data_11574 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; SOLUTION STRUCTURE OF THE FIRST PDZ DOMAIN OF HUMAN KIAA1526 PROTEIN ; _BMRB_accession_number 11574 _BMRB_flat_file_name bmr11574.str _Entry_type original _Submission_date 2014-09-04 _Accession_date 2014-09-04 _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 Li Hua . . 2 Tochio Naoya . . 3 Koshiba Seizo . . 4 Inoue Makoto . . 5 Muto Yutaka . . 6 Kigawa Takanori . . 7 Yokoyama Shigeyuki . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 521 "13C chemical shifts" 385 "15N chemical shifts" 94 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-10-15 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 11575 'SOLUTION STRUCTURE OF THE SECOND PDZ DOMAIN OF HUMAN KIAA1526 PROTEIN' stop_ _Original_release_date 2014-10-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'SOLUTION STRUCTURE OF THE FIRST 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 Li Hua . . 2 Tochio Naoya . . 3 Koshiba Seizo . . 4 Inoue Makoto . . 5 Muto Yutaka . . 6 Kigawa Takanori . . 7 Yokoyama Shigeyuki . . stop_ _Journal_abbreviation 'Not known' _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 'PDZ domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'PDZ domain' $PDZ_domain stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_PDZ_domain _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common PDZ_domain _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; GSSGSSGEVRLVSLRRAKAH EGLGFSIRGGSEHGVGIYVS LVEPGSLAEKEGLRVGDQIL RVNDKSLARVTHAEAVKALK GSKKLVLSVYSAGRISGPSS G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 SER 4 4 GLY 5 5 SER 6 6 SER 7 7 GLY 8 8 GLU 9 9 VAL 10 10 ARG 11 11 LEU 12 12 VAL 13 13 SER 14 14 LEU 15 15 ARG 16 16 ARG 17 17 ALA 18 18 LYS 19 19 ALA 20 20 HIS 21 21 GLU 22 22 GLY 23 23 LEU 24 24 GLY 25 25 PHE 26 26 SER 27 27 ILE 28 28 ARG 29 29 GLY 30 30 GLY 31 31 SER 32 32 GLU 33 33 HIS 34 34 GLY 35 35 VAL 36 36 GLY 37 37 ILE 38 38 TYR 39 39 VAL 40 40 SER 41 41 LEU 42 42 VAL 43 43 GLU 44 44 PRO 45 45 GLY 46 46 SER 47 47 LEU 48 48 ALA 49 49 GLU 50 50 LYS 51 51 GLU 52 52 GLY 53 53 LEU 54 54 ARG 55 55 VAL 56 56 GLY 57 57 ASP 58 58 GLN 59 59 ILE 60 60 LEU 61 61 ARG 62 62 VAL 63 63 ASN 64 64 ASP 65 65 LYS 66 66 SER 67 67 LEU 68 68 ALA 69 69 ARG 70 70 VAL 71 71 THR 72 72 HIS 73 73 ALA 74 74 GLU 75 75 ALA 76 76 VAL 77 77 LYS 78 78 ALA 79 79 LEU 80 80 LYS 81 81 GLY 82 82 SER 83 83 LYS 84 84 LYS 85 85 LEU 86 86 VAL 87 87 LEU 88 88 SER 89 89 VAL 90 90 TYR 91 91 SER 92 92 ALA 93 93 GLY 94 94 ARG 95 95 ILE 96 96 SER 97 97 GLY 98 98 PRO 99 99 SER 100 100 SER 101 101 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 1UEZ "Solution Structure Of The First Pdz Domain Of Human Kiaa1526 Protein" 100.00 101 100.00 100.00 1.19e-59 GB ELW70617 "Whirlin [Tupaia chinensis]" 71.29 299 98.61 100.00 2.23e-38 GB EPY80072 "hypothetical protein CB1_000869010 [Camelus ferus]" 71.29 171 98.61 98.61 2.19e-39 REF XP_012902069 "PREDICTED: whirlin-like isoform X2 [Mustela putorius furo]" 70.30 208 100.00 100.00 1.14e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $PDZ_domain 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_name $PDZ_domain 'recombinant technology' . E. "coli - cell free" . P021030-45 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 $PDZ_domain 1.6 mM '[U-13C; U-15N]' TRIS 20 mM [U-2H] 'sodium chloride' 100 mM 'natural abundance' DTT 1 mM [U-2H] 'sodium azide' 0.02 % 'natural abundance' D2O 10 % [U-2H] H2O 90 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Kujira _Saveframe_category software _Name Kujira _Version . loop_ _Vendor _Address _Electronic_address 'Kobayashi, N.' . . stop_ loop_ _Task 'data analysis' 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_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 298 . K pH 7.0 . pH pressure 1 . atm 'ionic strength' 120 . mM stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water H 1 protons ppm 4.780 internal direct . . . 1 water C 13 protons ppm 4.780 internal indirect . . . 0.251449530 water N 15 protons ppm 4.780 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'PDZ domain' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 6 6 SER HA H 4.535 0.030 1 2 6 6 SER HB2 H 3.935 0.030 1 3 6 6 SER HB3 H 3.935 0.030 1 4 6 6 SER CA C 58.694 0.300 1 5 6 6 SER CB C 63.825 0.300 1 6 7 7 GLY H H 8.298 0.030 1 7 7 7 GLY HA2 H 3.977 0.030 2 8 7 7 GLY HA3 H 4.054 0.030 2 9 7 7 GLY C C 173.233 0.300 1 10 7 7 GLY CA C 45.451 0.300 1 11 7 7 GLY N N 110.714 0.300 1 12 8 8 GLU H H 8.132 0.030 1 13 8 8 GLU HA H 4.573 0.030 1 14 8 8 GLU HB2 H 1.930 0.030 2 15 8 8 GLU HB3 H 2.045 0.030 2 16 8 8 GLU HG2 H 2.205 0.030 1 17 8 8 GLU HG3 H 2.205 0.030 1 18 8 8 GLU C C 175.095 0.300 1 19 8 8 GLU CA C 55.909 0.300 1 