data_18961 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR assignments of a hypothetical pseudo-knotted protein HP0242 from H. pylori ; _BMRB_accession_number 18961 _BMRB_flat_file_name bmr18961.str _Entry_type original _Submission_date 2013-01-18 _Accession_date 2013-01-18 _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 Chien 'Chih-Ta Henry' . . 2 Wang Lian-Wei . . 3 Liu Yu-Nan . . 4 Lyu Ping-Chiang . . 5 Hsu 'Shang-Te Danny' . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 527 "13C chemical shifts" 419 "15N chemical shifts" 91 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-02-14 original author . stop_ _Original_release_date 2014-02-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR assignments of a hypothetical pseudo-knotted protein HP0242 from Helicobacter pylori.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 23824732 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chien 'Chih-Ta Henry' . . 2 Wang Liang-Wei . . 3 Liu Yu-Nan . . 4 Hsu Ban-Dar . . 5 Lyu Ping-Chiang . . 6 Hsu 'Shang-Te Danny' . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _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 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name HP0242 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HP0242 $HP0242 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_HP0242 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HP0242 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; MRDYSELEIFEGNPLDKWND IIFHASKKLSKKELERLLEL LALLETFIEKEDLEEKFESF AKALRIDEELQQKIESRKTD IVIQSMANILSGNE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ARG 3 ASP 4 TYR 5 SER 6 GLU 7 LEU 8 GLU 9 ILE 10 PHE 11 GLU 12 GLY 13 ASN 14 PRO 15 LEU 16 ASP 17 LYS 18 TRP 19 ASN 20 ASP 21 ILE 22 ILE 23 PHE 24 HIS 25 ALA 26 SER 27 LYS 28 LYS 29 LEU 30 SER 31 LYS 32 LYS 33 GLU 34 LEU 35 GLU 36 ARG 37 LEU 38 LEU 39 GLU 40 LEU 41 LEU 42 ALA 43 LEU 44 LEU 45 GLU 46 THR 47 PHE 48 ILE 49 GLU 50 LYS 51 GLU 52 ASP 53 LEU 54 GLU 55 GLU 56 LYS 57 PHE 58 GLU 59 SER 60 PHE 61 ALA 62 LYS 63 ALA 64 LEU 65 ARG 66 ILE 67 ASP 68 GLU 69 GLU 70 LEU 71 GLN 72 GLN 73 LYS 74 ILE 75 GLU 76 SER 77 ARG 78 LYS 79 THR 80 ASP 81 ILE 82 VAL 83 ILE 84 GLN 85 SER 86 MET 87 ALA 88 ASN 89 ILE 90 LEU 91 SER 92 GLY 93 ASN 94 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-02-25 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 2BO3 "Crystal Structure Of Hp0242, A Hypothetical Protein From Helicobacter Pylori" 100.00 94 100.00 100.00 4.94e-57 PDB 3MLG "2ouf-2x, A Designed Knotted Protein" 86.17 189 100.00 100.00 6.57e-46 PDB 3MLI "2ouf-Ds, A Disulfide-Linked Dimer Of Helicobacter Pylori Protein Hp0242" 97.87 100 98.91 98.91 3.37e-55 PDB 4U12 "Crystal Structure Of Protein Hp0242 From Helicobacter Pylori At 1.94 A Resolution: A Knotted Homodimer" 98.94 94 98.92 98.92 6.37e-55 DBJ BAJ54847 "hypothetical protein HPF16_0250 [Helicobacter pylori F16]" 100.00 94 97.87 98.94 1.01e-55 DBJ BAJ57150 "hypothetical protein HPF30_1053 [Helicobacter pylori F30]" 100.00 94 100.00 100.00 4.94e-57 DBJ BAJ57834 "hypothetical protein HPF32_0252 [Helicobacter pylori F32]" 100.00 94 100.00 100.00 4.94e-57 DBJ BAJ59335 "hypothetical protein HPF57_0261 [Helicobacter pylori F57]" 100.00 94 98.94 100.00 6.21e-57 DBJ BAM96160 "hypothetical protein HPOK113_0252 [Helicobacter pylori OK113]" 100.00 94 98.94 100.00 2.27e-56 EMBL CAX28791 "Conserved hypothetical protein [Helicobacter pylori B38]" 100.00 94 98.94 100.00 1.39e-56 EMBL CBI66878 "conserved hypothetical protein [Helicobacter pylori B8]" 100.00 110 97.87 100.00 3.41e-56 GB AAD05799 "putative [Helicobacter pylori J99]" 100.00 94 97.87 100.00 3.26e-56 GB AAD07312 "predicted coding region HP0242 [Helicobacter pylori 26695]" 100.00 94 100.00 100.00 4.94e-57 GB ABF84312 "hypothetical protein HPAG1_0245 [Helicobacter pylori HPAG1]" 100.00 110 97.87 100.00 2.54e-56 GB ACD47706 "hypothetical protein HPSH_01260 [Helicobacter pylori Shi470]" 100.00 94 98.94 100.00 1.85e-56 GB ACJ07401 "hypothetical protein HPP12_0242 [Helicobacter pylori P12]" 100.00 94 97.87 100.00 3.26e-56 REF NP_207040 "hypothetical protein HP0242 [Helicobacter pylori 26695]" 100.00 94 100.00 100.00 4.94e-57 REF WP_001206042 "hypothetical protein [Helicobacter pylori]" 100.00 94 97.87 100.00 6.47e-56 REF WP_001206043 "hypothetical protein [Helicobacter pylori]" 100.00 94 98.94 100.00 1.85e-56 REF WP_001206044 "hypothetical protein [Helicobacter pylori]" 100.00 94 100.00 100.00 4.94e-57 REF WP_001206045 "hypothetical