data_10100 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of The Third PDZ Domain of Human Atrophin-1 Interacting Protein 1 (KIAA0705 Protein) ; _BMRB_accession_number 10100 _BMRB_flat_file_name bmr10100.str _Entry_type original _Submission_date 2007-02-13 _Accession_date 2007-02-13 _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 Miyamoto K. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 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" 542 "13C chemical shifts" 401 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-08-15 original author . stop_ _Original_release_date 2008-08-15 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 Atrophin-1 Interacting Protein 1 (KIAA0705 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 Miyamoto K. . . 2 Kigawa T. . . 3 Koshiba S. . . 4 Inoue M. . . 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 'Membrane Associated Guanylate Kinase Inverted-2 (MAGI-2)' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Membrane Associated Guanylate Kinase Inverted-2 (MAGI-2)' $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 ; GSSGSSGYKELDVHLRRMES GFGFRILGGDEPGQPILIGA VIAMGSADRDGRLHPGDELV YVDGIPVAGKTHRYVIDLMH HAARNGQVNLTVRRKVLSGP SSG ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 GLY 5 SER 6 SER 7 GLY 8 TYR 9 LYS 10 GLU 11 LEU 12 ASP 13 VAL 14 HIS 15 LEU 16 ARG 17 ARG 18 MET 19 GLU 20 SER 21 GLY 22 PHE 23 GLY 24 PHE 25 ARG 26 ILE 27 LEU 28 GLY 29 GLY 30 ASP 31 GLU 32 PRO 33 GLY 34 GLN 35 PRO 36 ILE 37 LEU 38 ILE 39 GLY 40 ALA 41 VAL 42 ILE 43 ALA 44 MET 45 GLY 46 SER 47 ALA 48 ASP 49 ARG 50 ASP 51 GLY 52 ARG 53 LEU 54 HIS 55 PRO 56 GLY 57 ASP 58 GLU 59 LEU 60 VAL 61 TYR 62 VAL 63 ASP 64 GLY 65 ILE 66 PRO 67 VAL 68 ALA 69 GLY 70 LYS 71 THR 72 HIS 73 ARG 74 TYR 75 VAL 76 ILE 77 ASP 78 LEU 79 MET 80 HIS 81 HIS 82 ALA 83 ALA 84 ARG 85 ASN 86 GLY 87 GLN 88 VAL 89 ASN 90 LEU 91 THR 92 VAL 93 ARG 94 ARG 95 LYS 96 VAL 97 LEU 98 SER 99 GLY 100 PRO 101 SER 102 SER 103 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-31 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 1UEP "Solution Structure Of The Third Pdz Domain Of Human Atrophin-1 Interacting Protein 1 (Kiaa0705 Protein)" 100.00 103 100.00 100.00 1.74e-65 GB EGW09165 "Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 2 [Cricetulus griseus]" 89.32 483 98.91 98.91 2.11e-55 GB ELK01009 "Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 2 [Pteropus alecto]" 54.37 420 98.21 98.21 1.52e-28 GB EMP32129 "Membrane-associated guanylate kinase, WW and PDZ domain-containing protein 2 [Chelonia mydas]" 88.35 469 98.90 100.00 6.61e-54 GB EPY80876 "membrane associated guanylate kinase, WW and PDZ domain containing 2 [Camelus ferus]" 89.32 494 98.91 98.91 2.47e-55 GB ERE90474 "membrane-associated guanylate kinase, WW and PDZ domain-containing protein 2 [Cricetulus griseus]" 89.32 484 98.91 98.91 2.02e-55 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 P021030-30 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 1.3 mM '[U-13C; U-15N]' 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 20020425 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 1.0.7 loop_ _Vendor _Address _Electronic_address 'Guntert, P.' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_software_6 _Saveframe_category software _Name OPALp _Version . loop_ _Vendor _Address _Electronic_address 'BILLETER, M.' . . 'GUNTERT, P.' . . 'KORADI, R.' . . stop_ loop_ _Task refinement 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 'Membrane Associated Guanylate Kinase Inverted-2 (MAGI-2)' _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 4.507 0.030 1 2 6 6 SER HB2 H 3.903 0.030 1 3 6 6 SER HB3 H 3.903 0.030 1 4 6 6 SER CA C 58.672 0.300 1 5 6 6 SER CB C 64.016 0.300 1 6 7 7 GLY H H 8.466 0.030 1 7 7 7 GLY HA2 H 3.957 0.030 1 8 7 7 GLY HA3 H 3.957 0.030 1 9 7 7 GLY C C 173.237 0.300 1 10 7 7 GLY CA C 45.383 0.300 1 11 7 7 GLY N N 109.953 0.300 1 12 8 8 TYR H H 7.997 0.030 1 13 8 8 TYR HA H 5.267 0.030 1 14 8 8 TYR HB2 H 2.762 0.030 1 15 8 8 TYR HB3 H 2.762 0.030 1 16 8 8 TYR HD1 H 6.826 0.030 1 17 8 8 TYR HD2 H 6.826 0.030 1 18 8 8 TYR HE1 H 6.796 0.030 1 19 8 8 TYR HE2 H 6.796 0.030 1 20 8 8 TYR C C 174.947 0.300 1 21 8 8 TYR CA C 57.139 0.300 1 22 8 8 TYR CB C 42.169 0.300 1 23 8 8 TYR CD1 C 133.068 0.300 1 24 8 8 TYR CD2 C 133.068 0.300 1 25 8 8 TYR CE1 C 118.253 0.300 1 26 8 8 TYR CE2 C 118.253 0.300 1 27 8 8 TYR N N 117.707 0.300 1 28 9 9 LYS H H 9.134 0.030 1 29 9 9 LYS HA H 4.706 0.030 1 30 9 9 LYS HB2 H 1.718 0.030 1 31 9 9 LYS HB3 H 1.718 0.030 1 32 9 9 LYS HG2 H 1.331 0.030 1 33 9 9 LYS HG3 H 1.331 0.030 1 34 9 9 LYS HD2 H 1.673 0.030 1 35 9 9 LYS HD3 H 1.673 0.030 1 36 9 9 LYS HE2 H 2.924 0.030 1 37 9 9 LYS HE3 H 2.924 0.030 1 38 9 9 LYS C C 174.505 0.300 1 39 9 9 LYS CA C 54.713 0.300 1 40 9 9 LYS CB C 35.624 