20 8 8 GLU CB C 32.318 0.300 1 21 8 8 GLU CG C 36.219 0.300 1 22 8 8 GLU N N 119.452 0.300 1 23 9 9 VAL H H 8.325 0.030 1 24 9 9 VAL HA H 4.952 0.030 1 25 9 9 VAL HB H 1.960 0.030 1 26 9 9 VAL HG1 H 0.847 0.030 2 27 9 9 VAL HG2 H 0.984 0.030 2 28 9 9 VAL C C 175.834 0.300 1 29 9 9 VAL CA C 61.521 0.300 1 30 9 9 VAL CB C 32.814 0.300 1 31 9 9 VAL CG1 C 21.478 0.300 2 32 9 9 VAL CG2 C 22.120 0.300 2 33 9 9 VAL N N 122.778 0.300 1 34 10 10 ARG H H 9.251 0.030 1 35 10 10 ARG HA H 4.804 0.030 1 36 10 10 ARG HB2 H 1.653 0.030 2 37 10 10 ARG HB3 H 1.719 0.030 2 38 10 10 ARG HD2 H 3.092 0.030 2 39 10 10 ARG HD3 H 3.126 0.030 2 40 10 10 ARG HG2 H 1.324 0.030 2 41 10 10 ARG HG3 H 1.583 0.030 2 42 10 10 ARG C C 173.633 0.300 1 43 10 10 ARG CA C 54.016 0.300 1 44 10 10 ARG CB C 33.100 0.300 1 45 10 10 ARG CD C 43.151 0.300 1 46 10 10 ARG CG C 26.946 0.300 1 47 10 10 ARG N N 126.807 0.300 1 48 11 11 LEU H H 8.423 0.030 1 49 11 11 LEU HA H 5.403 0.030 1 50 11 11 LEU HB2 H 1.272 0.030 2 51 11 11 LEU HB3 H 1.657 0.030 2 52 11 11 LEU HD1 H 0.752 0.030 2 53 11 11 LEU HD2 H 0.833 0.030 2 54 11 11 LEU HG H 1.573 0.030 1 55 11 11 LEU C C 177.497 0.300 1 56 11 11 LEU CA C 53.634 0.300 1 57 11 11 LEU CB C 43.259 0.300 1 58 11 11 LEU CD1 C 23.901 0.300 2 59 11 11 LEU CD2 C 25.131 0.300 2 60 11 11 LEU CG C 27.240 0.300 1 61 11 11 LEU N N 121.846 0.300 1 62 12 12 VAL H H 9.158 0.030 1 63 12 12 VAL HA H 4.291 0.030 1 64 12 12 VAL HB H 1.791 0.030 1 65 12 12 VAL HG1 H 0.773 0.030 2 66 12 12 VAL HG2 H 0.754 0.030 2 67 12 12 VAL C C 174.310 0.300 1 68 12 12 VAL CA C 61.585 0.300 1 69 12 12 VAL CB C 35.046 0.300 1 70 12 12 VAL CG1 C 20.776 0.300 2 71 12 12 VAL CG2 C 20.899 0.300 2 72 12 12 VAL N N 126.063 0.300 1 73 13 13 SER H H 9.083 0.030 1 74 13 13 SER HA H 5.317 0.030 1 75 13 13 SER HB2 H 3.716 0.030 1 76 13 13 SER HB3 H 3.716 0.030 1 77 13 13 SER C C 173.248 0.300 1 78 13 13 SER CA C 57.135 0.300 1 79 13 13 SER CB C 63.906 0.300 1 80 13 13 SER N N 123.797 0.300 1 81 14 14 LEU H H 9.012 0.030 1 82 14 14 LEU HA H 4.709 0.030 1 83 14 14 LEU HB2 H 1.853 0.030 2 84 14 14 LEU HB3 H 1.563 0.030 2 85 14 14 LEU HD1 H 0.963 0.030 2 86 14 14 LEU HD2 H 0.833 0.030 2 87 14 14 LEU HG H 1.258 0.030 1 88 14 14 LEU C C 175.465 0.300 1 89 14 14 LEU CA C 53.295 0.300 1 90 14 14 LEU CB C 44.678 0.300 1 91 14 14 LEU CD1 C 26.996 0.300 2 92 14 14 LEU CD2 C 24.218 0.300 2 93 14 14 LEU N N 124.219 0.300 1 94 15 15 ARG H H 7.993 0.030 1 95 15 15 ARG HA H 4.831 0.030 1 96 15 15 ARG HB2 H 1.711 0.030 2 97 15 15 ARG HB3 H 1.800 0.030 2 98 15 15 ARG HD2 H 3.183 0.030 1 99 15 15 ARG HD3 H 3.183 0.030 1 100 15 15 ARG HG2 H 1.532 0.030 1 101 15 15 ARG HG3 H 1.532 0.030 1 102 15 15 ARG C C 174.710 0.300 1 103 15 15 ARG CA C 55.241 0.300 1 104 15 15 ARG CB C 31.835 0.300 1 105 15 15 ARG CD C 43.372 0.300 1 106 15 15 ARG CG C 27.388 0.300 1 107 15 15 ARG N N 122.438 0.300 1 108 16 16 ARG H H 8.423 0.030 1 109 16 16 ARG HA H 4.443 0.030 1 110 16 16 ARG HB2 H 1.863 0.030 1 111 16 16 ARG HB3 H 1.863 0.030 1 112 16 16 ARG HD2 H 3.197 0.030 1 113 16 16 ARG HD3 H 3.197 0.030 1 114 16 16 ARG HG2 H 1.703 0.030 1 115 16 16 ARG HG3 H 1.703 0.030 1 116 16 16 ARG C C 175.388 0.300 1 117 16 16 ARG CA C 55.377 0.300 1 118 16 16 ARG CB C 31.513 0.300 1 119 16 16 ARG CD C 43.741 0.300 1 120 16 16 ARG CG C 27.019 0.300 1 121 16 16 ARG N N 122.622 0.300 1 122 17 17 ALA H H 8.709 0.030 1 123 17 17 ALA HA H 4.260 0.030 1 124 17 17 ALA HB H 1.503 0.030 1 125 17 17 ALA CA C 53.748 0.300 1 126 17 17 ALA CB C 19.883 0.300 1 127 17 17 ALA N N 124.851 0.300 1 128 18 18 LYS H H 7.845 0.030 1 129 18 18 LYS HA H 4.500 0.030 1 130 18 18 LYS HB2 H 1.803 0.030 1 131 18 18 LYS HB3 H 1.803 0.030 1 132 18 18 LYS HG2 H 1.743 0.030 2 133 18 18 LYS HG3 H 1.543 0.030 2 134 18 18 LYS CA C 54.707 0.300 1 135 18 18 LYS CB C 31.133 0.300 1 136 18 18 LYS N N 115.698 0.300 1 137 19 19 ALA H H 8.758 0.030 1 138 19 19 ALA HA H 4.250 0.030 1 139 19 19 ALA HB H 1.496 0.030 1 140 19 19 ALA CA C 53.685 0.300 1 141 19 19 ALA CB C 19.801 0.300 1 142 19 19 ALA N N 124.339 0.300 1 143 20 20 HIS H H 7.713 0.030 1 144 20 20 HIS HA H 4.556 0.030 1 145 20 20 HIS HB2 H 3.123 0.030 2 146 20 20 HIS HB3 H 3.282 0.030 2 147 20 20 HIS HD2 H 7.013 0.030 1 148 20 20 HIS HE1 H 7.830 0.030 1 149 20 20 HIS C C 175.526 0.300 1 150 20 20 HIS CA C 56.257 0.300 1 151 20 20 HIS CB C 29.896 0.300 1 152 20 20 HIS CD2 C 119.336 0.300 1 153 20 20 HIS CE1 C 138.704 0.300 1 154 20 20 HIS N N 114.847 0.300 1 155 21 21 GLU H H 7.343 0.030 1 156 21 21 GLU HA H 4.248 0.030 1 157 21 21 GLU HB2 H 2.054 0.030 1 158 21 21 GLU HB3 H 2.054 0.030 1 159 21 21 GLU HG2 H 2.136 0.030 2 160 21 21 GLU HG3 H 2.333 0.030 2 161 21 21 GLU C C 176.742 0.300 1 162 21 21 GLU CA C 56.535 0.300 1 163 21 