protein [Helicobacter pylori]" 100.00 94 98.94 100.00 6.21e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HP0242 'Helicobacter pylori' 210 Bacteria . Helicobacter pylori 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 $HP0242 'recombinant technology' . Escherichia coli . pet-32a(+) 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 $HP0242 818 uM '[U-100% 13C; U-100% 15N]' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 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_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_HCACO_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _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 pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 175.4 internal indirect . . . 0.251449530 water H 1 protons ppm 4.964 internal direct . . . 1.000000000 water N 15 protons ppm 118.773 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 '2D 1H-15N HSQC' '3D CBCA(CO)NH' '3D HNCO' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D HNCACB' '3D HBHA(CO)NH' '3D HCACO' '2D 1H-13C HSQC aromatic' 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 HP0242 _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 1 1 MET HB3 H 2.095 . 2 2 1 1 MET HE H 2.074 . 1 3 1 1 MET CB C 33.373 . 1 4 1 1 MET CE C 16.873 . 1 5 2 2 ARG HA H 4.277 . 1 6 2 2 ARG HB2 H 1.661 . 2 7 2 2 ARG HB3 H 1.669 . 2 8 2 2 ARG HG2 H 1.468 . 2 9 2 2 ARG HG3 H 1.350 . 2 10 2 2 ARG HD2 H 3.076 . 2 11 2 2 ARG HD3 H 3.165 . 2 12 2 2 ARG C C 174.992 . 1 13 2 2 ARG CA C 56.066 . 1 14 2 2 ARG CB C 30.929 . 1 15 2 2 ARG CG C 26.880 . 1 16 2 2 ARG CD C 43.283 . 1 17 3 3 ASP H H 8.386 . 1 18 3 3 ASP HA H 4.521 . 1 19 3 3 ASP HB2 H 2.577 . 2 20 3 3 ASP HB3 H 2.630 . 2 21 3 3 ASP C C 176.064 . 1 22 3 3 ASP CA C 53.953 . 1 23 3 3 ASP CB C 41.512 . 1 24 3 3 ASP N N 121.743 . 1 25 4 4 TYR H H 8.257 . 1 26 4 4 TYR HA H 4.470 . 1 27 4 4 TYR HB2 H 2.910 . 2 28 4 4 TYR HB3 H 3.060 . 2 29 4 4 TYR HD1 H 6.796 . 3 30 4 4 TYR HD2 H 6.796 . 3 31 4 4 TYR HE1 H 7.098 . 3 32 4 4 TYR HE2 H 7.098 . 3 33 4 4 TYR C C 176.160 . 1 34 4 4 TYR CA C 58.614 . 1 35 4 4 TYR CB C 38.458 . 1 36 4 4 TYR CD1 C 133.167 . 3 37 4 4 TYR CD2 C 133.167 . 3 38 4 4 TYR CE1 C 118.519 . 3 39 4 4 TYR CE2 C 118.519 . 3 40 4 4 TYR N N 121.237 . 1 41 5 5 SER H H 8.357 . 1 42 5 5 SER HA H 4.264 . 1 43 5 5 SER HB2 H 3.872 . 2 44 5 5 SER HB3 H 3.821 . 2 45 5 5 SER C C 174.967 . 1 46 5 5 SER CA C 59.225 . 1 47 5 5 SER CB C 63.639 . 1 48 5 5 SER N N 117.274 . 1 49 6 6 GLU H H 8.418 . 1 50 6 6 GLU HA H 4.111 . 1 51 6 6 GLU HB2 H 1.987 . 2 52 6 6 GLU HB3 H 2.035 . 2 53 6 6 GLU HG2 H 2.253 . 2 54 6 6 GLU C C 176.517 . 1 55 6 6 GLU CA C 57.229 . 1 56 6 6 GLU CB C 29.799 . 1 57 6 6 GLU CG C 36.358 . 1 58 6 6 GLU N N 122.173 . 1 59 7 7 LEU H H 7.902 . 1 60 7 7 LEU HA H 4.258 . 1 61 7 7 LEU HB2 H 1.612 . 2 62 7 7 LEU HB3 H 1.556 . 2 63 7 7 LEU HG H 1.448 . 1 64 7 7 LEU HD1 H 0.865 . 2 65 7 7 LEU HD2 H 0.804 . 2 66 7 7 LEU C C 177.351 . 1 67 7 7 LEU CA C 55.452 . 1 68 7 7 LEU CB C 42.393 . 1 69 7 7 LEU CG C 26.866 . 1 70 7 7 LEU CD1 C 24.783 . 2 71 7 7 LEU CD2 C 24.300 . 2 72 7 7 LEU N N 120.519 . 1 73 8 8 GLU H H 8.099 . 1 74 8 8 GLU HA H 4.158 . 1 75 8 8 GLU HB2 H 1.926 . 2 76 8 8 GLU HB3 H 1.756 . 2 77 8 8 GLU HG3 H 2.167 . 2 78 8 8 GLU C C 176.381 . 1 79 8 8 GLU CA C 56.866 . 1 80 8 8 GLU CB C 29.915 . 1 81 8 8 GLU CG C 36.276 . 1 82 8 8 GLU N N 120.599 . 1 83 9 9 ILE H H 7.775 . 1 84 9 9 ILE HA H 4.025 . 1 85 9 9 ILE HB H 1.750 . 1 86 9 9 ILE HG12 H 1.228 . 2 87 9 9 ILE HG13 H 1.026 . 2 88 9 9 ILE HG2 H 0.721 . 1 89 9 9 ILE HD1 H 0.725 . 1 90 9 9 ILE C C 175.674 . 1 91 9 9 ILE CA C 61.353 . 1 92 9 9 ILE CB C 38.501 . 1 93 9 9 ILE CG1 C 27.020 . 1 94 9 9 ILE CG2 C 17.443 . 1 95 9 9 ILE CD1 C 13.049 . 1 96 9 9 ILE N N 119.590 . 1 97 10 10 PHE H H 8.090 . 1 98 10 10 PHE HA H 4.595 . 1 99 10 10 PHE HB2 H 3.133 . 2 100 10 10 PHE HB3 H 2.975 . 2 101 10 10 PHE HD1 H 7.285 . 3 102 10 10 PHE HD2 H 7.240 . 3 103 10 10 PHE HE1 H 7.225 . 3 104 10 10 PHE HE2 H 7.225 . 3 105 10 10 PHE C C 175.324 . 1 106 10 10 PHE CA C 57.649 . 1 107 10 10 PHE CB C 39.655 . 1 108 10 10 PHE CD1 C 132.111 . 3 109 10 10 PHE CD2 C 131.867 . 3 110 10 10 PHE CE1 C 129.630 . 3 111 10 10 PHE CE2 C 129.630 . 3 112 10 10 PHE N N 122.974 . 1 113 11 11 GLU H H 8.205 . 1 114 11 11 GLU HA H 4.296 . 1 115 11 11 GLU HB2 H 1.950 . 2 116 11 11 GLU HB3 H 1.867 . 2 117 11 11 GLU HG2 H 2.214 . 2 118 11 11 GLU HG3 H 2.165 . 2 119 11 11 GLU C C 176.083 . 1 120 11 11 GLU CA C 56.241 . 1 121 11 11 GLU CB C 30.475 . 