0.300 1 41 9 9 LYS CG C 24.514 0.300 1 42 9 9 LYS CD C 29.391 0.300 1 43 9 9 LYS CE C 42.228 0.300 1 44 9 9 LYS N N 121.172 0.300 1 45 10 10 GLU H H 8.646 0.030 1 46 10 10 GLU HA H 5.430 0.030 1 47 10 10 GLU HB2 H 1.895 0.030 1 48 10 10 GLU HB3 H 1.895 0.030 1 49 10 10 GLU HG2 H 2.039 0.030 2 50 10 10 GLU HG3 H 2.197 0.030 2 51 10 10 GLU C C 175.818 0.300 1 52 10 10 GLU CA C 55.002 0.300 1 53 10 10 GLU CB C 32.402 0.300 1 54 10 10 GLU CG C 37.769 0.300 1 55 10 10 GLU N N 124.287 0.300 1 56 11 11 LEU H H 9.034 0.030 1 57 11 11 LEU HA H 4.694 0.030 1 58 11 11 LEU HB2 H 1.474 0.030 2 59 11 11 LEU HB3 H 1.420 0.030 2 60 11 11 LEU HG H 1.481 0.030 1 61 11 11 LEU HD1 H 0.651 0.030 1 62 11 11 LEU HD2 H 0.667 0.030 1 63 11 11 LEU C C 173.870 0.300 1 64 11 11 LEU CA C 55.031 0.300 1 65 11 11 LEU CB C 44.791 0.300 1 66 11 11 LEU CG C 26.801 0.300 1 67 11 11 LEU CD1 C 25.484 0.300 2 68 11 11 LEU CD2 C 25.631 0.300 2 69 11 11 LEU N N 123.387 0.300 1 70 12 12 ASP H H 8.260 0.030 1 71 12 12 ASP HA H 5.592 0.030 1 72 12 12 ASP HB2 H 2.614 0.030 2 73 12 12 ASP HB3 H 2.500 0.030 2 74 12 12 ASP C C 175.818 0.300 1 75 12 12 ASP CA C 53.000 0.300 1 76 12 12 ASP CB C 42.402 0.300 1 77 12 12 ASP N N 121.986 0.300 1 78 13 13 VAL H H 9.197 0.030 1 79 13 13 VAL HA H 4.004 0.030 1 80 13 13 VAL HB H 1.717 0.030 1 81 13 13 VAL HG1 H 0.646 0.030 1 82 13 13 VAL HG2 H 0.795 0.030 1 83 13 13 VAL C C 176.856 0.300 1 84 13 13 VAL CA C 61.943 0.300 1 85 13 13 VAL CB C 36.186 0.300 1 86 13 13 VAL CG1 C 21.221 0.300 1 87 13 13 VAL CG2 C 21.221 0.300 1 88 13 13 VAL N N 121.618 0.300 1 89 14 14 HIS H H 9.082 0.030 1 90 14 14 HIS HA H 5.480 0.030 1 91 14 14 HIS HB2 H 3.075 0.030 2 92 14 14 HIS HB3 H 3.128 0.030 2 93 14 14 HIS HD2 H 6.841 0.030 1 94 14 14 HIS HE1 H 7.736 0.030 1 95 14 14 HIS CA C 54.795 0.300 1 96 14 14 HIS CB C 31.736 0.300 1 97 14 14 HIS CD2 C 121.317 0.300 1 98 14 14 HIS CE1 C 137.430 0.300 1 99 14 14 HIS N N 120.036 0.300 1 100 15 15 LEU H H 8.324 0.030 1 101 15 15 LEU HA H 4.850 0.030 1 102 15 15 LEU HB2 H 1.521 0.030 1 103 15 15 LEU HB3 H 1.521 0.030 1 104 15 15 LEU HG H 1.379 0.030 1 105 15 15 LEU HD1 H 0.900 0.030 1 106 15 15 LEU HD2 H 0.837 0.030 1 107 15 15 LEU C C 175.939 0.300 1 108 15 15 LEU CA C 52.687 0.300 1 109 15 15 LEU CB C 46.427 0.300 1 110 15 15 LEU CG C 26.851 0.300 1 111 15 15 LEU CD1 C 23.435 0.300 2 112 15 15 LEU CD2 C 26.738 0.300 2 113 15 15 LEU N N 122.642 0.300 1 114 16 16 ARG H H 8.858 0.030 1 115 16 16 ARG HA H 4.819 0.030 1 116 16 16 ARG HB2 H 1.824 0.030 2 117 16 16 ARG HB3 H 1.943 0.030 2 118 16 16 ARG HG2 H 1.735 0.030 2 119 16 16 ARG HG3 H 1.806 0.030 2 120 16 16 ARG HD2 H 3.315 0.030 1 121 16 16 ARG HD3 H 3.315 0.030 1 122 16 16 ARG C C 176.487 0.300 1 123 16 16 ARG CA C 54.615 0.300 1 124 16 16 ARG CB C 31.403 0.300 1 125 16 16 ARG CG C 27.911 0.300 1 126 16 16 ARG CD C 43.174 0.300 1 127 16 16 ARG N N 119.758 0.300 1 128 17 17 ARG H H 7.911 0.030 1 129 17 17 ARG HA H 3.445 0.030 1 130 17 17 ARG HB2 H 1.348 0.030 2 131 17 17 ARG HB3 H 1.038 0.030 2 132 17 17 ARG HG2 H 1.516 0.030 2 133 17 17 ARG HG3 H 0.757 0.030 2 134 17 17 ARG HD2 H 3.101 0.030 2 135 17 17 ARG HD3 H 2.947 0.030 2 136 17 17 ARG C C 175.539 0.300 1 137 17 17 ARG CA C 56.961 0.300 1 138 17 17 ARG CB C 30.328 0.300 1 139 17 17 ARG CG C 26.419 0.300 1 140 17 17 ARG CD C 43.377 0.300 1 141 17 17 ARG N N 123.392 0.300 1 142 18 18 MET H H 7.802 0.030 1 143 18 18 MET HA H 4.734 0.030 1 144 18 18 MET HB2 H 1.993 0.030 2 145 18 18 MET HB3 H 2.415 0.030 2 146 18 18 MET HG2 H 2.607 0.030 1 147 18 18 MET HG3 H 2.607 0.030 1 148 18 18 MET HE H 2.178 0.030 1 149 18 18 MET C C 176.472 0.300 1 150 18 18 MET CA C 55.418 0.300 1 151 18 18 MET CB C 35.031 0.300 1 152 18 18 MET CG C 32.895 0.300 1 153 18 18 MET CE C 17.270 0.300 1 154 18 18 MET N N 124.758 0.300 1 155 19 19 GLU HA H 3.956 0.030 1 156 19 19 GLU HB2 H 2.069 0.030 2 157 19 19 GLU HB3 H 2.137 0.030 2 158 19 19 GLU HG2 H 2.319 0.030 1 159 19 19 GLU HG3 H 2.319 0.030 1 160 19 19 GLU CA C 60.020 0.300 1 161 19 19 GLU CB C 28.483 0.300 1 162 19 19 GLU CG C 36.400 0.300 1 163 20 20 SER HA H 4.426 0.030 1 164 20 20 SER HB2 H 4.064 0.030 2 165 20 20 SER HB3 H 3.849 0.030 2 166 20 20 SER CA C 57.835 0.300 1 167 20 20 SER CB C 63.375 0.300 1 168 21 21 GLY H H 7.780 0.030 1 169 21 21 GLY HA2 H 3.236 0.030 2 170 21 21 GLY HA3 H 4.329 0.030 2 171 21 21 GLY C C 174.561 0.300 1 172 21 21 GLY CA C 45.095 0.300 1 173 21 21 GLY N N 109.838 0.300 1 174 22 22 PHE HA H 4.756 0.030 1 175 22 22 PHE HB2 H 3.403 0.030 2 176 22 22 PHE HB3 H 2.614 0.030 2 177 22 22 PHE HD1 H 7.047 0.030 1 178 22 22 PHE HD2 H 7.047 0.030 1 179 22 22 PHE HE1 H 7.053 0.030 1 180 22 22 PHE HE2 H 7.053 0.030 1 181 22 22 PHE HZ H 6.671 0.030 1 182 22 22 PHE CA C 59.254 0.300 1 183 22 22 PHE CB C 40.632 0.300 1 184 22 22 PHE CD1 C 132.051 