21 GLU CB C 31.098 0.300 1 164 21 21 GLU CG C 36.601 0.300 1 165 21 21 GLU N N 121.352 0.300 1 166 22 22 GLY H H 8.652 0.030 1 167 22 22 GLY HA2 H 4.103 0.030 2 168 22 22 GLY HA3 H 3.883 0.030 2 169 22 22 GLY C C 174.402 0.300 1 170 22 22 GLY CA C 45.238 0.300 1 171 22 22 GLY N N 110.032 0.300 1 172 23 23 LEU H H 8.524 0.030 1 173 23 23 LEU HA H 4.213 0.030 1 174 23 23 LEU HB2 H 1.542 0.030 2 175 23 23 LEU HB3 H 1.358 0.030 2 176 23 23 LEU HD1 H 0.721 0.030 2 177 23 23 LEU HD2 H 0.747 0.030 2 178 23 23 LEU HG H 1.313 0.030 1 179 23 23 LEU C C 178.082 0.300 1 180 23 23 LEU CA C 56.228 0.300 1 181 23 23 LEU CB C 43.466 0.300 1 182 23 23 LEU CD1 C 25.881 0.300 2 183 23 23 LEU CD2 C 23.449 0.300 2 184 23 23 LEU N N 120.644 0.300 1 185 24 24 GLY H H 8.559 0.030 1 186 24 24 GLY HA2 H 3.744 0.030 2 187 24 24 GLY HA3 H 4.503 0.030 2 188 24 24 GLY C C 172.109 0.300 1 189 24 24 GLY CA C 45.405 0.300 1 190 24 24 GLY N N 104.621 0.300 1 191 25 25 PHE H H 7.135 0.030 1 192 25 25 PHE HA H 5.332 0.030 1 193 25 25 PHE HB2 H 3.482 0.030 2 194 25 25 PHE HB3 H 2.953 0.030 2 195 25 25 PHE HD1 H 6.933 0.030 1 196 25 25 PHE HD2 H 6.933 0.030 1 197 25 25 PHE HE1 H 6.933 0.030 1 198 25 25 PHE HE2 H 6.933 0.030 1 199 25 25 PHE HZ H 6.933 0.030 1 200 25 25 PHE C C 173.094 0.300 1 201 25 25 PHE CA C 55.335 0.300 1 202 25 25 PHE CB C 41.116 0.300 1 203 25 25 PHE CD1 C 132.652 0.300 1 204 25 25 PHE CD2 C 132.652 0.300 1 205 25 25 PHE CE1 C 130.477 0.300 1 206 25 25 PHE CE2 C 130.477 0.300 1 207 25 25 PHE CZ C 128.583 0.300 1 208 25 25 PHE N N 111.963 0.300 1 209 26 26 SER H H 8.632 0.030 1 210 26 26 SER HA H 4.887 0.030 1 211 26 26 SER HB2 H 3.944 0.030 2 212 26 26 SER HB3 H 3.694 0.030 2 213 26 26 SER C C 173.787 0.300 1 214 26 26 SER CA C 56.615 0.300 1 215 26 26 SER CB C 65.993 0.300 1 216 26 26 SER N N 115.071 0.300 1 217 27 27 ILE H H 8.602 0.030 1 218 27 27 ILE HA H 5.733 0.030 1 219 27 27 ILE HB H 1.879 0.030 1 220 27 27 ILE HD1 H 0.493 0.030 1 221 27 27 ILE HG12 H 1.414 0.030 2 222 27 27 ILE HG13 H 0.904 0.030 2 223 27 27 ILE HG2 H 0.870 0.030 1 224 27 27 ILE C C 175.572 0.300 1 225 27 27 ILE CA C 58.970 0.300 1 226 27 27 ILE CB C 43.475 0.300 1 227 27 27 ILE CD1 C 15.323 0.300 1 228 27 27 ILE CG1 C 25.296 0.300 1 229 27 27 ILE CG2 C 19.669 0.300 1 230 27 27 ILE N N 114.562 0.300 1 231 28 28 ARG H H 9.527 0.030 1 232 28 28 ARG HA H 4.959 0.030 1 233 28 28 ARG HB2 H 1.811 0.030 1 234 28 28 ARG HB3 H 1.811 0.030 1 235 28 28 ARG HD2 H 3.098 0.030 1 236 28 28 ARG HD3 H 3.098 0.030 1 237 28 28 ARG HG2 H 1.583 0.030 2 238 28 28 ARG HG3 H 1.533 0.030 2 239 28 28 ARG C C 173.956 0.300 1 240 28 28 ARG CA C 54.023 0.300 1 241 28 28 ARG CB C 33.973 0.300 1 242 28 28 ARG CD C 43.225 0.300 1 243 28 28 ARG CG C 26.803 0.300 1 244 28 28 ARG N N 119.390 0.300 1 245 29 29 GLY H H 8.631 0.030 1 246 29 29 GLY HA2 H 5.533 0.030 2 247 29 29 GLY HA3 H 3.701 0.030 2 248 29 29 GLY C C 174.018 0.300 1 249 29 29 GLY CA C 44.209 0.300 1 250 29 29 GLY N N 107.989 0.300 1 251 30 30 GLY H H 7.620 0.030 1 252 30 30 GLY HA2 H 4.966 0.030 2 253 30 30 GLY HA3 H 3.843 0.030 2 254 30 30 GLY C C 176.589 0.300 1 255 30 30 GLY CA C 44.048 0.300 1 256 30 30 GLY N N 108.396 0.300 1 257 31 31 SER H H 9.057 0.030 1 258 31 31 SER HA H 4.103 0.030 1 259 31 31 SER HB2 H 3.907 0.030 2 260 31 31 SER HB3 H 3.585 0.030 2 261 31 31 SER CA C 61.597 0.300 1 262 31 31 SER CB C 62.807 0.300 1 263 31 31 SER N N 118.709 0.300 1 264 32 32 GLU H H 11.051 0.030 1 265 32 32 GLU HA H 4.288 0.030 1 266 32 32 GLU HB2 H 1.903 0.030 1 267 32 32 GLU HB3 H 1.903 0.030 1 268 32 32 GLU HG2 H 2.141 0.030 2 269 32 32 GLU HG3 H 1.533 0.030 2 270 32 32 GLU C C 176.927 0.300 1 271 32 32 GLU CA C 59.061 0.300 1 272 32 32 GLU CB C 27.602 0.300 1 273 32 32 GLU CG C 35.307 0.300 1 274 32 32 GLU N N 127.966 0.300 1 275 33 33 HIS H H 8.272 0.030 1 276 33 33 HIS HA H 4.947 0.030 1 277 33 33 HIS HB2 H 3.513 0.030 2 278 33 33 HIS HB3 H 3.050 0.030 2 279 33 33 HIS HD2 H 6.924 0.030 1 280 33 33 HIS HE1 H 7.912 0.030 1 281 33 33 HIS C C 176.004 0.300 1 282 33 33 HIS CA C 55.271 0.300 1 283 33 33 HIS CB C 31.593 0.300 1 284 33 33 HIS CD2 C 119.792 0.300 1 285 33 33 HIS CE1 C 139.064 0.300 1 286 33 33 HIS N N 118.968 0.300 1 287 34 34 GLY H H 8.031 0.030 1 288 34 34 GLY HA2 H 4.173 0.030 2 289 34 34 GLY HA3 H 3.953 0.030 2 290 34 34 GLY C C 173.971 0.300 1 291 34 34 GLY CA C 46.099 0.300 1 292 34 34 GLY N N 107.992 0.300 1 293 35 35 VAL H H 7.409 0.030 1 294 35 35 VAL HA H 4.883 0.030 1 295 35 35 VAL HB H 2.501 0.030 1 296 35 35 VAL HG1 H 1.103 0.030 2 297 35 35 VAL HG2 H 1.193 0.030 2 298 35 35 VAL C C 176.188 0.300 1 299 35 35 VAL CA C 59.799 0.300 1 300 35 35 VAL CB C 36.924 0.300 1 301 35 35 VAL CG1 C 21.891 0.300 2 302 35 35 VAL CG2 C 18.771 