1 122 11 11 GLU CG C 36.210 . 1 123 11 11 GLU N N 122.752 . 1 124 12 12 GLY H H 7.976 . 1 125 12 12 GLY HA2 H 3.995 . 2 126 12 12 GLY HA3 H 3.861 . 2 127 12 12 GLY C C 173.077 . 1 128 12 12 GLY CA C 44.807 . 1 129 12 12 GLY N N 109.238 . 1 130 13 13 ASN H H 8.629 . 1 131 13 13 ASN HA H 4.980 . 1 132 13 13 ASN HB2 H 2.979 . 2 133 13 13 ASN HB3 H 2.882 . 2 134 13 13 ASN N N 120.068 . 1 135 14 14 PRO HA H 4.211 . 1 136 14 14 PRO HB2 H 1.704 . 2 137 14 14 PRO HB3 H 1.573 . 2 138 14 14 PRO HG2 H 1.309 . 2 139 14 14 PRO HG3 H 1.169 . 2 140 14 14 PRO HD3 H 3.842 . 2 141 14 14 PRO C C 177.419 . 1 142 14 14 PRO CA C 65.908 . 1 143 14 14 PRO CB C 32.016 . 1 144 14 14 PRO CG C 24.778 . 1 145 14 14 PRO CD C 58.812 . 1 146 15 15 LEU H H 8.115 . 1 147 15 15 LEU HA H 4.135 . 1 148 15 15 LEU HB2 H 1.765 . 2 149 15 15 LEU HB3 H 1.691 . 2 150 15 15 LEU HG H 1.673 . 1 151 15 15 LEU HD1 H 0.835 . 2 152 15 15 LEU HD2 H 0.796 . 2 153 15 15 LEU C C 180.200 . 1 154 15 15 LEU CA C 58.832 . 1 155 15 15 LEU CB C 40.811 . 1 156 15 15 LEU CG C 27.711 . 1 157 15 15 LEU CD1 C 24.830 . 2 158 15 15 LEU CD2 C 23.343 . 2 159 15 15 LEU N N 117.188 . 1 160 16 16 ASP H H 7.788 . 1 161 16 16 ASP HA H 4.280 . 1 162 16 16 ASP HB3 H 2.065 . 2 163 16 16 ASP C C 178.889 . 1 164 16 16 ASP CA C 58.156 . 1 165 16 16 ASP CB C 40.171 . 1 166 16 16 ASP N N 121.535 . 1 167 17 17 LYS H H 7.939 . 1 168 17 17 LYS HA H 4.046 . 1 169 17 17 LYS HB2 H 2.066 . 2 170 17 17 LYS HB3 H 1.839 . 2 171 17 17 LYS HG2 H 1.559 . 2 172 17 17 LYS HG3 H 1.489 . 2 173 17 17 LYS HD2 H 1.651 . 2 174 17 17 LYS HD3 H 1.655 . 2 175 17 17 LYS HE2 H 2.943 . 2 176 17 17 LYS HE3 H 2.984 . 2 177 17 17 LYS C C 178.015 . 1 178 17 17 LYS CA C 58.816 . 1 179 17 17 LYS CB C 31.857 . 1 180 17 17 LYS CG C 24.841 . 1 181 17 17 LYS CD C 29.072 . 1 182 17 17 LYS CE C 42.635 . 1 183 17 17 LYS N N 122.107 . 1 184 18 18 TRP H H 8.676 . 1 185 18 18 TRP HA H 4.024 . 1 186 18 18 TRP HB2 H 2.819 . 2 187 18 18 TRP HB3 H 2.689 . 2 188 18 18 TRP HE3 H 7.158 . 1 189 18 18 TRP C C 176.629 . 1 190 18 18 TRP CA C 62.438 . 1 191 18 18 TRP CB C 28.755 . 1 192 18 18 TRP CE2 C 125.821 . 1 193 18 18 TRP N N 121.397 . 1 194 19 19 ASN H H 7.949 . 1 195 19 19 ASN HA H 3.851 . 1 196 19 19 ASN HB2 H 3.042 . 2 197 19 19 ASN HB3 H 2.775 . 2 198 19 19 ASN C C 176.326 . 1 199 19 19 ASN CA C 57.938 . 1 200 19 19 ASN CB C 39.943 . 1 201 19 19 ASN N N 116.191 . 1 202 20 20 ASP H H 7.775 . 1 203 20 20 ASP HA H 4.443 . 1 204 20 20 ASP HB2 H 2.811 . 2 205 20 20 ASP HB3 H 2.757 . 2 206 20 20 ASP C C 179.235 . 1 207 20 20 ASP CA C 57.998 . 1 208 20 20 ASP CB C 41.312 . 1 209 20 20 ASP N N 117.484 . 1 210 21 21 ILE H H 8.385 . 1 211 21 21 ILE HA H 3.748 . 1 212 21 21 ILE HB H 1.915 . 1 213 21 21 ILE HG12 H 1.582 . 2 214 21 21 ILE HG13 H 1.326 . 2 215 21 21 ILE HG2 H 0.863 . 1 216 21 21 ILE HD1 H 0.490 . 1 217 21 21 ILE C C 178.325 . 1 218 21 21 ILE CA C 64.334 . 1 219 21 21 ILE CB C 37.166 . 1 220 21 21 ILE CG1 C 29.543 . 1 221 21 21 ILE CG2 C 17.709 . 1 222 21 21 ILE CD1 C 12.838 . 1 223 21 21 ILE N N 120.854 . 1 224 22 22 ILE H H 8.446 . 1 225 22 22 ILE HA H 3.363 . 1 226 22 22 ILE HB H 1.354 . 1 227 22 22 ILE HG12 H 0.959 . 2 228 22 22 ILE HG13 H 0.385 . 2 229 22 22 ILE HG2 H -0.091 . 1 230 22 22 ILE HD1 H 0.005 . 1 231 22 22 ILE C C 178.121 . 1 232 22 22 ILE CA C 62.931 . 1 233 22 22 ILE CB C 35.712 . 1 234 22 22 ILE CG1 C 26.451 . 1 235 22 22 ILE CG2 C 16.480 . 1 236 22 22 ILE CD1 C 9.886 . 1 237 22 22 ILE N N 120.559 . 1 238 23 23 PHE H H 7.698 . 1 239 23 23 PHE HA H 4.188 . 1 240 23 23 PHE HB2 H 3.057 . 2 241 23 23 PHE HB3 H 3.064 . 2 242 23 23 PHE HD1 H 7.101 . 3 243 23 23 PHE HD2 H 7.101 . 3 244 23 23 PHE HE1 H 7.360 . 3 245 23 23 PHE HE2 H 6.559 . 3 246 23 23 PHE C C 176.419 . 1 247 23 23 PHE CA C 61.181 . 1 248 23 23 PHE CB C 38.502 . 1 249 23 23 PHE CD1 C 118.724 . 3 250 23 23 PHE CD2 C 118.724 . 3 251 23 23 PHE CE1 C 131.815 . 3 252 23 23 PHE CE2 C 131.872 . 3 253 23 23 PHE N N 113.672 . 1 254 24 24 HIS H H 7.834 . 1 255 24 24 HIS HA H 4.816 . 1 256 24 24 HIS HB2 H 3.349 . 2 257 24 24 HIS HB3 H 3.059 . 2 258 24 24 HIS HD1 H 7.327 . 1 259 24 24 HIS HE2 H 7.326 . 1 260 24 24 HIS C C 174.681 . 1 261 24 24 HIS CA C 57.151 . 1 262 24 24 HIS CB C 30.075 . 1 263 24 24 HIS CD2 C 120.738 . 1 264 24 24 HIS N N 115.921 . 1 265 25 25 ALA H H 7.841 . 1 266 25 25 ALA HA H 4.369 . 1 267 25 25 ALA HB H 1.388 . 1 268 25 25 ALA C C 176.997 . 1 269 25 25 ALA CA C 51.732 . 1 270 25 25 ALA CB C 19.991 . 1 271 25 25 ALA N N 122.865 . 