0.300 1 185 22 22 PHE CD2 C 132.051 0.300 1 186 22 22 PHE CE1 C 131.051 0.300 1 187 22 22 PHE CE2 C 131.051 0.300 1 188 22 22 PHE CZ C 128.598 0.300 1 189 23 23 GLY H H 8.649 0.030 1 190 23 23 GLY HA2 H 4.295 0.030 2 191 23 23 GLY HA3 H 3.927 0.030 2 192 23 23 GLY C C 175.803 0.300 1 193 23 23 GLY CA C 47.106 0.300 1 194 23 23 GLY N N 106.972 0.300 1 195 24 24 PHE H H 7.440 0.030 1 196 24 24 PHE HA H 5.546 0.030 1 197 24 24 PHE HB2 H 3.141 0.030 2 198 24 24 PHE HB3 H 2.910 0.030 2 199 24 24 PHE HD1 H 6.888 0.030 1 200 24 24 PHE HD2 H 6.888 0.030 1 201 24 24 PHE HE1 H 6.825 0.030 1 202 24 24 PHE HE2 H 6.825 0.030 1 203 24 24 PHE HZ H 6.990 0.030 1 204 24 24 PHE C C 172.555 0.300 1 205 24 24 PHE CA C 56.108 0.300 1 206 24 24 PHE CB C 41.060 0.300 1 207 24 24 PHE CD1 C 132.454 0.300 1 208 24 24 PHE CD2 C 132.454 0.300 1 209 24 24 PHE CE1 C 130.404 0.300 1 210 24 24 PHE CE2 C 130.404 0.300 1 211 24 24 PHE CZ C 129.364 0.300 1 212 24 24 PHE N N 115.448 0.300 1 213 25 25 ARG H H 8.538 0.030 1 214 25 25 ARG HA H 4.844 0.030 1 215 25 25 ARG HB2 H 2.000 0.030 2 216 25 25 ARG HB3 H 1.805 0.030 2 217 25 25 ARG HG2 H 1.606 0.030 1 218 25 25 ARG HG3 H 1.606 0.030 1 219 25 25 ARG HD2 H 3.255 0.030 1 220 25 25 ARG HD3 H 3.255 0.030 1 221 25 25 ARG C C 176.127 0.300 1 222 25 25 ARG CA C 53.933 0.300 1 223 25 25 ARG CB C 33.151 0.300 1 224 25 25 ARG CG C 27.702 0.300 1 225 25 25 ARG CD C 43.106 0.300 1 226 25 25 ARG N N 120.642 0.300 1 227 26 26 ILE H H 8.796 0.030 1 228 26 26 ILE HA H 5.053 0.030 1 229 26 26 ILE HB H 1.749 0.030 1 230 26 26 ILE HG12 H 1.454 0.030 2 231 26 26 ILE HG13 H 1.019 0.030 2 232 26 26 ILE HG2 H 0.833 0.030 1 233 26 26 ILE HD1 H 0.636 0.030 1 234 26 26 ILE C C 174.961 0.300 1 235 26 26 ILE CA C 60.246 0.300 1 236 26 26 ILE CB C 40.540 0.300 1 237 26 26 ILE CG1 C 27.151 0.300 1 238 26 26 ILE CG2 C 18.575 0.300 1 239 26 26 ILE CD1 C 13.908 0.300 1 240 26 26 ILE N N 119.892 0.300 1 241 27 27 LEU H H 9.364 0.030 1 242 27 27 LEU HA H 4.856 0.030 1 243 27 27 LEU HB2 H 1.684 0.030 2 244 27 27 LEU HB3 H 1.561 0.030 2 245 27 27 LEU HG H 1.477 0.030 1 246 27 27 LEU HD1 H 0.938 0.030 1 247 27 27 LEU HD2 H 0.957 0.030 1 248 27 27 LEU C C 175.891 0.300 1 249 27 27 LEU CA C 53.720 0.300 1 250 27 27 LEU CB C 45.866 0.300 1 251 27 27 LEU CG C 27.141 0.300 1 252 27 27 LEU CD1 C 25.537 0.300 2 253 27 27 LEU CD2 C 24.188 0.300 2 254 27 27 LEU N N 126.502 0.300 1 255 28 28 GLY H H 8.611 0.030 1 256 28 28 GLY HA2 H 4.806 0.030 2 257 28 28 GLY HA3 H 3.875 0.030 2 258 28 28 GLY C C 174.998 0.300 1 259 28 28 GLY CA C 44.350 0.300 1 260 28 28 GLY N N 107.962 0.300 1 261 29 29 GLY H H 7.361 0.030 1 262 29 29 GLY HA2 H 3.906 0.030 2 263 29 29 GLY HA3 H 3.917 0.030 2 264 29 29 GLY C C 175.063 0.300 1 265 29 29 GLY CA C 46.697 0.300 1 266 29 29 GLY N N 103.479 0.300 1 267 30 30 ASP H H 8.472 0.030 1 268 30 30 ASP HA H 4.514 0.030 1 269 30 30 ASP HB2 H 2.708 0.030 2 270 30 30 ASP HB3 H 2.739 0.030 2 271 30 30 ASP C C 176.081 0.300 1 272 30 30 ASP CA C 56.495 0.300 1 273 30 30 ASP CB C 41.131 0.300 1 274 30 30 ASP N N 119.542 0.300 1 275 31 31 GLU H H 7.430 0.030 1 276 31 31 GLU HA H 4.768 0.030 1 277 31 31 GLU HB2 H 1.669 0.030 2 278 31 31 GLU HB3 H 2.047 0.030 2 279 31 31 GLU HG2 H 2.195 0.030 1 280 31 31 GLU HG3 H 2.195 0.030 1 281 31 31 GLU C C 173.748 0.300 1 282 31 31 GLU CA C 52.900 0.300 1 283 31 31 GLU CB C 31.085 0.300 1 284 31 31 GLU CG C 35.601 0.300 1 285 31 31 GLU N N 115.934 0.300 1 286 32 32 PRO HA H 4.078 0.030 1 287 32 32 PRO HB2 H 2.281 0.030 2 288 32 32 PRO HB3 H 1.920 0.030 2 289 32 32 PRO HG2 H 1.925 0.030 2 290 32 32 PRO HG3 H 2.162 0.030 2 291 32 32 PRO HD2 H 3.720 0.030 2 292 32 32 PRO HD3 H 3.786 0.030 2 293 32 32 PRO CA C 64.065 0.300 1 294 32 32 PRO CB C 31.769 0.300 1 295 32 32 PRO CG C 27.861 0.300 1 296 32 32 PRO CD C 50.724 0.300 1 297 33 33 GLY H H 8.882 0.030 1 298 33 33 GLY HA2 H 4.374 0.030 2 299 33 33 GLY HA3 H 3.610 0.030 2 300 33 33 GLY C C 174.493 0.300 1 301 33 33 GLY CA C 45.205 0.300 1 302 33 33 GLY N N 112.743 0.300 1 303 34 34 GLN H H 7.814 0.030 1 304 34 34 GLN HA H 4.734 0.030 1 305 34 34 GLN HB2 H 2.056 0.030 2 306 34 34 GLN HB3 H 2.255 0.030 2 307 34 34 GLN HG2 H 2.527 0.030 2 308 34 34 GLN HG3 H 2.558 0.030 2 309 34 34 GLN HE21 H 7.588 0.030 2 310 34 34 GLN HE22 H 7.067 0.030 2 311 34 34 GLN C C 174.702 0.300 1 312 34 34 GLN CA C 53.677 0.300 1 313 34 34 GLN CB C 29.141 0.300 1 314 34 34 GLN CG C 33.750 0.300 1 315 34 34 GLN N N 121.592 0.300 1 316 34 34 GLN NE2 N 112.009 0.300 1 317 35 35 PRO HA H 4.364 0.030 1 318 35 35 PRO HB2 H 2.218 0.030 2 319 35 35 PRO HB3 H 1.712 0.030 2 320 35 35 PRO HG2 H 2.037 0.030 1 321 35 35 PRO HG3 H 2.037 0.030 1 322 35 35 PRO HD2 H 3.727 0.030 2 323 35 35 PRO HD3 H 3.996 0.030 2 324 35 35 PRO CA C 63.394 0.300 1 325 35 35 PRO CB C 32.651 0.300 1 326 35 35 PRO CG