0.300 2 303 35 35 VAL N N 112.080 0.300 1 304 36 36 GLY H H 8.484 0.030 1 305 36 36 GLY HA2 H 4.381 0.030 2 306 36 36 GLY HA3 H 3.483 0.030 2 307 36 36 GLY C C 170.769 0.300 1 308 36 36 GLY CA C 44.036 0.300 1 309 36 36 GLY N N 107.859 0.300 1 310 37 37 ILE H H 8.334 0.030 1 311 37 37 ILE HA H 4.743 0.030 1 312 37 37 ILE HB H 2.234 0.030 1 313 37 37 ILE HD1 H 0.573 0.030 1 314 37 37 ILE HG12 H 1.873 0.030 2 315 37 37 ILE HG13 H 1.152 0.030 2 316 37 37 ILE HG2 H 0.771 0.030 1 317 37 37 ILE C C 175.064 0.300 1 318 37 37 ILE CA C 57.312 0.300 1 319 37 37 ILE CB C 35.712 0.300 1 320 37 37 ILE CD1 C 8.414 0.300 1 321 37 37 ILE CG1 C 26.193 0.300 1 322 37 37 ILE CG2 C 18.524 0.300 1 323 37 37 ILE N N 118.171 0.300 1 324 38 38 TYR H H 8.860 0.030 1 325 38 38 TYR HA H 5.581 0.030 1 326 38 38 TYR HB2 H 2.693 0.030 2 327 38 38 TYR HB3 H 2.504 0.030 2 328 38 38 TYR HD1 H 6.992 0.030 1 329 38 38 TYR HD2 H 6.992 0.030 1 330 38 38 TYR HE1 H 6.743 0.030 1 331 38 38 TYR HE2 H 6.743 0.030 1 332 38 38 TYR C C 175.865 0.300 1 333 38 38 TYR CA C 55.444 0.300 1 334 38 38 TYR CB C 42.612 0.300 1 335 38 38 TYR CD1 C 133.706 0.300 1 336 38 38 TYR CD2 C 133.706 0.300 1 337 38 38 TYR CE1 C 117.270 0.300 1 338 38 38 TYR CE2 C 117.270 0.300 1 339 38 38 TYR N N 123.935 0.300 1 340 39 39 VAL H H 9.229 0.030 1 341 39 39 VAL HA H 4.411 0.030 1 342 39 39 VAL HB H 2.393 0.030 1 343 39 39 VAL HG1 H 0.874 0.030 2 344 39 39 VAL HG2 H 0.853 0.030 2 345 39 39 VAL C C 177.235 0.300 1 346 39 39 VAL CA C 63.410 0.300 1 347 39 39 VAL CB C 31.848 0.300 1 348 39 39 VAL CG1 C 23.253 0.300 2 349 39 39 VAL CG2 C 22.066 0.300 2 350 39 39 VAL N N 121.705 0.300 1 351 40 40 SER H H 9.587 0.030 1 352 40 40 SER HA H 4.631 0.030 1 353 40 40 SER HB2 H 4.013 0.030 2 354 40 40 SER HB3 H 3.403 0.030 2 355 40 40 SER C C 173.848 0.300 1 356 40 40 SER CA C 58.494 0.300 1 357 40 40 SER CB C 64.783 0.300 1 358 40 40 SER N N 126.555 0.300 1 359 41 41 LEU H H 7.268 0.030 1 360 41 41 LEU HA H 4.393 0.030 1 361 41 41 LEU HB2 H 1.733 0.030 2 362 41 41 LEU HB3 H 1.464 0.030 2 363 41 41 LEU HD1 H 0.923 0.030 2 364 41 41 LEU HD2 H 0.833 0.030 2 365 41 41 LEU HG H 1.531 0.030 1 366 41 41 LEU C C 174.787 0.300 1 367 41 41 LEU CA C 56.346 0.300 1 368 41 41 LEU CB C 45.913 0.300 1 369 41 41 LEU CD1 C 25.104 0.300 2 370 41 41 LEU CD2 C 24.957 0.300 2 371 41 41 LEU CG C 27.167 0.300 1 372 41 41 LEU N N 124.290 0.300 1 373 42 42 VAL H H 8.476 0.030 1 374 42 42 VAL HA H 4.443 0.030 1 375 42 42 VAL HB H 1.874 0.030 1 376 42 42 VAL HG1 H 0.668 0.030 2 377 42 42 VAL HG2 H 0.803 0.030 2 378 42 42 VAL C C 175.465 0.300 1 379 42 42 VAL CA C 62.245 0.300 1 380 42 42 VAL CB C 34.411 0.300 1 381 42 42 VAL CG1 C 22.142 0.300 2 382 42 42 VAL CG2 C 21.030 0.300 2 383 42 42 VAL N N 124.266 0.300 1 384 43 43 GLU H H 9.104 0.030 1 385 43 43 GLU HA H 4.443 0.030 1 386 43 43 GLU HB2 H 2.003 0.030 2 387 43 43 GLU HB3 H 1.913 0.030 2 388 43 43 GLU HG2 H 2.203 0.030 1 389 43 43 GLU HG3 H 2.203 0.030 1 390 43 43 GLU C C 175.141 0.300 1 391 43 43 GLU CA C 54.728 0.300 1 392 43 43 GLU CB C 29.426 0.300 1 393 43 43 GLU CG C 35.853 0.300 1 394 43 43 GLU N N 129.848 0.300 1 395 44 44 PRO HA H 4.591 0.030 1 396 44 44 PRO HB2 H 2.401 0.030 2 397 44 44 PRO HB3 H 1.974 0.030 2 398 44 44 PRO HD2 H 4.103 0.030 2 399 44 44 PRO HD3 H 3.773 0.030 2 400 44 44 PRO HG2 H 2.198 0.030 2 401 44 44 PRO HG3 H 2.088 0.030 2 402 44 44 PRO CA C 63.465 0.300 1 403 44 44 PRO CB C 31.845 0.300 1 404 44 44 PRO CD C 51.307 0.300 1 405 44 44 PRO CG C 27.774 0.300 1 406 45 45 GLY H H 9.490 0.030 1 407 45 45 GLY HA2 H 4.163 0.030 2 408 45 45 GLY HA3 H 3.762 0.030 2 409 45 45 GLY C C 173.941 0.300 1 410 45 45 GLY CA C 45.711 0.300 1 411 45 45 GLY N N 113.706 0.300 1 412 46 46 SER H H 7.625 0.030 1 413 46 46 SER HA H 4.433 0.030 1 414 46 46 SER HB2 H 4.093 0.030 2 415 46 46 SER HB3 H 4.603 0.030 2 416 46 46 SER C C 175.203 0.300 1 417 46 46 SER CA C 57.872 0.300 1 418 46 46 SER CB C 66.658 0.300 1 419 46 46 SER N N 114.110 0.300 1 420 47 47 LEU H H 8.932 0.030 1 421 47 47 LEU HA H 4.208 0.030 1 422 47 47 LEU HB2 H 1.843 0.030 1 423 47 47 LEU HB3 H 1.843 0.030 1 424 47 47 LEU HD1 H 1.123 0.030 2 425 47 47 LEU HD2 H 1.084 0.030 2 426 47 47 LEU HG H 1.807 0.030 1 427 47 47 LEU C C 178.651 0.300 1 428 47 47 LEU CA C 58.142 0.300 1 429 47 47 LEU CB C 41.179 0.300 1 430 47 47 LEU CD1 C 24.533 0.300 2 431 47 47 LEU CD2 C 24.992 0.300 2 432 47 47 LEU CG C 27.043 0.300 1 433 47 47 LEU N N 122.936 0.300 1 434 48 48 ALA H H 8.213 0.030 1 435 48 48 ALA HA H 3.810 0.030 1 436 48 48 ALA HB H 1.497 0.030 1 437 48 48 ALA C C 177.820 0.300 1 438 48 48 ALA CA C 55.618 0.300 1 439 48 48 ALA CB C 18.478 0.300 1 440 48 48 ALA N N 118.405 0.300 1 441 49 49 GLU H H 7.823 0.030 1 442 49 49 GLU HA