1 272 26 26 SER H H 8.550 . 1 273 26 26 SER HA H 4.222 . 1 274 26 26 SER HB2 H 4.104 . 2 275 26 26 SER HB3 H 3.771 . 2 276 26 26 SER C C 176.131 . 1 277 26 26 SER CA C 58.464 . 1 278 26 26 SER CB C 63.676 . 1 279 26 26 SER N N 115.545 . 1 280 27 27 LYS H H 8.700 . 1 281 27 27 LYS HA H 3.841 . 1 282 27 27 LYS HB2 H 1.673 . 2 283 27 27 LYS HB3 H 1.571 . 2 284 27 27 LYS HG2 H 1.236 . 2 285 27 27 LYS HG3 H 1.305 . 2 286 27 27 LYS HE2 H 2.114 . 2 287 27 27 LYS HE3 H 1.770 . 2 288 27 27 LYS C C 178.733 . 1 289 27 27 LYS CA C 58.828 . 1 290 27 27 LYS CB C 31.865 . 1 291 27 27 LYS CG C 24.774 . 1 292 27 27 LYS CD C 28.617 . 1 293 27 27 LYS CE C 41.537 . 1 294 27 27 LYS N N 127.595 . 1 295 28 28 LYS H H 8.097 . 1 296 28 28 LYS HA H 3.940 . 1 297 28 28 LYS HB2 H 1.814 . 2 298 28 28 LYS HB3 H 1.673 . 2 299 28 28 LYS HG2 H 1.373 . 2 300 28 28 LYS HG3 H 1.313 . 2 301 28 28 LYS HD3 H 1.543 . 2 302 28 28 LYS HE3 H 2.941 . 2 303 28 28 LYS C C 179.086 . 1 304 28 28 LYS CA C 59.272 . 1 305 28 28 LYS CB C 32.555 . 1 306 28 28 LYS CG C 24.982 . 1 307 28 28 LYS CD C 29.344 . 1 308 28 28 LYS CE C 41.942 . 1 309 28 28 LYS N N 117.019 . 1 310 29 29 LEU H H 7.297 . 1 311 29 29 LEU HA H 4.223 . 1 312 29 29 LEU HB2 H 1.911 . 2 313 29 29 LEU HB3 H 1.629 . 2 314 29 29 LEU HG H 1.495 . 1 315 29 29 LEU HD1 H 1.043 . 2 316 29 29 LEU HD2 H 0.890 . 2 317 29 29 LEU C C 180.065 . 1 318 29 29 LEU CA C 56.850 . 1 319 29 29 LEU CB C 42.079 . 1 320 29 29 LEU CG C 26.990 . 1 321 29 29 LEU CD1 C 25.395 . 2 322 29 29 LEU CD2 C 22.848 . 2 323 29 29 LEU N N 117.759 . 1 324 30 30 SER H H 8.494 . 1 325 30 30 SER HA H 3.934 . 1 326 30 30 SER C C 176.107 . 1 327 30 30 SER CA C 62.343 . 1 328 30 30 SER CB C 62.564 . 1 329 30 30 SER N N 116.767 . 1 330 31 31 LYS H H 8.129 . 1 331 31 31 LYS HA H 3.984 . 1 332 31 31 LYS HB3 H 1.830 . 2 333 31 31 LYS HG2 H 1.567 . 2 334 31 31 LYS HG3 H 1.301 . 2 335 31 31 LYS HD3 H 1.627 . 2 336 31 31 LYS HE2 H 2.710 . 2 337 31 31 LYS HE3 H 2.554 . 2 338 31 31 LYS C C 178.250 . 1 339 31 31 LYS CA C 60.404 . 1 340 31 31 LYS CB C 33.257 . 1 341 31 31 LYS CG C 25.187 . 1 342 31 31 LYS CD C 30.161 . 1 343 31 31 LYS CE C 42.025 . 1 344 31 31 LYS N N 122.136 . 1 345 32 32 LYS H H 7.168 . 1 346 32 32 LYS HA H 4.115 . 1 347 32 32 LYS HB2 H 1.956 . 2 348 32 32 LYS HB3 H 2.054 . 2 349 32 32 LYS HG2 H 1.494 . 2 350 32 32 LYS HG3 H 1.430 . 2 351 32 32 LYS HD2 H 1.718 . 2 352 32 32 LYS HD3 H 1.713 . 2 353 32 32 LYS HE2 H 2.973 . 2 354 32 32 LYS HE3 H 2.826 . 2 355 32 32 LYS C C 178.940 . 1 356 32 32 LYS CA C 59.046 . 1 357 32 32 LYS CB C 32.748 . 1 358 32 32 LYS CG C 24.773 . 1 359 32 32 LYS CD C 29.152 . 1 360 32 32 LYS CE C 41.944 . 1 361 32 32 LYS N N 117.014 . 1 362 33 33 GLU H H 7.670 . 1 363 33 33 GLU HA H 4.578 . 1 364 33 33 GLU HB2 H 1.917 . 2 365 33 33 GLU HB3 H 1.778 . 2 366 33 33 GLU HG2 H 2.262 . 2 367 33 33 GLU HG3 H 2.189 . 2 368 33 33 GLU C C 178.171 . 1 369 33 33 GLU CA C 57.739 . 1 370 33 33 GLU CB C 28.506 . 1 371 33 33 GLU CG C 34.154 . 1 372 33 33 GLU N N 120.508 . 1 373 34 34 LEU H H 8.629 . 1 374 34 34 LEU HA H 4.270 . 1 375 34 34 LEU HB2 H 1.943 . 2 376 34 34 LEU HB3 H 1.709 . 2 377 34 34 LEU HG H 1.699 . 1 378 34 34 LEU HD1 H 1.082 . 2 379 34 34 LEU HD2 H 0.932 . 2 380 34 34 LEU C C 179.480 . 1 381 34 34 LEU CA C 58.650 . 1 382 34 34 LEU CB C 41.032 . 1 383 34 34 LEU CG C 26.949 . 1 384 34 34 LEU CD1 C 25.076 . 2 385 34 34 LEU CD2 C 22.623 . 2 386 34 34 LEU N N 119.319 . 1 387 35 35 GLU H H 8.317 . 1 388 35 35 GLU HA H 3.906 . 1 389 35 35 GLU HB2 H 2.215 . 2 390 35 35 GLU HB3 H 2.063 . 2 391 35 35 GLU HG2 H 2.227 . 2 392 35 35 GLU HG3 H 2.692 . 2 393 35 35 GLU C C 178.635 . 1 394 35 35 GLU CA C 60.410 . 1 395 35 35 GLU CB C 28.505 . 1 396 35 35 GLU CG C 37.234 . 1 397 35 35 GLU N N 116.785 . 1 398 36 36 ARG H H 8.058 . 1 399 36 36 ARG HA H 4.035 . 1 400 36 36 ARG HB2 H 2.084 . 2 401 36 36 ARG HB3 H 1.882 . 2 402 36 36 ARG HG3 H 1.596 . 2 403 36 36 ARG HD2 H 3.205 . 2 404 36 36 ARG HD3 H 3.689 . 2 405 36 36 ARG C C 179.696 . 1 406 36 36 ARG CA C 60.049 . 1 407 36 36 ARG CB C 30.189 . 1 408 36 36 ARG CG C 25.060 . 1 409 36 36 ARG CD C 40.315 . 1 410 36 36 ARG N N 123.414 . 1 411 37 37 LEU H H 8.015 . 1 412 37 37 LEU HA H 4.030 . 1 413 37 37 LEU HB2 H 1.776 . 2 414 37 37 LEU HB3 H 1.284 . 2 415 37 37 LEU HG H 1.070 . 1 416 37 37 LEU HD1 H 0.761 . 2 417 37 37 LEU HD2 H 0.325 . 2 418 37 37 LEU C C 178.549 . 1 419 37 37 LEU CA C 58.375 . 1 420 37 37 LEU CB C 41.593 . 1 421 37 37 LEU CG C 26.022 . 1 422 37 37 LEU CD1 C 22.340 . 