C 27.447 0.300 1 327 35 35 PRO CD C 50.971 0.300 1 328 36 36 ILE H H 8.803 0.030 1 329 36 36 ILE HA H 4.541 0.030 1 330 36 36 ILE HB H 1.849 0.030 1 331 36 36 ILE HG12 H 1.576 0.030 2 332 36 36 ILE HG13 H 1.001 0.030 2 333 36 36 ILE HG2 H 0.852 0.030 1 334 36 36 ILE HD1 H 0.770 0.030 1 335 36 36 ILE C C 174.722 0.300 1 336 36 36 ILE CA C 60.590 0.300 1 337 36 36 ILE CB C 37.888 0.300 1 338 36 36 ILE CG1 C 28.131 0.300 1 339 36 36 ILE CG2 C 19.625 0.300 1 340 36 36 ILE CD1 C 12.819 0.300 1 341 36 36 ILE N N 124.492 0.300 1 342 37 37 LEU H H 8.837 0.030 1 343 37 37 LEU HA H 5.398 0.030 1 344 37 37 LEU HB2 H 1.522 0.030 2 345 37 37 LEU HB3 H 1.277 0.030 2 346 37 37 LEU HG H 1.568 0.030 1 347 37 37 LEU HD1 H 0.885 0.030 1 348 37 37 LEU HD2 H 0.809 0.030 1 349 37 37 LEU C C 177.046 0.300 1 350 37 37 LEU CA C 52.682 0.300 1 351 37 37 LEU CB C 46.003 0.300 1 352 37 37 LEU CG C 27.157 0.300 1 353 37 37 LEU CD1 C 25.552 0.300 2 354 37 37 LEU CD2 C 23.638 0.300 2 355 37 37 LEU N N 126.136 0.300 1 356 38 38 ILE H H 8.900 0.030 1 357 38 38 ILE HA H 4.217 0.030 1 358 38 38 ILE HB H 2.298 0.030 1 359 38 38 ILE HG12 H 1.485 0.030 2 360 38 38 ILE HG13 H 1.200 0.030 2 361 38 38 ILE HG2 H 0.746 0.030 1 362 38 38 ILE HD1 H 0.373 0.030 1 363 38 38 ILE C C 177.051 0.300 1 364 38 38 ILE CA C 59.918 0.300 1 365 38 38 ILE CB C 35.247 0.300 1 366 38 38 ILE CG1 C 27.034 0.300 1 367 38 38 ILE CG2 C 17.093 0.300 1 368 38 38 ILE CD1 C 10.363 0.300 1 369 38 38 ILE N N 118.792 0.300 1 370 39 39 GLY H H 9.244 0.030 1 371 39 39 GLY HA2 H 4.335 0.030 2 372 39 39 GLY HA3 H 3.380 0.030 2 373 39 39 GLY C C 171.570 0.300 1 374 39 39 GLY CA C 45.181 0.300 1 375 39 39 GLY N N 119.577 0.300 1 376 40 40 ALA H H 7.714 0.030 1 377 40 40 ALA HA H 4.236 0.030 1 378 40 40 ALA HB H 1.282 0.030 1 379 40 40 ALA C C 176.402 0.300 1 380 40 40 ALA CA C 52.685 0.300 1 381 40 40 ALA CB C 20.360 0.300 1 382 40 40 ALA N N 120.992 0.300 1 383 41 41 VAL H H 8.549 0.030 1 384 41 41 VAL HA H 4.293 0.030 1 385 41 41 VAL HB H 1.975 0.030 1 386 41 41 VAL HG1 H 0.912 0.030 1 387 41 41 VAL HG2 H 0.737 0.030 1 388 41 41 VAL C C 175.720 0.300 1 389 41 41 VAL CA C 62.305 0.300 1 390 41 41 VAL CB C 32.831 0.300 1 391 41 41 VAL CG1 C 21.564 0.300 2 392 41 41 VAL CG2 C 20.751 0.300 2 393 41 41 VAL N N 121.892 0.300 1 394 42 42 ILE H H 7.806 0.030 1 395 42 42 ILE HA H 3.932 0.030 1 396 42 42 ILE HB H 1.690 0.030 1 397 42 42 ILE HG12 H 1.393 0.030 2 398 42 42 ILE HG13 H 1.175 0.030 2 399 42 42 ILE HG2 H 0.945 0.030 1 400 42 42 ILE HD1 H 0.725 0.030 1 401 42 42 ILE C C 176.687 0.300 1 402 42 42 ILE CA C 60.809 0.300 1 403 42 42 ILE CB C 37.787 0.300 1 404 42 42 ILE CG1 C 27.872 0.300 1 405 42 42 ILE CG2 C 17.372 0.300 1 406 42 42 ILE CD1 C 11.691 0.300 1 407 42 42 ILE N N 127.209 0.300 1 408 43 43 ALA H H 9.044 0.030 1 409 43 43 ALA HA H 4.076 0.030 1 410 43 43 ALA HB H 1.423 0.030 1 411 43 43 ALA CA C 54.189 0.300 1 412 43 43 ALA CB C 18.195 0.300 1 413 44 44 MET H H 9.640 0.030 1 414 44 44 MET HA H 4.037 0.030 1 415 44 44 MET HB2 H 2.282 0.030 2 416 44 44 MET HB3 H 2.505 0.030 2 417 44 44 MET HG2 H 2.651 0.030 2 418 44 44 MET HG3 H 2.464 0.030 2 419 44 44 MET HE H 2.101 0.030 1 420 44 44 MET CA C 57.116 0.300 1 421 44 44 MET CB C 29.456 0.300 1 422 44 44 MET CG C 32.942 0.300 1 423 44 44 MET CE C 16.881 0.300 1 424 45 45 GLY H H 7.888 0.030 1 425 45 45 GLY HA2 H 4.419 0.030 2 426 45 45 GLY HA3 H 3.878 0.030 2 427 45 45 GLY C C 174.056 0.300 1 428 45 45 GLY CA C 44.981 0.300 1 429 45 45 GLY N N 107.029 0.300 1 430 46 46 SER H H 9.014 0.030 1 431 46 46 SER HA H 4.165 0.030 1 432 46 46 SER HB2 H 4.105 0.030 2 433 46 46 SER HB3 H 4.216 0.030 2 434 46 46 SER CA C 61.944 0.300 1 435 46 46 SER CB C 63.478 0.300 1 436 46 46 SER N N 112.892 0.300 1 437 47 47 ALA H H 7.909 0.030 1 438 47 47 ALA HA H 4.296 0.030 1 439 47 47 ALA HB H 1.541 0.030 1 440 47 47 ALA CA C 54.735 0.300 1 441 47 47 ALA CB C 18.748 0.300 1 442 47 47 ALA N N 120.328 0.300 1 443 48 48 ASP H H 9.675 0.030 1 444 48 48 ASP HA H 4.301 0.030 1 445 48 48 ASP HB2 H 2.733 0.030 2 446 48 48 ASP HB3 H 2.845 0.030 2 447 48 48 ASP CA C 57.346 0.300 1 448 48 48 ASP CB C 43.263 0.300 1 449 48 48 ASP N N 124.482 0.300 1 450 49 49 ARG H H 8.491 0.030 1 451 49 49 ARG HA H 3.955 0.030 1 452 49 49 ARG HB2 H 1.805 0.030 2 453 49 49 ARG HB3 H 1.916 0.030 2 454 49 49 ARG HG2 H 1.696 0.030 1 455 49 49 ARG HG3 H 1.696 0.030 1 456 49 49 ARG HD2 H 3.077 0.030 1 457 49 49 ARG HD3 H 3.077 0.030 1 458 49 49 ARG C C 178.674 0.300 1 459 49 49 ARG CA C 58.777 0.300 1 460 49 49 ARG CB C 30.098 0.300 1 461 49 49 ARG CG C 27.993 0.300 1 462 49 49 ARG CD C 43.573 0.300 1 463 49 49 ARG N N 117.104 0.300 1 464 50 50 ASP H H 7.951 0.030 1 465 50 50 ASP HA H 4.457 0.030 1 466 50 50 ASP HB2 H 2.587 0.030 2 467 50 50 ASP HB3 H 2.810 0.030 2 468 50 50 ASP C C 177.773 0.300 