H 3.889 0.030 1 443 49 49 GLU HB2 H 2.353 0.030 2 444 49 49 GLU HB3 H 2.023 0.030 2 445 49 49 GLU HG2 H 2.140 0.030 2 446 49 49 GLU HG3 H 2.213 0.030 2 447 49 49 GLU C C 180.837 0.300 1 448 49 49 GLU CA C 59.505 0.300 1 449 49 49 GLU CB C 30.211 0.300 1 450 49 49 GLU CG C 37.332 0.300 1 451 49 49 GLU N N 117.966 0.300 1 452 50 50 LYS H H 8.360 0.030 1 453 50 50 LYS HA H 4.028 0.030 1 454 50 50 LYS HB2 H 2.092 0.030 1 455 50 50 LYS HB3 H 2.092 0.030 1 456 50 50 LYS HD2 H 1.684 0.030 1 457 50 50 LYS HD3 H 1.684 0.030 1 458 50 50 LYS HE2 H 2.972 0.030 1 459 50 50 LYS HE3 H 2.972 0.030 1 460 50 50 LYS HG2 H 1.520 0.030 2 461 50 50 LYS HG3 H 1.606 0.030 2 462 50 50 LYS C C 178.898 0.300 1 463 50 50 LYS CA C 59.665 0.300 1 464 50 50 LYS CB C 32.529 0.300 1 465 50 50 LYS CD C 29.303 0.300 1 466 50 50 LYS CE C 42.267 0.300 1 467 50 50 LYS CG C 25.265 0.300 1 468 50 50 LYS N N 122.661 0.300 1 469 51 51 GLU H H 8.294 0.030 1 470 51 51 GLU HA H 4.460 0.030 1 471 51 51 GLU HB2 H 2.466 0.030 2 472 51 51 GLU HB3 H 1.633 0.030 2 473 51 51 GLU HG2 H 2.468 0.030 2 474 51 51 GLU HG3 H 2.515 0.030 2 475 51 51 GLU C C 176.866 0.300 1 476 51 51 GLU CA C 55.806 0.300 1 477 51 51 GLU CB C 29.568 0.300 1 478 51 51 GLU CG C 35.763 0.300 1 479 51 51 GLU N N 115.549 0.300 1 480 52 52 GLY H H 7.642 0.030 1 481 52 52 GLY HA2 H 4.233 0.030 2 482 52 52 GLY HA3 H 3.713 0.030 2 483 52 52 GLY C C 175.018 0.300 1 484 52 52 GLY CA C 45.920 0.300 1 485 52 52 GLY N N 105.124 0.300 1 486 53 53 LEU H H 8.002 0.030 1 487 53 53 LEU HA H 4.070 0.030 1 488 53 53 LEU HB2 H 1.252 0.030 2 489 53 53 LEU HB3 H 1.081 0.030 2 490 53 53 LEU HD1 H 0.093 0.030 2 491 53 53 LEU HD2 H 0.484 0.030 2 492 53 53 LEU HG H 1.350 0.030 1 493 53 53 LEU C C 175.357 0.300 1 494 53 53 LEU CA C 55.628 0.300 1 495 53 53 LEU CB C 43.283 0.300 1 496 53 53 LEU CD1 C 25.250 0.300 2 497 53 53 LEU CD2 C 24.353 0.300 2 498 53 53 LEU CG C 26.693 0.300 1 499 53 53 LEU N N 123.000 0.300 1 500 54 54 ARG H H 8.584 0.030 1 501 54 54 ARG HA H 4.659 0.030 1 502 54 54 ARG HB2 H 1.692 0.030 1 503 54 54 ARG HB3 H 1.692 0.030 1 504 54 54 ARG HD2 H 3.088 0.030 2 505 54 54 ARG HD3 H 3.204 0.030 2 506 54 54 ARG HG2 H 1.543 0.030 1 507 54 54 ARG HG3 H 1.543 0.030 1 508 54 54 ARG CA C 53.836 0.300 1 509 54 54 ARG CB C 33.591 0.300 1 510 54 54 ARG CD C 43.690 0.300 1 511 54 54 ARG CG C 26.872 0.300 1 512 54 54 ARG N N 123.542 0.300 1 513 55 55 VAL H H 8.500 0.030 1 514 55 55 VAL HA H 3.281 0.030 1 515 55 55 VAL HB H 1.893 0.030 1 516 55 55 VAL HG1 H 1.009 0.030 2 517 55 55 VAL HG2 H 0.933 0.030 2 518 55 55 VAL C C 177.435 0.300 1 519 55 55 VAL CA C 65.502 0.300 1 520 55 55 VAL CB C 31.264 0.300 1 521 55 55 VAL CG1 C 23.358 0.300 2 522 55 55 VAL CG2 C 21.283 0.300 2 523 55 55 VAL N N 120.938 0.300 1 524 56 56 GLY H H 9.052 0.030 1 525 56 56 GLY HA2 H 4.555 0.030 2 526 56 56 GLY HA3 H 3.655 0.030 2 527 56 56 GLY C C 174.772 0.300 1 528 56 56 GLY CA C 44.672 0.300 1 529 56 56 GLY N N 116.334 0.300 1 530 57 57 ASP H H 8.111 0.030 1 531 57 57 ASP HA H 4.709 0.030 1 532 57 57 ASP HB2 H 2.722 0.030 2 533 57 57 ASP HB3 H 2.233 0.030 2 534 57 57 ASP C C 175.311 0.300 1 535 57 57 ASP CA C 55.973 0.300 1 536 57 57 ASP CB C 41.051 0.300 1 537 57 57 ASP N N 122.882 0.300 1 538 58 58 GLN H H 8.994 0.030 1 539 58 58 GLN HA H 4.790 0.030 1 540 58 58 GLN HB2 H 2.193 0.030 2 541 58 58 GLN HB3 H 2.012 0.030 2 542 58 58 GLN HE21 H 6.663 0.030 2 543 58 58 GLN HE22 H 7.418 0.030 2 544 58 58 GLN HG2 H 1.752 0.030 1 545 58 58 GLN HG3 H 1.752 0.030 1 546 58 58 GLN C C 176.250 0.300 1 547 58 58 GLN CA C 53.869 0.300 1 548 58 58 GLN CB C 30.359 0.300 1 549 58 58 GLN CG C 33.022 0.300 1 550 58 58 GLN N N 122.777 0.300 1 551 58 58 GLN NE2 N 108.514 0.300 1 552 59 59 ILE H H 8.739 0.030 1 553 59 59 ILE HA H 4.249 0.030 1 554 59 59 ILE HB H 1.653 0.030 1 555 59 59 ILE HD1 H 0.703 0.030 1 556 59 59 ILE HG12 H 1.493 0.030 2 557 59 59 ILE HG13 H 0.749 0.030 2 558 59 59 ILE HG2 H 0.733 0.030 1 559 59 59 ILE CA C 61.138 0.300 1 560 59 59 ILE CB C 37.177 0.300 1 561 59 59 ILE CD1 C 13.552 0.300 1 562 59 59 ILE CG1 C 27.003 0.300 1 563 59 59 ILE CG2 C 19.951 0.300 1 564 59 59 ILE N N 125.702 0.300 1 565 60 60 LEU H H 9.166 0.030 1 566 60 60 LEU HA H 4.258 0.030 1 567 60 60 LEU HB2 H 1.546 0.030 1 568 60 60 LEU HB3 H 1.546 0.030 1 569 60 60 LEU HD1 H 0.803 0.030 2 570 60 60 LEU HD2 H 0.682 0.030 2 571 60 60 LEU HG H 1.573 0.030 1 572 60 60 LEU C C 178.990 0.300 1 573 60 60 LEU CA C 56.264 0.300 1 574 60 60 LEU CB C 42.982 0.300 1 575 60 60 LEU CD1 C 25.877 0.300 2 576 60 60 LEU CD2 C 22.013 0.300 2 577 60 60 LEU CG C 27.093 0.300 1 578 60 60 LEU N N 127.167 0.300 1 579 61 61 ARG H H 7.649 0.030 1 580 61 61 ARG HA H 5.079 0.030 1 581 61 61 ARG HB2 H 1.632 0.030 2 582 61 