2 423 37 37 LEU CD2 C 20.439 . 2 424 37 37 LEU N N 120.628 . 1 425 38 38 LEU H H 8.259 . 1 426 38 38 LEU HA H 3.936 . 1 427 38 38 LEU HB2 H 1.764 . 2 428 38 38 LEU HB3 H 1.269 . 2 429 38 38 LEU HG H 1.154 . 1 430 38 38 LEU HD1 H 0.852 . 2 431 38 38 LEU HD2 H 0.842 . 2 432 38 38 LEU C C 178.575 . 1 433 38 38 LEU CA C 57.987 . 1 434 38 38 LEU CB C 42.546 . 1 435 38 38 LEU CG C 26.149 . 1 436 38 38 LEU CD1 C 24.753 . 2 437 38 38 LEU CD2 C 23.983 . 2 438 38 38 LEU N N 118.498 . 1 439 39 39 GLU H H 8.351 . 1 440 39 39 GLU HA H 3.673 . 1 441 39 39 GLU HB2 H 2.281 . 2 442 39 39 GLU HB3 H 1.979 . 2 443 39 39 GLU HG3 H 2.370 . 2 444 39 39 GLU C C 177.336 . 1 445 39 39 GLU CA C 60.375 . 1 446 39 39 GLU CB C 30.046 . 1 447 39 39 GLU CG C 39.405 . 1 448 39 39 GLU N N 118.953 . 1 449 40 40 LEU H H 8.030 . 1 450 40 40 LEU HA H 4.275 . 1 451 40 40 LEU HB2 H 1.829 . 2 452 40 40 LEU HB3 H 1.735 . 2 453 40 40 LEU HG H 1.722 . 1 454 40 40 LEU HD1 H 0.933 . 2 455 40 40 LEU HD2 H 0.922 . 2 456 40 40 LEU C C 178.546 . 1 457 40 40 LEU CA C 58.292 . 1 458 40 40 LEU CB C 41.801 . 1 459 40 40 LEU CG C 26.785 . 1 460 40 40 LEU CD1 C 25.179 . 2 461 40 40 LEU CD2 C 22.919 . 2 462 40 40 LEU N N 120.740 . 1 463 41 41 LEU H H 8.321 . 1 464 41 41 LEU HA H 3.927 . 1 465 41 41 LEU HB2 H 1.772 . 2 466 41 41 LEU HB3 H 1.715 . 2 467 41 41 LEU HG H 1.608 . 1 468 41 41 LEU HD1 H 0.893 . 2 469 41 41 LEU HD2 H 1.143 . 2 470 41 41 LEU C C 178.204 . 1 471 41 41 LEU CA C 58.728 . 1 472 41 41 LEU CB C 42.431 . 1 473 41 41 LEU CG C 26.264 . 1 474 41 41 LEU CD1 C 25.635 . 2 475 41 41 LEU N N 119.743 . 1 476 42 42 ALA H H 8.359 . 1 477 42 42 ALA HA H 3.857 . 1 478 42 42 ALA HB H 1.480 . 1 479 42 42 ALA C C 181.031 . 1 480 42 42 ALA CA C 55.509 . 1 481 42 42 ALA CB C 19.374 . 1 482 42 42 ALA N N 119.926 . 1 483 43 43 LEU H H 9.085 . 1 484 43 43 LEU HA H 4.181 . 1 485 43 43 LEU HB2 H 2.402 . 2 486 43 43 LEU HB3 H 1.930 . 2 487 43 43 LEU HG H 1.645 . 1 488 43 43 LEU HD1 H 0.731 . 2 489 43 43 LEU HD2 H 0.944 . 2 490 43 43 LEU C C 178.895 . 1 491 43 43 LEU CA C 59.293 . 1 492 43 43 LEU CB C 43.478 . 1 493 43 43 LEU CG C 29.161 . 1 494 43 43 LEU CD1 C 27.554 . 2 495 43 43 LEU CD2 C 24.269 . 2 496 43 43 LEU N N 123.909 . 1 497 44 44 LEU H H 8.806 . 1 498 44 44 LEU HA H 3.881 . 1 499 44 44 LEU HB2 H 1.998 . 2 500 44 44 LEU HB3 H 1.563 . 2 501 44 44 LEU HG H 1.406 . 1 502 44 44 LEU HD1 H 1.125 . 2 503 44 44 LEU HD2 H 0.793 . 2 504 44 44 LEU C C 179.042 . 1 505 44 44 LEU CA C 58.993 . 1 506 44 44 LEU CB C 43.812 . 1 507 44 44 LEU CG C 27.329 . 1 508 44 44 LEU CD1 C 25.193 . 2 509 44 44 LEU CD2 C 23.468 . 2 510 44 44 LEU N N 121.354 . 1 511 45 45 GLU H H 8.648 . 1 512 45 45 GLU HA H 3.703 . 1 513 45 45 GLU HB2 H 1.956 . 2 514 45 45 GLU HG3 H 2.470 . 2 515 45 45 GLU C C 179.740 . 1 516 45 45 GLU CA C 60.281 . 1 517 45 45 GLU CB C 29.081 . 1 518 45 45 GLU CG C 35.357 . 1 519 45 45 GLU N N 115.893 . 1 520 46 46 THR H H 8.181 . 1 521 46 46 THR HA H 3.933 . 1 522 46 46 THR HB H 4.460 . 1 523 46 46 THR HG2 H 1.388 . 1 524 46 46 THR C C 175.695 . 1 525 46 46 THR CA C 67.195 . 1 526 46 46 THR CB C 68.173 . 1 527 46 46 THR CG2 C 21.518 . 1 528 46 46 THR N N 116.063 . 1 529 47 47 PHE H H 8.702 . 1 530 47 47 PHE HA H 3.387 . 1 531 47 47 PHE C C 175.811 . 1 532 47 47 PHE CA C 61.699 . 1 533 47 47 PHE CB C 39.148 . 1 534 47 47 PHE N N 124.652 . 1 535 48 48 ILE H H 7.862 . 1 536 48 48 ILE HA H 3.349 . 1 537 48 48 ILE HB H 1.821 . 1 538 48 48 ILE HG12 H 1.532 . 2 539 48 48 ILE HG13 H 1.381 . 2 540 48 48 ILE HG2 H 0.713 . 1 541 48 48 ILE HD1 H 0.664 . 1 542 48 48 ILE C C 177.515 . 1 543 48 48 ILE CA C 64.163 . 1 544 48 48 ILE CB C 36.884 . 1 545 48 48 ILE CG1 C 27.657 . 1 546 48 48 ILE CG2 C 17.357 . 1 547 48 48 ILE CD1 C 12.681 . 1 548 48 48 ILE N N 116.273 . 1 549 49 49 GLU H H 7.447 . 1 550 49 49 GLU HA H 4.013 . 1 551 49 49 GLU HB2 H 2.199 . 2 552 49 49 GLU HB3 H 2.083 . 2 553 49 49 GLU HG3 H 2.370 . 2 554 49 49 GLU C C 180.025 . 1 555 49 49 GLU CA C 59.402 . 1 556 49 49 GLU CB C 29.701 . 1 557 49 49 GLU CG C 36.066 . 1 558 49 49 GLU N N 119.689 . 1 559 50 50 LYS H H 8.518 . 1 560 50 50 LYS HA H 3.984 . 1 561 50 50 LYS HB2 H 1.874 . 2 562 50 50 LYS HB3 H 1.811 . 2 563 50 50 LYS HG2 H 1.502 . 2 564 50 50 LYS HG3 H 1.464 . 2 565 50 50 LYS HD2 H 1.668 . 2 566 50 50 LYS HD3 H 1.582 . 2 567 50 50 LYS HE2 H 2.979 . 2 568 50 50 LYS HE3 H 2.857 . 2 569 50 50 LYS C C 178.389 . 1 570 50 50 LYS CA C 58.835 . 1 571 50 50 LYS CB C 31.879 . 1 572 50 50 LYS CG C 24.496 . 1 573 50 50 LYS CD C 29.297 . 