1 469 50 50 ASP CA C 57.044 0.300 1 470 50 50 ASP CB C 43.851 0.300 1 471 50 50 ASP N N 117.992 0.300 1 472 51 51 GLY H H 7.577 0.030 1 473 51 51 GLY HA2 H 4.058 0.030 1 474 51 51 GLY HA3 H 4.058 0.030 1 475 51 51 GLY C C 174.798 0.300 1 476 51 51 GLY CA C 46.522 0.300 1 477 51 51 GLY N N 103.849 0.300 1 478 52 52 ARG H H 7.832 0.030 1 479 52 52 ARG HA H 4.283 0.030 1 480 52 52 ARG HB2 H 1.526 0.030 2 481 52 52 ARG HB3 H 1.984 0.030 2 482 52 52 ARG HG2 H 1.737 0.030 1 483 52 52 ARG HG3 H 1.737 0.030 1 484 52 52 ARG HD2 H 3.448 0.030 2 485 52 52 ARG HD3 H 3.142 0.030 2 486 52 52 ARG HE H 7.707 0.030 1 487 52 52 ARG C C 176.855 0.300 1 488 52 52 ARG CA C 58.644 0.300 1 489 52 52 ARG CB C 33.530 0.300 1 490 52 52 ARG CG C 27.751 0.300 1 491 52 52 ARG CD C 44.160 0.300 1 492 52 52 ARG N N 118.442 0.300 1 493 53 53 LEU H H 9.040 0.030 1 494 53 53 LEU HA H 3.907 0.030 1 495 53 53 LEU HB2 H 1.082 0.030 2 496 53 53 LEU HB3 H 1.413 0.030 2 497 53 53 LEU HG H 1.570 0.030 1 498 53 53 LEU HD1 H 0.393 0.030 1 499 53 53 LEU HD2 H 0.377 0.030 1 500 53 53 LEU CA C 55.051 0.300 1 501 53 53 LEU CB C 44.150 0.300 1 502 53 53 LEU CG C 26.131 0.300 1 503 53 53 LEU CD1 C 24.831 0.300 2 504 53 53 LEU CD2 C 25.871 0.300 2 505 53 53 LEU N N 133.985 0.300 1 506 54 54 HIS H H 8.800 0.030 1 507 54 54 HIS HA H 5.250 0.030 1 508 54 54 HIS HB2 H 3.032 0.030 1 509 54 54 HIS HB3 H 3.032 0.030 1 510 54 54 HIS HD2 H 6.884 0.030 1 511 54 54 HIS C C 172.089 0.300 1 512 54 54 HIS CA C 51.152 0.300 1 513 54 54 HIS CB C 31.749 0.300 1 514 54 54 HIS CD2 C 118.767 0.300 1 515 54 54 HIS N N 121.162 0.300 1 516 55 55 PRO HA H 4.225 0.030 1 517 55 55 PRO HB2 H 2.185 0.030 2 518 55 55 PRO HB3 H 1.837 0.030 2 519 55 55 PRO HG2 H 2.016 0.030 2 520 55 55 PRO HG3 H 2.168 0.030 2 521 55 55 PRO HD2 H 3.498 0.030 2 522 55 55 PRO HD3 H 3.766 0.030 2 523 55 55 PRO CA C 63.466 0.300 1 524 55 55 PRO CB C 31.620 0.300 1 525 55 55 PRO CG C 28.405 0.300 1 526 55 55 PRO CD C 50.951 0.300 1 527 56 56 GLY H H 9.598 0.030 1 528 56 56 GLY HA2 H 4.538 0.030 2 529 56 56 GLY HA3 H 3.555 0.030 2 530 56 56 GLY C C 174.231 0.300 1 531 56 56 GLY CA C 44.956 0.300 1 532 56 56 GLY N N 114.970 0.300 1 533 57 57 ASP H H 7.833 0.030 1 534 57 57 ASP HA H 4.617 0.030 1 535 57 57 ASP HB2 H 2.605 0.030 2 536 57 57 ASP HB3 H 2.273 0.030 2 537 57 57 ASP C C 174.795 0.300 1 538 57 57 ASP CA C 55.722 0.300 1 539 57 57 ASP CB C 40.804 0.300 1 540 57 57 ASP N N 122.642 0.300 1 541 58 58 GLU H H 8.891 0.030 1 542 58 58 GLU HA H 4.919 0.030 1 543 58 58 GLU HB2 H 1.885 0.030 2 544 58 58 GLU HB3 H 1.968 0.030 2 545 58 58 GLU HG2 H 1.996 0.030 2 546 58 58 GLU HG3 H 2.427 0.030 2 547 58 58 GLU C C 176.499 0.300 1 548 58 58 GLU CA C 54.708 0.300 1 549 58 58 GLU CB C 31.161 0.300 1 550 58 58 GLU CG C 35.816 0.300 1 551 58 58 GLU N N 121.750 0.300 1 552 59 59 LEU H H 8.991 0.030 1 553 59 59 LEU HA H 4.254 0.030 1 554 59 59 LEU HB2 H 1.493 0.030 2 555 59 59 LEU HB3 H 1.223 0.030 2 556 59 59 LEU HG H 1.369 0.030 1 557 59 59 LEU HD1 H 0.720 0.030 1 558 59 59 LEU HD2 H 0.837 0.030 1 559 59 59 LEU C C 174.771 0.300 1 560 59 59 LEU CA C 56.174 0.300 1 561 59 59 LEU CB C 43.407 0.300 1 562 59 59 LEU CG C 27.651 0.300 1 563 59 59 LEU CD1 C 26.011 0.300 2 564 59 59 LEU CD2 C 25.104 0.300 2 565 59 59 LEU N N 127.972 0.300 1 566 60 60 VAL H H 8.621 0.030 1 567 60 60 VAL HA H 4.169 0.030 1 568 60 60 VAL HB H 1.637 0.030 1 569 60 60 VAL HG1 H 0.533 0.030 1 570 60 60 VAL HG2 H 0.727 0.030 1 571 60 60 VAL C C 177.254 0.300 1 572 60 60 VAL CA C 63.473 0.300 1 573 60 60 VAL CB C 33.921 0.300 1 574 60 60 VAL CG1 C 22.005 0.300 2 575 60 60 VAL CG2 C 20.327 0.300 2 576 60 60 VAL N N 119.532 0.300 1 577 61 61 TYR H H 7.936 0.030 1 578 61 61 TYR HA H 5.535 0.030 1 579 61 61 TYR HB2 H 2.595 0.030 2 580 61 61 TYR HB3 H 2.770 0.030 2 581 61 61 TYR HD1 H 6.692 0.030 1 582 61 61 TYR HD2 H 6.692 0.030 1 583 61 61 TYR HE1 H 6.766 0.030 1 584 61 61 TYR HE2 H 6.766 0.030 1 585 61 61 TYR C C 175.084 0.300 1 586 61 61 TYR CA C 57.255 0.300 1 587 61 61 TYR CB C 43.573 0.300 1 588 61 61 TYR CD1 C 132.685 0.300 1 589 61 61 TYR CD2 C 132.685 0.300 1 590 61 61 TYR CE1 C 118.276 0.300 1 591 61 61 TYR CE2 C 118.276 0.300 1 592 61 61 TYR N N 117.469 0.300 1 593 62 62 VAL H H 8.576 0.030 1 594 62 62 VAL HA H 4.368 0.030 1 595 62 62 VAL HB H 1.958 0.030 1 596 62 62 VAL HG1 H 0.825 0.030 1 597 62 62 VAL HG2 H 0.725 0.030 1 598 62 62 VAL C C 174.864 0.300 1 599 62 62 VAL CA C 61.825 0.300 1 600 62 62 VAL CB C 33.940 0.300 1 601 62 62 VAL CG1 C 21.744 0.300 2 602 62 62 VAL CG2 C 20.951 0.300 2 603 62 62 VAL N N 119.692 0.300 1 604 63 63 ASP H H 9.902 0.030 1 605 63 63 ASP HA H 4.456 0.030 1 606 63 63 ASP HB2 H 3.008 0.030 2 607 63 63 ASP HB3 H 2.739 0.030 2 608 63 63 ASP C C 176.402 0.300 1 609 63 63 ASP CA C 56.047 0.300 1 610 63 63 ASP CB C 39.353 0.300 1 