61 ARG HB3 H 1.730 0.030 2 583 61 61 ARG HD2 H 3.103 0.030 1 584 61 61 ARG HD3 H 3.103 0.030 1 585 61 61 ARG HG2 H 1.347 0.030 2 586 61 61 ARG HG3 H 1.497 0.030 2 587 61 61 ARG C C 173.925 0.300 1 588 61 61 ARG CA C 55.178 0.300 1 589 61 61 ARG CB C 35.490 0.300 1 590 61 61 ARG CD C 43.741 0.300 1 591 61 61 ARG CG C 27.659 0.300 1 592 61 61 ARG N N 117.293 0.300 1 593 62 62 VAL H H 8.623 0.030 1 594 62 62 VAL HA H 4.552 0.030 1 595 62 62 VAL HB H 1.824 0.030 1 596 62 62 VAL HG1 H 0.873 0.030 2 597 62 62 VAL HG2 H 0.907 0.030 2 598 62 62 VAL C C 174.649 0.300 1 599 62 62 VAL CA C 60.169 0.300 1 600 62 62 VAL CB C 33.853 0.300 1 601 62 62 VAL CG1 C 22.381 0.300 2 602 62 62 VAL CG2 C 20.704 0.300 2 603 62 62 VAL N N 121.117 0.300 1 604 63 63 ASN H H 9.633 0.030 1 605 63 63 ASN HA H 4.354 0.030 1 606 63 63 ASN HB2 H 3.238 0.030 2 607 63 63 ASN HB3 H 3.004 0.030 2 608 63 63 ASN HD21 H 8.046 0.030 2 609 63 63 ASN HD22 H 7.321 0.030 2 610 63 63 ASN C C 174.433 0.300 1 611 63 63 ASN CA C 55.399 0.300 1 612 63 63 ASN CB C 36.026 0.300 1 613 63 63 ASN N N 127.653 0.300 1 614 63 63 ASN ND2 N 112.587 0.300 1 615 64 64 ASP H H 8.633 0.030 1 616 64 64 ASP HA H 4.559 0.030 1 617 64 64 ASP HB2 H 2.823 0.030 2 618 64 64 ASP HB3 H 2.793 0.030 2 619 64 64 ASP CA C 54.937 0.300 1 620 64 64 ASP CB C 40.647 0.300 1 621 64 64 ASP N N 118.107 0.300 1 622 65 65 LYS H H 8.447 0.030 1 623 65 65 LYS HA H 4.523 0.030 1 624 65 65 LYS HB2 H 1.973 0.030 2 625 65 65 LYS HB3 H 1.857 0.030 2 626 65 65 LYS HE2 H 2.924 0.030 2 627 65 65 LYS HE3 H 3.051 0.030 2 628 65 65 LYS HG2 H 1.454 0.030 2 629 65 65 LYS HG3 H 1.336 0.030 2 630 65 65 LYS C C 175.742 0.300 1 631 65 65 LYS CA C 55.144 0.300 1 632 65 65 LYS CB C 33.535 0.300 1 633 65 65 LYS CD C 29.229 0.300 1 634 65 65 LYS CE C 42.267 0.300 1 635 65 65 LYS CG C 24.567 0.300 1 636 65 65 LYS N N 122.305 0.300 1 637 66 66 SER H H 8.875 0.030 1 638 66 66 SER HA H 4.413 0.030 1 639 66 66 SER HB2 H 4.066 0.030 2 640 66 66 SER HB3 H 3.885 0.030 2 641 66 66 SER CA C 58.592 0.300 1 642 66 66 SER CB C 63.616 0.300 1 643 66 66 SER N N 119.408 0.300 1 644 67 67 LEU H H 8.342 0.030 1 645 67 67 LEU HA H 4.720 0.030 1 646 67 67 LEU HB2 H 1.835 0.030 2 647 67 67 LEU HB3 H 1.511 0.030 2 648 67 67 LEU HD1 H 0.743 0.030 2 649 67 67 LEU HD2 H 0.701 0.030 2 650 67 67 LEU HG H 1.493 0.030 1 651 67 67 LEU C C 176.619 0.300 1 652 67 67 LEU CA C 53.295 0.300 1 653 67 67 LEU CB C 39.712 0.300 1 654 67 67 LEU CD1 C 25.526 0.300 2 655 67 67 LEU CD2 C 22.312 0.300 2 656 67 67 LEU CG C 27.314 0.300 1 657 67 67 LEU N N 126.668 0.300 1 658 68 68 ALA H H 8.110 0.030 1 659 68 68 ALA HA H 4.113 0.030 1 660 68 68 ALA HB H 1.413 0.030 1 661 68 68 ALA C C 178.297 0.300 1 662 68 68 ALA CA C 55.144 0.300 1 663 68 68 ALA CB C 18.733 0.300 1 664 68 68 ALA N N 125.094 0.300 1 665 69 69 ARG H H 8.683 0.030 1 666 69 69 ARG HA H 4.394 0.030 1 667 69 69 ARG HB2 H 2.018 0.030 2 668 69 69 ARG HB3 H 1.693 0.030 2 669 69 69 ARG HD2 H 3.199 0.030 1 670 69 69 ARG HD3 H 3.199 0.030 1 671 69 69 ARG HG2 H 1.532 0.030 1 672 69 69 ARG HG3 H 1.532 0.030 1 673 69 69 ARG C C 175.434 0.300 1 674 69 69 ARG CA C 55.633 0.300 1 675 69 69 ARG CB C 29.730 0.300 1 676 69 69 ARG CD C 43.299 0.300 1 677 69 69 ARG CG C 27.388 0.300 1 678 69 69 ARG N N 116.536 0.300 1 679 70 70 VAL H H 7.409 0.030 1 680 70 70 VAL HA H 4.778 0.030 1 681 70 70 VAL HB H 2.431 0.030 1 682 70 70 VAL HG1 H 0.994 0.030 2 683 70 70 VAL HG2 H 0.923 0.030 2 684 70 70 VAL C C 177.112 0.300 1 685 70 70 VAL CA C 59.926 0.300 1 686 70 70 VAL CB C 34.037 0.300 1 687 70 70 VAL CG1 C 22.121 0.300 2 688 70 70 VAL CG2 C 19.433 0.300 2 689 70 70 VAL N N 114.081 0.300 1 690 71 71 THR H H 8.520 0.030 1 691 71 71 THR HA H 4.892 0.030 1 692 71 71 THR HB H 4.823 0.030 1 693 71 71 THR HG2 H 1.325 0.030 1 694 71 71 THR C C 175.819 0.300 1 695 71 71 THR CA C 61.010 0.300 1 696 71 71 THR CB C 71.404 0.300 1 697 71 71 THR CG2 C 22.143 0.300 1 698 71 71 THR N N 114.202 0.300 1 699 72 72 HIS H H 10.168 0.030 1 700 72 72 HIS HA H 3.922 0.030 1 701 72 72 HIS HB2 H 3.293 0.030 2 702 72 72 HIS HB3 H 3.818 0.030 2 703 72 72 HIS HD2 H 6.793 0.030 1 704 72 72 HIS HE1 H 7.772 0.030 1 705 72 72 HIS C C 177.481 0.300 1 706 72 72 HIS CA C 62.540 0.300 1 707 72 72 HIS CB C 30.139 0.300 1 708 72 72 HIS CD2 C 120.004 0.300 1 709 72 72 HIS CE1 C 137.656 0.300 1 710 72 72 HIS N N 123.257 0.300 1 711 73 73 ALA H H 9.112 0.030 1 712 73 73 ALA HA H 4.062 0.030 1 713 73 73 ALA HB H 1.493 0.030 1 714 73 73 ALA C C 181.592 0.300 1 715 73 73 ALA CA C 55.324 0.300 1 716 73 73 ALA CB C 18.414 0.300 1 717 73 73 ALA N N 117.837 0.300 1 718 74 74 GLU H H 7.823 0.030 1 719 74 74 GLU HA H 3.931 0.030 1 720 74 74 GLU HB2 H 2.342 0.030 2 721 74 74 GLU HB3 H 1.955 0.030 2 722 