1 574 50 50 LYS CE C 41.821 . 1 575 50 50 LYS N N 122.784 . 1 576 51 51 GLU H H 7.539 . 1 577 51 51 GLU HA H 3.886 . 1 578 51 51 GLU HG2 H 2.309 . 2 579 51 51 GLU C C 174.731 . 1 580 51 51 GLU CA C 55.363 . 1 581 51 51 GLU CB C 29.834 . 1 582 51 51 GLU CG C 35.995 . 1 583 51 51 GLU N N 116.000 . 1 584 52 52 ASP H H 7.887 . 1 585 52 52 ASP HA H 4.646 . 1 586 52 52 ASP HB2 H 3.196 . 2 587 52 52 ASP HB3 H 2.458 . 2 588 52 52 ASP C C 176.842 . 1 589 52 52 ASP CA C 54.990 . 1 590 52 52 ASP CB C 39.037 . 1 591 52 52 ASP N N 118.180 . 1 592 53 53 LEU H H 8.150 . 1 593 53 53 LEU HA H 4.850 . 1 594 53 53 LEU HB2 H 1.523 . 2 595 53 53 LEU HB3 H 1.454 . 2 596 53 53 LEU HD1 H 0.855 . 2 597 53 53 LEU HD2 H 0.835 . 2 598 53 53 LEU C C 177.369 . 1 599 53 53 LEU CA C 53.993 . 1 600 53 53 LEU CB C 44.076 . 1 601 53 53 LEU CG C 27.143 . 1 602 53 53 LEU CD1 C 25.239 . 2 603 53 53 LEU CD2 C 23.942 . 2 604 53 53 LEU N N 115.729 . 1 605 54 54 GLU H H 8.688 . 1 606 54 54 GLU HA H 3.680 . 1 607 54 54 GLU HB2 H 2.043 . 2 608 54 54 GLU HG2 H 2.259 . 2 609 54 54 GLU HG3 H 2.240 . 2 610 54 54 GLU C C 178.722 . 1 611 54 54 GLU CA C 61.496 . 1 612 54 54 GLU CB C 29.321 . 1 613 54 54 GLU CG C 36.780 . 1 614 54 54 GLU N N 121.397 . 1 615 55 55 GLU H H 8.628 . 1 616 55 55 GLU HA H 4.066 . 1 617 55 55 GLU HB2 H 2.024 . 2 618 55 55 GLU HB3 H 2.048 . 2 619 55 55 GLU HG2 H 2.242 . 2 620 55 55 GLU HG3 H 2.241 . 2 621 55 55 GLU C C 179.433 . 1 622 55 55 GLU CA C 59.820 . 1 623 55 55 GLU CB C 28.829 . 1 624 55 55 GLU CG C 36.614 . 1 625 55 55 GLU N N 119.728 . 1 626 56 56 LYS H H 7.920 . 1 627 56 56 LYS HA H 4.066 . 1 628 56 56 LYS HB2 H 2.002 . 2 629 56 56 LYS HB3 H 2.006 . 2 630 56 56 LYS HG2 H 1.042 . 2 631 56 56 LYS HG3 H 0.789 . 2 632 56 56 LYS HD2 H 1.699 . 2 633 56 56 LYS HD3 H 1.605 . 2 634 56 56 LYS HE3 H 3.014 . 2 635 56 56 LYS C C 179.657 . 1 636 56 56 LYS CA C 59.605 . 1 637 56 56 LYS CB C 32.890 . 1 638 56 56 LYS CG C 26.187 . 1 639 56 56 LYS CD C 29.846 . 1 640 56 56 LYS CE C 41.820 . 1 641 56 56 LYS N N 121.617 . 1 642 57 57 PHE H H 8.785 . 1 643 57 57 PHE HA H 3.307 . 1 644 57 57 PHE HB2 H 2.800 . 2 645 57 57 PHE HE1 H 7.187 . 3 646 57 57 PHE HE2 H 7.187 . 3 647 57 57 PHE C C 176.120 . 1 648 57 57 PHE CA C 61.434 . 1 649 57 57 PHE CB C 38.369 . 1 650 57 57 PHE CE1 C 133.451 . 3 651 57 57 PHE CE2 C 133.451 . 3 652 57 57 PHE N N 121.850 . 1 653 58 58 GLU H H 8.291 . 1 654 58 58 GLU HA H 3.652 . 1 655 58 58 GLU HB2 H 2.061 . 2 656 58 58 GLU HB3 H 2.084 . 2 657 58 58 GLU HG2 H 2.377 . 2 658 58 58 GLU HG3 H 2.227 . 2 659 58 58 GLU C C 179.537 . 1 660 58 58 GLU CA C 59.584 . 1 661 58 58 GLU CB C 28.839 . 1 662 58 58 GLU CG C 36.093 . 1 663 58 58 GLU N N 119.995 . 1 664 59 59 SER H H 7.866 . 1 665 59 59 SER HA H 4.078 . 1 666 59 59 SER HB2 H 3.953 . 2 667 59 59 SER C C 176.381 . 1 668 59 59 SER CA C 61.864 . 1 669 59 59 SER CB C 62.794 . 1 670 59 59 SER N N 113.764 . 1 671 60 60 PHE H H 7.810 . 1 672 60 60 PHE HA H 4.313 . 1 673 60 60 PHE HB2 H 3.365 . 2 674 60 60 PHE HB3 H 2.935 . 2 675 60 60 PHE C C 175.959 . 1 676 60 60 PHE CA C 60.430 . 1 677 60 60 PHE CB C 39.251 . 1 678 60 60 PHE N N 125.894 . 1 679 61 61 ALA H H 8.336 . 1 680 61 61 ALA HA H 3.499 . 1 681 61 61 ALA HB H 0.945 . 1 682 61 61 ALA C C 180.776 . 1 683 61 61 ALA CA C 54.462 . 1 684 61 61 ALA CB C 17.483 . 1 685 61 61 ALA N N 119.816 . 1 686 62 62 LYS H H 7.660 . 1 687 62 62 LYS HA H 3.921 . 1 688 62 62 LYS HB2 H 1.821 . 2 689 62 62 LYS HB3 H 1.810 . 2 690 62 62 LYS HG3 H 1.405 . 2 691 62 62 LYS HD3 H 1.595 . 2 692 62 62 LYS HE2 H 2.923 . 2 693 62 62 LYS HE3 H 2.774 . 2 694 62 62 LYS C C 178.747 . 1 695 62 62 LYS CA C 58.918 . 1 696 62 62 LYS CB C 32.443 . 1 697 62 62 LYS CG C 25.503 . 1 698 62 62 LYS CD C 29.199 . 1 699 62 62 LYS CE C 42.171 . 1 700 62 62 LYS N N 117.166 . 1 701 63 63 ALA H H 7.467 . 1 702 63 63 ALA HA H 4.084 . 1 703 63 63 ALA HB H 1.418 . 1 704 63 63 ALA C C 178.643 . 1 705 63 63 ALA CA C 53.656 . 1 706 63 63 ALA CB C 18.041 . 1 707 63 63 ALA N N 122.102 . 1 708 64 64 LEU H H 7.342 . 1 709 64 64 LEU HA H 3.773 . 1 710 64 64 LEU HB2 H 1.733 . 2 711 64 64 LEU HB3 H 1.264 . 2 712 64 64 LEU HG H 1.535 . 1 713 64 64 LEU HD1 H 0.771 . 2 714 64 64 LEU HD2 H 0.654 . 2 715 64 64 LEU C C 176.739 . 1 716 64 64 LEU CA C 57.868 . 1 717 64 64 LEU CB C 42.060 . 1 718 64 64 LEU CG C 26.488 . 1 719 64 64 LEU CD1 C 25.840 . 2 720 64 64 LEU CD2 C 24.322 . 2 721 64 64 LEU N N 118.691 . 1 722 65 65 ARG H H 7.226 . 1 723 65 65 ARG HA H 3.983 . 1 724 65 65 ARG HB2 H 1.858 . 