611 63 63 ASP N N 127.592 0.300 1 612 64 64 GLY H H 8.580 0.030 1 613 64 64 GLY HA2 H 4.095 0.030 2 614 64 64 GLY HA3 H 3.406 0.030 2 615 64 64 GLY C C 173.748 0.300 1 616 64 64 GLY CA C 45.277 0.300 1 617 64 64 GLY N N 101.570 0.300 1 618 65 65 ILE H H 8.561 0.030 1 619 65 65 ILE HA H 4.637 0.030 1 620 65 65 ILE HB H 2.454 0.030 1 621 65 65 ILE HG12 H 1.632 0.030 2 622 65 65 ILE HG13 H 1.292 0.030 2 623 65 65 ILE HG2 H 1.094 0.030 1 624 65 65 ILE HD1 H 0.951 0.030 1 625 65 65 ILE C C 174.819 0.300 1 626 65 65 ILE CA C 57.745 0.300 1 627 65 65 ILE CB C 38.483 0.300 1 628 65 65 ILE CG1 C 27.601 0.300 1 629 65 65 ILE CG2 C 17.051 0.300 1 630 65 65 ILE CD1 C 12.425 0.300 1 631 65 65 ILE N N 126.080 0.300 1 632 66 66 PRO HA H 4.552 0.030 1 633 66 66 PRO HB2 H 2.118 0.030 2 634 66 66 PRO HB3 H 2.036 0.030 2 635 66 66 PRO HG2 H 2.218 0.030 2 636 66 66 PRO HG3 H 2.249 0.030 2 637 66 66 PRO HD2 H 4.043 0.030 2 638 66 66 PRO HD3 H 4.123 0.030 2 639 66 66 PRO CA C 62.367 0.300 1 640 66 66 PRO CB C 31.785 0.300 1 641 66 66 PRO CG C 27.387 0.300 1 642 66 66 PRO CD C 51.344 0.300 1 643 67 67 VAL H H 7.532 0.030 1 644 67 67 VAL HA H 4.295 0.030 1 645 67 67 VAL HB H 2.242 0.030 1 646 67 67 VAL HG1 H 0.867 0.030 1 647 67 67 VAL HG2 H 0.505 0.030 1 648 67 67 VAL C C 175.160 0.300 1 649 67 67 VAL CA C 60.702 0.300 1 650 67 67 VAL CB C 32.051 0.300 1 651 67 67 VAL CG1 C 22.553 0.300 2 652 67 67 VAL CG2 C 19.251 0.300 2 653 67 67 VAL N N 114.116 0.300 1 654 68 68 ALA H H 7.841 0.030 1 655 68 68 ALA HA H 4.282 0.030 1 656 68 68 ALA HB H 1.312 0.030 1 657 68 68 ALA C C 179.653 0.300 1 658 68 68 ALA CA C 53.746 0.300 1 659 68 68 ALA CB C 17.777 0.300 1 660 68 68 ALA N N 124.477 0.300 1 661 69 69 GLY H H 8.717 0.030 1 662 69 69 GLY HA2 H 4.120 0.030 2 663 69 69 GLY HA3 H 3.596 0.030 2 664 69 69 GLY C C 174.670 0.300 1 665 69 69 GLY CA C 45.882 0.300 1 666 69 69 GLY N N 111.592 0.300 1 667 70 70 LYS H H 7.864 0.030 1 668 70 70 LYS HA H 4.530 0.030 1 669 70 70 LYS HB2 H 1.961 0.030 2 670 70 70 LYS HB3 H 1.688 0.030 2 671 70 70 LYS HG2 H 1.053 0.030 2 672 70 70 LYS HG3 H 1.017 0.030 2 673 70 70 LYS HD2 H 1.199 0.030 2 674 70 70 LYS HD3 H 0.745 0.030 2 675 70 70 LYS HE2 H 2.546 0.030 2 676 70 70 LYS HE3 H 2.667 0.030 2 677 70 70 LYS C C 175.902 0.300 1 678 70 70 LYS CA C 53.329 0.300 1 679 70 70 LYS CB C 32.508 0.300 1 680 70 70 LYS CG C 24.994 0.300 1 681 70 70 LYS CD C 27.334 0.300 1 682 70 70 LYS CE C 42.324 0.300 1 683 70 70 LYS N N 118.592 0.300 1 684 71 71 THR H H 7.689 0.030 1 685 71 71 THR HA H 4.661 0.030 1 686 71 71 THR HB H 4.793 0.030 1 687 71 71 THR HG2 H 1.254 0.030 1 688 71 71 THR C C 175.421 0.300 1 689 71 71 THR CA C 60.631 0.300 1 690 71 71 THR CB C 71.760 0.300 1 691 71 71 THR CG2 C 21.976 0.300 1 692 71 71 THR N N 107.334 0.300 1 693 72 72 HIS H H 8.668 0.030 1 694 72 72 HIS HA H 3.867 0.030 1 695 72 72 HIS HB2 H 3.403 0.030 2 696 72 72 HIS HB3 H 3.156 0.030 2 697 72 72 HIS HD2 H 6.821 0.030 1 698 72 72 HIS HE1 H 7.806 0.030 1 699 72 72 HIS C C 176.989 0.300 1 700 72 72 HIS CA C 61.079 0.300 1 701 72 72 HIS CB C 30.128 0.300 1 702 72 72 HIS CD2 C 121.174 0.300 1 703 72 72 HIS CE1 C 138.063 0.300 1 704 72 72 HIS N N 120.268 0.300 1 705 73 73 ARG H H 8.365 0.030 1 706 73 73 ARG HA H 3.945 0.030 1 707 73 73 ARG HB2 H 1.988 0.030 2 708 73 73 ARG HB3 H 1.840 0.030 2 709 73 73 ARG HG2 H 1.695 0.030 2 710 73 73 ARG HG3 H 1.761 0.030 2 711 73 73 ARG HD2 H 3.260 0.030 1 712 73 73 ARG HD3 H 3.260 0.030 1 713 73 73 ARG C C 177.424 0.300 1 714 73 73 ARG CA C 58.877 0.300 1 715 73 73 ARG CB C 29.737 0.300 1 716 73 73 ARG CG C 26.839 0.300 1 717 73 73 ARG CD C 43.078 0.300 1 718 73 73 ARG N N 116.343 0.300 1 719 74 74 TYR H H 7.628 0.030 1 720 74 74 TYR HA H 4.237 0.030 1 721 74 74 TYR HB2 H 3.178 0.030 2 722 74 74 TYR HB3 H 3.321 0.030 2 723 74 74 TYR HD1 H 7.027 0.030 1 724 74 74 TYR HD2 H 7.027 0.030 1 725 74 74 TYR HE1 H 6.803 0.030 1 726 74 74 TYR HE2 H 6.803 0.030 1 727 74 74 TYR C C 178.020 0.300 1 728 74 74 TYR CA C 61.210 0.300 1 729 74 74 TYR CB C 39.019 0.300 1 730 74 74 TYR CD1 C 133.419 0.300 1 731 74 74 TYR CD2 C 133.419 0.300 1 732 74 74 TYR CE1 C 118.687 0.300 1 733 74 74 TYR CE2 C 118.687 0.300 1 734 74 74 TYR N N 119.892 0.300 1 735 75 75 VAL H H 7.749 0.030 1 736 75 75 VAL HA H 3.417 0.030 1 737 75 75 VAL HB H 2.089 0.030 1 738 75 75 VAL HG1 H 1.110 0.030 1 739 75 75 VAL HG2 H 0.853 0.030 1 740 75 75 VAL C C 177.609 0.300 1 741 75 75 VAL CA C 66.972 0.300 1 742 75 75 VAL CB C 31.201 0.300 1 743 75 75 VAL CG1 C 24.120 0.300 2 744 75 75 VAL CG2 C 22.553 0.300 2 745 75 75 VAL N N 118.317 0.300 1 746 76 76 ILE H H 8.525 0.030 1 747 76 76 ILE HA H 3.586 0.030 1 748 76 76 ILE HB H 2.009 0.030 1 749 76 76 ILE HG12 H 1.284 0.030 1 750 76 76 ILE HG13 H 1.284 0.030 1 751 76 76 ILE HG2 H 0.792 0.030 1 752 76 76 ILE HD1 H 0.632 0.030 1 