74 74 GLU HG2 H 2.399 0.030 2 723 74 74 GLU HG3 H 2.223 0.030 2 724 74 74 GLU C C 179.498 0.300 1 725 74 74 GLU CA C 59.027 0.300 1 726 74 74 GLU CB C 30.215 0.300 1 727 74 74 GLU CG C 37.380 0.300 1 728 74 74 GLU N N 118.744 0.300 1 729 75 75 ALA H H 8.279 0.030 1 730 75 75 ALA HA H 3.903 0.030 1 731 75 75 ALA HB H 1.359 0.030 1 732 75 75 ALA C C 178.359 0.300 1 733 75 75 ALA CA C 55.365 0.300 1 734 75 75 ALA CB C 18.813 0.300 1 735 75 75 ALA N N 124.562 0.300 1 736 76 76 VAL H H 8.283 0.030 1 737 76 76 VAL HA H 3.303 0.030 1 738 76 76 VAL HB H 2.028 0.030 1 739 76 76 VAL HG1 H 0.825 0.030 2 740 76 76 VAL HG2 H 0.893 0.030 2 741 76 76 VAL C C 178.621 0.300 1 742 76 76 VAL CA C 67.257 0.300 1 743 76 76 VAL CB C 31.832 0.300 1 744 76 76 VAL CG1 C 23.294 0.300 2 745 76 76 VAL CG2 C 21.441 0.300 2 746 76 76 VAL N N 117.180 0.300 1 747 77 77 LYS H H 7.660 0.030 1 748 77 77 LYS HA H 3.890 0.030 1 749 77 77 LYS HB2 H 1.881 0.030 1 750 77 77 LYS HB3 H 1.881 0.030 1 751 77 77 LYS HD2 H 1.683 0.030 1 752 77 77 LYS HD3 H 1.683 0.030 1 753 77 77 LYS HE2 H 2.973 0.030 1 754 77 77 LYS HE3 H 2.973 0.030 1 755 77 77 LYS HG2 H 1.403 0.030 2 756 77 77 LYS HG3 H 1.563 0.030 2 757 77 77 LYS C C 179.421 0.300 1 758 77 77 LYS CA C 59.684 0.300 1 759 77 77 LYS CB C 32.634 0.300 1 760 77 77 LYS CD C 29.671 0.300 1 761 77 77 LYS CE C 42.194 0.300 1 762 77 77 LYS CG C 25.348 0.300 1 763 77 77 LYS N N 118.072 0.300 1 764 78 78 ALA H H 7.793 0.030 1 765 78 78 ALA HA H 4.140 0.030 1 766 78 78 ALA HB H 1.455 0.030 1 767 78 78 ALA CA C 54.452 0.300 1 768 78 78 ALA CB C 17.805 0.300 1 769 78 78 ALA N N 121.125 0.300 1 770 79 79 LEU H H 7.762 0.030 1 771 79 79 LEU HA H 4.184 0.030 1 772 79 79 LEU HB2 H 1.474 0.030 2 773 79 79 LEU HB3 H 1.890 0.030 2 774 79 79 LEU HD1 H 0.770 0.030 2 775 79 79 LEU HD2 H 0.933 0.030 2 776 79 79 LEU HG H 1.940 0.030 1 777 79 79 LEU C C 176.943 0.300 1 778 79 79 LEU CA C 56.292 0.300 1 779 79 79 LEU CB C 42.135 0.300 1 780 79 79 LEU CD1 C 26.333 0.300 2 781 79 79 LEU CD2 C 24.635 0.300 2 782 79 79 LEU CG C 26.793 0.300 1 783 79 79 LEU N N 116.455 0.300 1 784 80 80 LYS H H 7.787 0.030 1 785 80 80 LYS HA H 4.240 0.030 1 786 80 80 LYS HB2 H 1.879 0.030 2 787 80 80 LYS HB3 H 1.812 0.030 2 788 80 80 LYS HD2 H 1.623 0.030 1 789 80 80 LYS HD3 H 1.623 0.030 1 790 80 80 LYS HE2 H 2.920 0.030 1 791 80 80 LYS HE3 H 2.920 0.030 1 792 80 80 LYS HG2 H 1.613 0.030 2 793 80 80 LYS HG3 H 1.394 0.030 2 794 80 80 LYS C C 178.282 0.300 1 795 80 80 LYS CA C 57.312 0.300 1 796 80 80 LYS CB C 33.372 0.300 1 797 80 80 LYS CD C 29.450 0.300 1 798 80 80 LYS CE C 42.120 0.300 1 799 80 80 LYS CG C 25.645 0.300 1 800 80 80 LYS N N 116.133 0.300 1 801 81 81 GLY H H 7.900 0.030 1 802 81 81 GLY HA2 H 3.964 0.030 1 803 81 81 GLY HA3 H 3.964 0.030 1 804 81 81 GLY C C 174.018 0.300 1 805 81 81 GLY CA C 46.383 0.300 1 806 81 81 GLY N N 105.929 0.300 1 807 82 82 SER H H 7.362 0.030 1 808 82 82 SER HB2 H 3.753 0.030 1 809 82 82 SER HB3 H 3.753 0.030 1 810 82 82 SER C C 173.679 0.300 1 811 82 82 SER CA C 57.503 0.300 1 812 82 82 SER CB C 65.028 0.300 1 813 82 82 SER N N 112.962 0.300 1 814 83 83 LYS HA H 4.083 0.030 1 815 83 83 LYS HB2 H 1.799 0.030 1 816 83 83 LYS HB3 H 1.799 0.030 1 817 83 83 LYS HE2 H 2.998 0.030 1 818 83 83 LYS HE3 H 2.998 0.030 1 819 83 83 LYS HG2 H 1.288 0.030 2 820 83 83 LYS HG3 H 1.464 0.030 2 821 83 83 LYS CA C 58.285 0.300 1 822 83 83 LYS CB C 32.653 0.300 1 823 83 83 LYS CD C 29.156 0.300 1 824 83 83 LYS CE C 42.120 0.300 1 825 83 83 LYS CG C 25.445 0.300 1 826 84 84 LYS H H 7.862 0.030 1 827 84 84 LYS HA H 4.750 0.030 1 828 84 84 LYS HB2 H 1.808 0.030 2 829 84 84 LYS HB3 H 1.693 0.030 2 830 84 84 LYS HE2 H 2.920 0.030 1 831 84 84 LYS HE3 H 2.920 0.030 1 832 84 84 LYS HG2 H 1.238 0.030 2 833 84 84 LYS HG3 H 1.339 0.030 2 834 84 84 LYS C C 174.987 0.300 1 835 84 84 LYS CA C 55.682 0.300 1 836 84 84 LYS CB C 33.614 0.300 1 837 84 84 LYS CD C 29.303 0.300 1 838 84 84 LYS CE C 42.120 0.300 1 839 84 84 LYS CG C 25.178 0.300 1 840 84 84 LYS N N 119.059 0.300 1 841 85 85 LEU H H 8.773 0.030 1 842 85 85 LEU HA H 4.755 0.030 1 843 85 85 LEU HB2 H 1.281 0.030 2 844 85 85 LEU HB3 H 1.851 0.030 2 845 85 85 LEU HD1 H 1.043 0.030 2 846 85 85 LEU HD2 H 0.983 0.030 2 847 85 85 LEU HG H 1.605 0.030 1 848 85 85 LEU CA C 53.869 0.300 1 849 85 85 LEU CB C 45.273 0.300 1 850 85 85 LEU CD1 C 26.537 0.300 2 851 85 85 LEU CD2 C 25.044 0.300 2 852 85 85 LEU CG C 26.827 0.300 1 853 85 85 LEU N N 126.212 0.300 1 854 86 86 VAL H H 8.583 0.030 1 855 86 86 VAL HA H 4.553 0.030 1 856 86 86 VAL HB H 2.144 0.030 1 857 86 86 VAL HG1 H 0.932 0.030 2 858 86 86 VAL HG2 H 0.843 0.030 2 859 86 86 VAL CA C 62.356 0.300 1 860 86 86 VAL CB C 31.841 0.300 1 861 86 86 VAL CG1 C 20.839 0.300 2 862 