2 725 65 65 ARG HB3 H 1.860 . 2 726 65 65 ARG HG2 H 1.633 . 2 727 65 65 ARG HG3 H 1.725 . 2 728 65 65 ARG HD2 H 3.152 . 2 729 65 65 ARG HD3 H 3.348 . 2 730 65 65 ARG C C 176.871 . 1 731 65 65 ARG CA C 57.600 . 1 732 65 65 ARG CB C 30.294 . 1 733 65 65 ARG CG C 26.944 . 1 734 65 65 ARG CD C 43.138 . 1 735 65 65 ARG N N 111.498 . 1 736 66 66 ILE H H 7.229 . 1 737 66 66 ILE HA H 4.501 . 1 738 66 66 ILE HB H 2.036 . 1 739 66 66 ILE HG12 H 1.351 . 2 740 66 66 ILE HG13 H 1.083 . 2 741 66 66 ILE HG2 H 0.839 . 1 742 66 66 ILE HD1 H 0.736 . 1 743 66 66 ILE C C 174.940 . 1 744 66 66 ILE CA C 60.601 . 1 745 66 66 ILE CB C 40.382 . 1 746 66 66 ILE CG1 C 26.648 . 1 747 66 66 ILE CG2 C 18.122 . 1 748 66 66 ILE CD1 C 13.521 . 1 749 66 66 ILE N N 109.882 . 1 750 67 67 ASP H H 7.725 . 1 751 67 67 ASP HA H 4.782 . 1 752 67 67 ASP HB2 H 2.884 . 2 753 67 67 ASP HB3 H 2.580 . 2 754 67 67 ASP C C 175.463 . 1 755 67 67 ASP CA C 53.335 . 1 756 67 67 ASP CB C 42.222 . 1 757 67 67 ASP N N 122.917 . 1 758 68 68 GLU H H 8.848 . 1 759 68 68 GLU HA H 3.828 . 1 760 68 68 GLU HB3 H 2.019 . 2 761 68 68 GLU HG2 H 2.314 . 2 762 68 68 GLU HG3 H 2.249 . 2 763 68 68 GLU C C 178.789 . 1 764 68 68 GLU CA C 59.535 . 1 765 68 68 GLU CB C 29.646 . 1 766 68 68 GLU CG C 36.745 . 1 767 68 68 GLU N N 126.039 . 1 768 69 69 GLU H H 8.178 . 1 769 69 69 GLU HA H 4.071 . 1 770 69 69 GLU HB2 H 2.151 . 2 771 69 69 GLU HB3 H 2.124 . 2 772 69 69 GLU HG3 H 2.266 . 2 773 69 69 GLU C C 179.650 . 1 774 69 69 GLU CA C 59.541 . 1 775 69 69 GLU CB C 29.102 . 1 776 69 69 GLU CG C 36.793 . 1 777 69 69 GLU N N 120.535 . 1 778 70 70 LEU H H 7.880 . 1 779 70 70 LEU HA H 4.099 . 1 780 70 70 LEU HB2 H 1.671 . 2 781 70 70 LEU HB3 H 1.488 . 2 782 70 70 LEU HG H 1.237 . 1 783 70 70 LEU HD1 H 0.855 . 2 784 70 70 LEU HD2 H 0.446 . 2 785 70 70 LEU C C 178.973 . 1 786 70 70 LEU CA C 57.246 . 1 787 70 70 LEU CB C 41.303 . 1 788 70 70 LEU CG C 26.864 . 1 789 70 70 LEU CD1 C 24.517 . 2 790 70 70 LEU CD2 C 23.481 . 2 791 70 70 LEU N N 122.896 . 1 792 71 71 GLN H H 8.274 . 1 793 71 71 GLN HA H 3.788 . 1 794 71 71 GLN HB2 H 2.242 . 2 795 71 71 GLN HB3 H 2.133 . 2 796 71 71 GLN HG2 H 2.775 . 2 797 71 71 GLN HG3 H 2.381 . 2 798 71 71 GLN C C 179.251 . 1 799 71 71 GLN CA C 59.688 . 1 800 71 71 GLN CB C 27.653 . 1 801 71 71 GLN CG C 33.775 . 1 802 71 71 GLN N N 117.885 . 1 803 72 72 GLN H H 7.754 . 1 804 72 72 GLN HA H 4.077 . 1 805 72 72 GLN HB3 H 2.213 . 2 806 72 72 GLN HG2 H 2.521 . 2 807 72 72 GLN HG3 H 2.522 . 2 808 72 72 GLN C C 178.863 . 1 809 72 72 GLN CA C 58.913 . 1 810 72 72 GLN CB C 28.202 . 1 811 72 72 GLN CG C 33.967 . 1 812 72 72 GLN N N 118.120 . 1 813 73 73 LYS H H 7.940 . 1 814 73 73 LYS HA H 4.139 . 1 815 73 73 LYS HB2 H 2.090 . 2 816 73 73 LYS HB3 H 2.009 . 2 817 73 73 LYS HG3 H 1.550 . 2 818 73 73 LYS HD2 H 1.732 . 2 819 73 73 LYS HE2 H 2.991 . 2 820 73 73 LYS HE3 H 2.754 . 2 821 73 73 LYS C C 179.621 . 1 822 73 73 LYS CA C 59.421 . 1 823 73 73 LYS CB C 32.266 . 1 824 73 73 LYS CG C 25.063 . 1 825 73 73 LYS CD C 28.797 . 1 826 73 73 LYS CE C 42.020 . 1 827 73 73 LYS N N 121.843 . 1 828 74 74 ILE H H 8.615 . 1 829 74 74 ILE HA H 3.792 . 1 830 74 74 ILE HB H 2.311 . 1 831 74 74 ILE HG12 H 1.621 . 2 832 74 74 ILE HG13 H 1.290 . 2 833 74 74 ILE HG2 H 0.918 . 1 834 74 74 ILE HD1 H 0.829 . 1 835 74 74 ILE C C 178.027 . 1 836 74 74 ILE CA C 62.937 . 1 837 74 74 ILE CB C 41.532 . 1 838 74 74 ILE CG1 C 29.296 . 1 839 74 74 ILE CG2 C 18.272 . 1 840 74 74 ILE CD1 C 12.024 . 1 841 74 74 ILE N N 120.819 . 1 842 75 75 GLU H H 8.255 . 1 843 75 75 GLU HA H 4.006 . 1 844 75 75 GLU HB2 H 2.138 . 2 845 75 75 GLU HB3 H 2.120 . 2 846 75 75 GLU HG2 H 2.378 . 2 847 75 75 GLU HG3 H 2.301 . 2 848 75 75 GLU C C 179.678 . 1 849 75 75 GLU CA C 59.786 . 1 850 75 75 GLU CB C 29.054 . 1 851 75 75 GLU CG C 35.591 . 1 852 75 75 GLU N N 121.262 . 1 853 76 76 SER H H 8.153 . 1 854 76 76 SER HA H 4.247 . 1 855 76 76 SER HB2 H 4.030 . 2 856 76 76 SER HB3 H 4.030 . 2 857 76 76 SER C C 176.405 . 1 858 76 76 SER CA C 61.660 . 1 859 76 76 SER CB C 62.678 . 1 860 76 76 SER N N 115.205 . 1 861 77 77 ARG H H 8.196 . 1 862 77 77 ARG HA H 4.298 . 1 863 77 77 ARG HB2 H 1.992 . 2 864 77 77 ARG HB3 H 1.860 . 2 865 77 77 ARG HG2 H 1.621 . 2 866 77 77 ARG HG3 H 1.546 . 2 867 77 77 ARG HD2 H 3.434 . 2 868 77 77 ARG HD3 H 3.139 . 2 869 77 77 ARG C C 178.117 . 1 870 77 77 ARG CA C 57.548 . 1 871 77 77 ARG CB C 28.892 . 1 872 77 77 ARG CG C 26.808 . 1 873 77 77 ARG CD C 41.440 . 1 874 77 77 ARG N N 122.724 . 1 875 78 78 LYS H H 8.792 . 