753 76 76 ILE C C 178.814 0.300 1 754 76 76 ILE CA C 63.255 0.300 1 755 76 76 ILE CB C 35.677 0.300 1 756 76 76 ILE CG1 C 27.927 0.300 1 757 76 76 ILE CG2 C 17.772 0.300 1 758 76 76 ILE CD1 C 10.616 0.300 1 759 76 76 ILE N N 121.542 0.300 1 760 77 77 ASP H H 7.989 0.030 1 761 77 77 ASP HA H 4.497 0.030 1 762 77 77 ASP HB2 H 2.802 0.030 2 763 77 77 ASP HB3 H 2.577 0.030 2 764 77 77 ASP C C 179.765 0.300 1 765 77 77 ASP CA C 57.996 0.300 1 766 77 77 ASP CB C 39.964 0.300 1 767 77 77 ASP N N 121.542 0.300 1 768 78 78 LEU H H 7.784 0.030 1 769 78 78 LEU HA H 4.086 0.030 1 770 78 78 LEU HB2 H 1.960 0.030 2 771 78 78 LEU HB3 H 1.425 0.030 2 772 78 78 LEU HG H 1.571 0.030 1 773 78 78 LEU HD1 H 0.792 0.030 1 774 78 78 LEU HD2 H 0.771 0.030 1 775 78 78 LEU C C 180.994 0.300 1 776 78 78 LEU CA C 58.182 0.300 1 777 78 78 LEU CB C 41.918 0.300 1 778 78 78 LEU CG C 26.015 0.300 1 779 78 78 LEU CD1 C 26.015 0.300 2 780 78 78 LEU CD2 C 22.635 0.300 2 781 78 78 LEU N N 120.992 0.300 1 782 79 79 MET H H 8.456 0.030 1 783 79 79 MET HA H 4.460 0.030 1 784 79 79 MET HB2 H 2.323 0.030 2 785 79 79 MET HB3 H 2.101 0.030 2 786 79 79 MET HG2 H 2.526 0.030 2 787 79 79 MET HG3 H 2.649 0.030 2 788 79 79 MET HE H 1.749 0.030 1 789 79 79 MET C C 180.005 0.300 1 790 79 79 MET CA C 56.498 0.300 1 791 79 79 MET CB C 29.876 0.300 1 792 79 79 MET CG C 31.620 0.300 1 793 79 79 MET CE C 16.341 0.300 1 794 79 79 MET N N 119.522 0.300 1 795 80 80 HIS H H 8.670 0.030 1 796 80 80 HIS HA H 4.548 0.030 1 797 80 80 HIS HB2 H 3.232 0.030 2 798 80 80 HIS HB3 H 3.343 0.030 2 799 80 80 HIS HD2 H 6.934 0.030 1 800 80 80 HIS C C 178.787 0.300 1 801 80 80 HIS CA C 59.346 0.300 1 802 80 80 HIS CB C 30.128 0.300 1 803 80 80 HIS CD2 C 119.897 0.300 1 804 80 80 HIS N N 123.192 0.300 1 805 81 81 HIS H H 8.023 0.030 1 806 81 81 HIS HA H 4.321 0.030 1 807 81 81 HIS HB2 H 3.325 0.030 2 808 81 81 HIS HB3 H 3.288 0.030 2 809 81 81 HIS HD2 H 7.146 0.030 1 810 81 81 HIS HE1 H 7.746 0.030 1 811 81 81 HIS C C 177.901 0.300 1 812 81 81 HIS CA C 59.838 0.300 1 813 81 81 HIS CB C 29.911 0.300 1 814 81 81 HIS CD2 C 120.224 0.300 1 815 81 81 HIS CE1 C 138.530 0.300 1 816 81 81 HIS N N 120.622 0.300 1 817 82 82 ALA H H 8.408 0.030 1 818 82 82 ALA HA H 4.549 0.030 1 819 82 82 ALA HB H 1.693 0.030 1 820 82 82 ALA C C 180.126 0.300 1 821 82 82 ALA CA C 55.006 0.300 1 822 82 82 ALA CB C 18.015 0.300 1 823 82 82 ALA N N 122.092 0.300 1 824 83 83 ALA H H 8.522 0.030 1 825 83 83 ALA HA H 3.821 0.030 1 826 83 83 ALA HB H 1.454 0.030 1 827 83 83 ALA C C 180.554 0.300 1 828 83 83 ALA CA C 55.800 0.300 1 829 83 83 ALA CB C 17.399 0.300 1 830 83 83 ALA N N 120.072 0.300 1 831 84 84 ARG H H 7.620 0.030 1 832 84 84 ARG HA H 4.011 0.030 1 833 84 84 ARG HB2 H 1.980 0.030 1 834 84 84 ARG HB3 H 1.980 0.030 1 835 84 84 ARG HG2 H 1.598 0.030 2 836 84 84 ARG HG3 H 1.778 0.030 2 837 84 84 ARG HD2 H 3.212 0.030 1 838 84 84 ARG HD3 H 3.212 0.030 1 839 84 84 ARG C C 178.349 0.300 1 840 84 84 ARG CA C 59.179 0.300 1 841 84 84 ARG CB C 29.645 0.300 1 842 84 84 ARG CG C 27.664 0.300 1 843 84 84 ARG CD C 43.490 0.300 1 844 84 84 ARG N N 119.155 0.300 1 845 85 85 ASN H H 7.896 0.030 1 846 85 85 ASN HA H 4.657 0.030 1 847 85 85 ASN HB2 H 3.047 0.030 2 848 85 85 ASN HB3 H 3.313 0.030 2 849 85 85 ASN HD21 H 8.241 0.030 2 850 85 85 ASN HD22 H 6.671 0.030 2 851 85 85 ASN C C 176.711 0.300 1 852 85 85 ASN CA C 54.448 0.300 1 853 85 85 ASN CB C 38.451 0.300 1 854 85 85 ASN N N 117.322 0.300 1 855 85 85 ASN ND2 N 112.661 0.300 1 856 86 86 GLY H H 8.228 0.030 1 857 86 86 GLY HA2 H 4.499 0.030 2 858 86 86 GLY HA3 H 3.459 0.030 2 859 86 86 GLY C C 173.441 0.300 1 860 86 86 GLY CA C 45.704 0.300 1 861 86 86 GLY N N 106.492 0.300 1 862 87 87 GLN H H 8.002 0.030 1 863 87 87 GLN HA H 5.555 0.030 1 864 87 87 GLN HB2 H 1.928 0.030 2 865 87 87 GLN HB3 H 2.443 0.030 2 866 87 87 GLN HG2 H 2.226 0.030 1 867 87 87 GLN HG3 H 2.226 0.030 1 868 87 87 GLN HE21 H 6.785 0.030 2 869 87 87 GLN HE22 H 7.738 0.030 2 870 87 87 GLN C C 171.786 0.300 1 871 87 87 GLN CA C 54.528 0.300 1 872 87 87 GLN CB C 30.925 0.300 1 873 87 87 GLN CG C 31.701 0.300 1 874 87 87 GLN N N 116.670 0.300 1 875 87 87 GLN NE2 N 112.118 0.300 1 876 88 88 VAL H H 8.733 0.030 1 877 88 88 VAL HA H 4.740 0.030 1 878 88 88 VAL HB H 1.396 0.030 1 879 88 88 VAL HG1 H 0.789 0.030 1 880 88 88 VAL HG2 H -0.065 0.030 1 881 88 88 VAL C C 170.564 0.300 1 882 88 88 VAL CA C 60.815 0.300 1 883 88 88 VAL CB C 35.858 0.300 1 884 88 88 VAL CG1 C 22.223 0.300 2 885 88 88 VAL CG2 C 17.937 0.300 2 886 88 88 VAL N N 119.016 0.300 1 887 89 89 ASN H H 8.829 0.030 1 888 89 89 ASN HA H 5.455 0.030 1 889 89 89 ASN HB2 H 2.774 0.030 1 890 89 89 ASN HB3 H 2.774 0.030 1 891 89 89 ASN HD21 H 6.995 0.030 2 892 89 89 ASN HD22 H 7.703 0.030 2 893 89 89 ASN C C 174.454 0.300 1 894 89 89 ASN CA C 52.152 0.300 1 