86 86 VAL CG2 C 21.595 0.300 2 863 86 86 VAL N N 123.695 0.300 1 864 87 87 LEU H H 9.710 0.030 1 865 87 87 LEU HA H 5.087 0.030 1 866 87 87 LEU HB2 H 1.920 0.030 2 867 87 87 LEU HB3 H 1.173 0.030 2 868 87 87 LEU HD1 H 0.662 0.030 2 869 87 87 LEU HD2 H 0.819 0.030 2 870 87 87 LEU HG H 1.704 0.030 1 871 87 87 LEU CA C 53.270 0.300 1 872 87 87 LEU CB C 43.666 0.300 1 873 87 87 LEU CD1 C 26.154 0.300 2 874 87 87 LEU CD2 C 25.141 0.300 2 875 87 87 LEU CG C 26.963 0.300 1 876 87 87 LEU N N 130.105 0.300 1 877 88 88 SER H H 8.161 0.030 1 878 88 88 SER HA H 5.168 0.030 1 879 88 88 SER HB2 H 3.665 0.030 1 880 88 88 SER HB3 H 3.665 0.030 1 881 88 88 SER C C 174.356 0.300 1 882 88 88 SER CA C 57.542 0.300 1 883 88 88 SER CB C 63.242 0.300 1 884 88 88 SER N N 118.341 0.300 1 885 89 89 VAL H H 9.410 0.030 1 886 89 89 VAL HA H 5.303 0.030 1 887 89 89 VAL HB H 1.865 0.030 1 888 89 89 VAL HG1 H 0.738 0.030 2 889 89 89 VAL HG2 H 0.704 0.030 2 890 89 89 VAL C C 173.864 0.300 1 891 89 89 VAL CA C 59.739 0.300 1 892 89 89 VAL CB C 35.376 0.300 1 893 89 89 VAL CG1 C 21.993 0.300 2 894 89 89 VAL CG2 C 20.677 0.300 2 895 89 89 VAL N N 124.207 0.300 1 896 90 90 TYR H H 9.244 0.030 1 897 90 90 TYR HA H 5.314 0.030 1 898 90 90 TYR HB2 H 2.943 0.030 2 899 90 90 TYR HB3 H 2.903 0.030 2 900 90 90 TYR HD1 H 7.085 0.030 1 901 90 90 TYR HD2 H 7.085 0.030 1 902 90 90 TYR HE1 H 6.792 0.030 1 903 90 90 TYR HE2 H 6.792 0.030 1 904 90 90 TYR C C 175.172 0.300 1 905 90 90 TYR CA C 56.100 0.300 1 906 90 90 TYR CB C 41.689 0.300 1 907 90 90 TYR CD1 C 133.063 0.300 1 908 90 90 TYR CD2 C 133.063 0.300 1 909 90 90 TYR CE1 C 118.178 0.300 1 910 90 90 TYR CE2 C 118.178 0.300 1 911 90 90 TYR N N 124.307 0.300 1 912 91 91 SER H H 8.429 0.030 1 913 91 91 SER HA H 4.638 0.030 1 914 91 91 SER HB2 H 3.803 0.030 2 915 91 91 SER HB3 H 3.591 0.030 2 916 91 91 SER C C 173.032 0.300 1 917 91 91 SER CA C 57.261 0.300 1 918 91 91 SER CB C 64.327 0.300 1 919 91 91 SER N N 124.646 0.300 1 920 92 92 ALA H H 8.329 0.030 1 921 92 92 ALA HA H 4.154 0.030 1 922 92 92 ALA HB H 1.451 0.030 1 923 92 92 ALA C C 178.205 0.300 1 924 92 92 ALA CA C 52.824 0.300 1 925 92 92 ALA CB C 19.314 0.300 1 926 92 92 ALA N N 127.152 0.300 1 927 93 93 GLY H H 8.346 0.030 1 928 93 93 GLY HA2 H 3.936 0.030 2 929 93 93 GLY HA3 H 3.863 0.030 2 930 93 93 GLY C C 173.817 0.300 1 931 93 93 GLY CA C 45.272 0.300 1 932 93 93 GLY N N 107.667 0.300 1 933 94 94 ARG H H 8.124 0.030 1 934 94 94 ARG HA H 4.373 0.030 1 935 94 94 ARG HB2 H 1.723 0.030 2 936 94 94 ARG HB3 H 1.813 0.030 2 937 94 94 ARG HD2 H 3.144 0.030 1 938 94 94 ARG HD3 H 3.144 0.030 1 939 94 94 ARG HG2 H 1.566 0.030 2 940 94 94 ARG C C 176.265 0.300 1 941 94 94 ARG CA C 55.979 0.300 1 942 94 94 ARG CB C 31.052 0.300 1 943 94 94 ARG CD C 43.372 0.300 1 944 94 94 ARG CG C 27.019 0.300 1 945 94 94 ARG N N 120.703 0.300 1 946 95 95 ILE H H 8.284 0.030 1 947 95 95 ILE HA H 4.233 0.030 1 948 95 95 ILE HB H 1.881 0.030 1 949 95 95 ILE HD1 H 0.853 0.030 1 950 95 95 ILE HG12 H 1.461 0.030 2 951 95 95 ILE HG13 H 1.183 0.030 2 952 95 95 ILE HG2 H 0.905 0.030 1 953 95 95 ILE CA C 61.074 0.300 1 954 95 95 ILE CB C 38.816 0.300 1 955 95 95 ILE CD1 C 12.898 0.300 1 956 95 95 ILE CG1 C 27.235 0.300 1 957 95 95 ILE CG2 C 17.541 0.300 1 958 95 95 ILE N N 122.644 0.300 1 959 96 96 SER H H 8.403 0.030 1 960 96 96 SER HA H 4.524 0.030 1 961 96 96 SER HB2 H 3.875 0.030 1 962 96 96 SER HB3 H 3.875 0.030 1 963 96 96 SER C C 174.418 0.300 1 964 96 96 SER CA C 58.141 0.300 1 965 96 96 SER CB C 63.944 0.300 1 966 96 96 SER N N 120.123 0.300 1 967 97 97 GLY H H 8.241 0.030 1 968 97 97 GLY HA2 H 4.183 0.030 2 969 97 97 GLY HA3 H 4.111 0.030 2 970 97 97 GLY C C 171.693 0.300 1 971 97 97 GLY CA C 44.685 0.300 1 972 97 97 GLY N N 110.852 0.300 1 973 98 98 PRO HA H 4.493 0.030 1 974 98 98 PRO HB2 H 2.313 0.030 2 975 98 98 PRO HB3 H 1.990 0.030 2 976 98 98 PRO HD2 H 3.631 0.030 1 977 98 98 PRO HD3 H 3.631 0.030 1 978 98 98 PRO HG2 H 2.033 0.030 1 979 98 98 PRO HG3 H 2.033 0.030 1 980 98 98 PRO CA C 63.321 0.300 1 981 98 98 PRO CB C 32.249 0.300 1 982 98 98 PRO CD C 49.806 0.300 1 983 98 98 PRO CG C 27.159 0.300 1 984 99 99 SER H H 8.529 0.030 1 985 99 99 SER HA H 4.502 0.030 1 986 99 99 SER HB2 H 3.912 0.030 1 987 99 99 SER HB3 H 3.912 0.030 1 988 99 99 SER C C 174.633 0.300 1 989 99 99 SER CA C 58.336 0.300 1 990 99 99 SER CB C 63.752 0.300 1 991 99 99 SER N N 116.355 0.300 1 992 100 100 SER H H 8.315 0.030 1 993 100 100 SER HA H 4.501 0.030 1 994 100 100 SER HB2 H 3.865 0.030 1 995 100 100 SER HB3 H 3.865 0.030 1 996 100 100 SER CA C 58.332 0.300 1 997 100 100 SER CB C 63.944 0.300 1 998 100 100 SER N N 117.773 0.300 1 999 101 101 GLY H H 8.051 0.030 1 1000 101 101 GLY N N 116.865 0.300 1 stop_ save_