895 89 89 ASN CB C 40.750 0.300 1 896 89 89 ASN N N 125.492 0.300 1 897 89 89 ASN ND2 N 114.757 0.300 1 898 90 90 LEU H H 9.357 0.030 1 899 90 90 LEU HA H 5.127 0.030 1 900 90 90 LEU HB2 H 1.190 0.030 2 901 90 90 LEU HB3 H 1.694 0.030 2 902 90 90 LEU HG H 1.506 0.030 1 903 90 90 LEU HD1 H 0.474 0.030 1 904 90 90 LEU HD2 H 0.839 0.030 1 905 90 90 LEU C C 176.426 0.300 1 906 90 90 LEU CA C 53.185 0.300 1 907 90 90 LEU CB C 45.321 0.300 1 908 90 90 LEU CG C 26.391 0.300 1 909 90 90 LEU CD1 C 27.000 0.300 2 910 90 90 LEU CD2 C 25.051 0.300 2 911 90 90 LEU N N 125.459 0.300 1 912 91 91 THR H H 8.689 0.030 1 913 91 91 THR HA H 5.518 0.030 1 914 91 91 THR HB H 3.986 0.030 1 915 91 91 THR HG2 H 1.241 0.030 1 916 91 91 THR C C 174.780 0.300 1 917 91 91 THR CA C 62.594 0.300 1 918 91 91 THR CB C 70.638 0.300 1 919 91 91 THR CG2 C 21.564 0.300 1 920 91 91 THR N N 119.522 0.300 1 921 92 92 VAL H H 9.211 0.030 1 922 92 92 VAL HA H 5.615 0.030 1 923 92 92 VAL HB H 2.018 0.030 1 924 92 92 VAL HG1 H 0.729 0.030 1 925 92 92 VAL HG2 H 0.678 0.030 1 926 92 92 VAL C C 173.699 0.300 1 927 92 92 VAL CA C 57.968 0.300 1 928 92 92 VAL CB C 35.849 0.300 1 929 92 92 VAL CG1 C 17.492 0.300 2 930 92 92 VAL CG2 C 21.201 0.300 2 931 92 92 VAL N N 119.742 0.300 1 932 93 93 ARG H H 9.453 0.030 1 933 93 93 ARG HA H 5.510 0.030 1 934 93 93 ARG HB2 H 1.566 0.030 1 935 93 93 ARG HB3 H 1.566 0.030 1 936 93 93 ARG HG2 H 1.376 0.030 1 937 93 93 ARG HG3 H 1.376 0.030 1 938 93 93 ARG HD2 H 2.422 0.030 1 939 93 93 ARG HD3 H 2.422 0.030 1 940 93 93 ARG HE H 6.900 0.030 1 941 93 93 ARG C C 174.305 0.300 1 942 93 93 ARG CA C 54.258 0.300 1 943 93 93 ARG CB C 34.295 0.300 1 944 93 93 ARG CG C 27.551 0.300 1 945 93 93 ARG CD C 43.403 0.300 1 946 93 93 ARG N N 118.473 0.300 1 947 93 93 ARG NE N 107.227 0.300 1 948 94 94 ARG H H 9.117 0.030 1 949 94 94 ARG HA H 4.931 0.030 1 950 94 94 ARG HB2 H 1.712 0.030 1 951 94 94 ARG HB3 H 1.712 0.030 1 952 94 94 ARG HG2 H 1.571 0.030 1 953 94 94 ARG HG3 H 1.571 0.030 1 954 94 94 ARG HD2 H 2.868 0.030 2 955 94 94 ARG HD3 H 3.211 0.030 2 956 94 94 ARG HE H 9.075 0.030 1 957 94 94 ARG C C 174.965 0.300 1 958 94 94 ARG CA C 54.416 0.300 1 959 94 94 ARG CB C 34.636 0.300 1 960 94 94 ARG CG C 26.051 0.300 1 961 94 94 ARG CD C 43.387 0.300 1 962 94 94 ARG N N 124.662 0.300 1 963 94 94 ARG NE N 108.095 0.300 1 964 95 95 LYS H H 8.884 0.030 1 965 95 95 LYS HA H 4.129 0.030 1 966 95 95 LYS HB2 H 1.704 0.030 2 967 95 95 LYS HB3 H 1.638 0.030 2 968 95 95 LYS HG2 H 1.290 0.030 2 969 95 95 LYS HG3 H 1.191 0.030 2 970 95 95 LYS HD2 H 1.587 0.030 1 971 95 95 LYS HD3 H 1.587 0.030 1 972 95 95 LYS HE2 H 2.960 0.030 1 973 95 95 LYS HE3 H 2.960 0.030 1 974 95 95 LYS C C 176.523 0.300 1 975 95 95 LYS CA C 57.134 0.300 1 976 95 95 LYS CB C 32.851 0.300 1 977 95 95 LYS CG C 25.333 0.300 1 978 95 95 LYS CD C 29.230 0.300 1 979 95 95 LYS CE C 42.089 0.300 1 980 95 95 LYS N N 127.026 0.300 1 981 96 96 VAL H H 8.063 0.030 1 982 96 96 VAL HA H 4.067 0.030 1 983 96 96 VAL HB H 1.869 0.030 1 984 96 96 VAL HG1 H 0.776 0.030 1 985 96 96 VAL HG2 H 0.846 0.030 1 986 96 96 VAL C C 175.598 0.300 1 987 96 96 VAL CA C 61.985 0.300 1 988 96 96 VAL CB C 33.001 0.300 1 989 96 96 VAL CG1 C 20.463 0.300 2 990 96 96 VAL CG2 C 21.289 0.300 2 991 96 96 VAL N N 123.329 0.300 1 992 97 97 LEU H H 8.362 0.030 1 993 97 97 LEU HA H 4.469 0.030 1 994 97 97 LEU HB2 H 1.599 0.030 2 995 97 97 LEU HB3 H 1.647 0.030 2 996 97 97 LEU HG H 1.610 0.030 1 997 97 97 LEU HD1 H 0.921 0.030 1 998 97 97 LEU HD2 H 0.855 0.030 1 999 97 97 LEU C C 177.035 0.300 1 1000 97 97 LEU CA C 54.788 0.300 1 1001 97 97 LEU CB C 42.443 0.300 1 1002 97 97 LEU CG C 27.087 0.300 1 1003 97 97 LEU CD1 C 24.943 0.300 2 1004 97 97 LEU CD2 C 23.460 0.300 2 1005 97 97 LEU N N 126.512 0.300 1 1006 98 98 SER H H 8.290 0.030 1 1007 98 98 SER HA H 4.477 0.030 1 1008 98 98 SER HB2 H 3.842 0.030 1 1009 98 98 SER HB3 H 3.842 0.030 1 1010 98 98 SER C C 174.407 0.300 1 1011 98 98 SER CA C 58.156 0.300 1 1012 98 98 SER CB C 64.263 0.300 1 1013 98 98 SER N N 117.083 0.300 1 1014 99 99 GLY H H 8.248 0.030 1 1015 99 99 GLY HA2 H 4.161 0.030 2 1016 99 99 GLY HA3 H 4.104 0.030 2 1017 99 99 GLY C C 171.790 0.300 1 1018 99 99 GLY CA C 44.671 0.300 1 1019 99 99 GLY N N 110.664 0.300 1 1020 100 100 PRO HA H 4.479 0.030 1 1021 100 100 PRO HB2 H 2.306 0.030 2 1022 100 100 PRO HB3 H 1.984 0.030 2 1023 100 100 PRO HG2 H 2.027 0.030 1 1024 100 100 PRO HG3 H 2.027 0.030 1 1025 100 100 PRO HD2 H 3.636 0.030 1 1026 100 100 PRO HD3 H 3.636 0.030 1 1027 100 100 PRO CA C 63.356 0.300 1 1028 100 100 PRO CB C 32.280 0.300 1 1029 100 100 PRO CG C 27.004 0.300 1 1030 100 100 PRO CD C 49.755 0.300 1 1031 101 101 SER H H 8.514 0.030 1 1032 101 101 SER C C 174.649 0.300 1 1033 101 101 SER CA C 58.386 0.300 1 1034 101 101 SER N N 116.249 0.300 1 stop_ save_