1 876 78 78 LYS HA H 3.635 . 1 877 78 78 LYS HB2 H 1.917 . 2 878 78 78 LYS HB3 H 1.739 . 2 879 78 78 LYS HG2 H 1.112 . 2 880 78 78 LYS HG3 H 1.215 . 2 881 78 78 LYS HD2 H 1.741 . 2 882 78 78 LYS HD3 H 1.654 . 2 883 78 78 LYS HE3 H 3.000 . 2 884 78 78 LYS C C 177.739 . 1 885 78 78 LYS CA C 60.822 . 1 886 78 78 LYS CB C 32.554 . 1 887 78 78 LYS CG C 24.959 . 1 888 78 78 LYS CD C 27.578 . 1 889 78 78 LYS CE C 33.879 . 1 890 78 78 LYS N N 119.399 . 1 891 79 79 THR H H 7.693 . 1 892 79 79 THR HA H 3.654 . 1 893 79 79 THR HB H 4.423 . 1 894 79 79 THR HG2 H 1.174 . 1 895 79 79 THR C C 174.679 . 1 896 79 79 THR CA C 67.194 . 1 897 79 79 THR CB C 68.207 . 1 898 79 79 THR CG2 C 22.267 . 1 899 79 79 THR N N 114.689 . 1 900 80 80 ASP H H 7.847 . 1 901 80 80 ASP HA H 4.292 . 1 902 80 80 ASP HB2 H 2.805 . 2 903 80 80 ASP HB3 H 2.659 . 2 904 80 80 ASP C C 179.615 . 1 905 80 80 ASP CA C 58.255 . 1 906 80 80 ASP CB C 40.769 . 1 907 80 80 ASP N N 121.693 . 1 908 81 81 ILE H H 8.372 . 1 909 81 81 ILE HA H 3.601 . 1 910 81 81 ILE HB H 1.893 . 1 911 81 81 ILE HG12 H 0.963 . 2 912 81 81 ILE HG13 H 0.877 . 2 913 81 81 ILE HG2 H 0.637 . 1 914 81 81 ILE HD1 H 0.662 . 1 915 81 81 ILE C C 179.281 . 1 916 81 81 ILE CA C 65.588 . 1 917 81 81 ILE CB C 38.077 . 1 918 81 81 ILE CG1 C 29.059 . 1 919 81 81 ILE CG2 C 16.791 . 1 920 81 81 ILE CD1 C 13.992 . 1 921 81 81 ILE N N 120.474 . 1 922 82 82 VAL H H 8.084 . 1 923 82 82 VAL HA H 3.538 . 1 924 82 82 VAL HB H 2.041 . 1 925 82 82 VAL HG1 H 0.855 . 2 926 82 82 VAL HG2 H 0.819 . 2 927 82 82 VAL C C 178.330 . 1 928 82 82 VAL CA C 65.645 . 1 929 82 82 VAL CB C 31.250 . 1 930 82 82 VAL CG1 C 21.674 . 2 931 82 82 VAL CG2 C 20.790 . 2 932 82 82 VAL N N 115.335 . 1 933 83 83 ILE H H 8.528 . 1 934 83 83 ILE HA H 3.742 . 1 935 83 83 ILE HB H 1.970 . 1 936 83 83 ILE HG12 H 1.745 . 2 937 83 83 ILE HG13 H 1.169 . 2 938 83 83 ILE HG2 H 0.889 . 1 939 83 83 ILE HD1 H 0.791 . 1 940 83 83 ILE C C 178.929 . 1 941 83 83 ILE CA C 65.966 . 1 942 83 83 ILE CB C 37.224 . 1 943 83 83 ILE CG1 C 29.384 . 1 944 83 83 ILE CG2 C 16.778 . 1 945 83 83 ILE CD1 C 13.018 . 1 946 83 83 ILE N N 124.221 . 1 947 84 84 GLN H H 7.549 . 1 948 84 84 GLN HA H 4.038 . 1 949 84 84 GLN HB3 H 2.119 . 2 950 84 84 GLN HG2 H 2.282 . 2 951 84 84 GLN HG3 H 2.385 . 2 952 84 84 GLN C C 177.411 . 1 953 84 84 GLN CA C 58.444 . 1 954 84 84 GLN CB C 28.626 . 1 955 84 84 GLN CG C 33.727 . 1 956 84 84 GLN N N 119.970 . 1 957 85 85 SER H H 8.231 . 1 958 85 85 SER HA H 4.329 . 1 959 85 85 SER C C 177.972 . 1 960 85 85 SER CA C 60.886 . 1 961 85 85 SER CB C 64.096 . 1 962 85 85 SER N N 113.861 . 1 963 86 86 MET H H 8.966 . 1 964 86 86 MET HA H 3.967 . 1 965 86 86 MET HE H 2.137 . 1 966 86 86 MET C C 177.645 . 1 967 86 86 MET CA C 60.939 . 1 968 86 86 MET CB C 34.481 . 1 969 86 86 MET CG C 32.529 . 1 970 86 86 MET CE C 17.515 . 1 971 86 86 MET N N 115.310 . 1 972 87 87 ALA H H 7.796 . 1 973 87 87 ALA HA H 4.070 . 1 974 87 87 ALA HB H 1.510 . 1 975 87 87 ALA C C 180.630 . 1 976 87 87 ALA CA C 55.239 . 1 977 87 87 ALA CB C 17.504 . 1 978 87 87 ALA N N 120.477 . 1 979 88 88 ASN H H 8.166 . 1 980 88 88 ASN HA H 4.355 . 1 981 88 88 ASN HB2 H 3.223 . 2 982 88 88 ASN HB3 H 2.833 . 2 983 88 88 ASN C C 178.490 . 1 984 88 88 ASN CA C 55.461 . 1 985 88 88 ASN CB C 37.446 . 1 986 88 88 ASN N N 118.151 . 1 987 89 89 ILE H H 7.769 . 1 988 89 89 ILE HA H 3.708 . 1 989 89 89 ILE HB H 1.780 . 1 990 89 89 ILE HG12 H 1.325 . 2 991 89 89 ILE HG13 H 0.898 . 2 992 89 89 ILE HG2 H 0.707 . 1 993 89 89 ILE HD1 H 0.636 . 1 994 89 89 ILE C C 178.103 . 1 995 89 89 ILE CA C 64.757 . 1 996 89 89 ILE CB C 38.059 . 1 997 89 89 ILE CG1 C 28.833 . 1 998 89 89 ILE CG2 C 17.915 . 1 999 89 89 ILE CD1 C 13.357 . 1 1000 89 89 ILE N N 120.819 . 1 1001 90 90 LEU H H 8.500 . 1 1002 90 90 LEU HA H 4.146 . 1 1003 90 90 LEU HB2 H 1.788 . 2 1004 90 90 LEU HB3 H 1.669 . 2 1005 90 90 LEU HG H 1.542 . 1 1006 90 90 LEU HD2 H 0.860 . 2 1007 90 90 LEU C C 178.740 . 1 1008 90 90 LEU CA C 56.926 . 1 1009 90 90 LEU CB C 41.605 . 1 1010 90 90 LEU CG C 26.145 . 1 1011 90 90 LEU CD1 C 25.077 . 2 1012 90 90 LEU CD2 C 23.251 . 2 1013 90 90 LEU N N 118.927 . 1 1014 91 91 SER H H 7.831 . 1 1015 91 91 SER HA H 4.456 . 1 1016 91 91 SER HB3 H 4.018 . 2 1017 91 91 SER C C 175.247 . 1 1018 91 91 SER CA C 59.419 . 1 1019 91 91 SER CB C 63.817 . 1 1020 91 91 SER N N 112.890 . 1 1021 92 92 GLY H H 7.704 . 1 1022 92 92 GLY HA2 H 3.997 . 2 1023 92 92 GLY HA3 H 3.943 . 2 1024 92 92 GLY C C 173.356 . 1 1025 92 92 GLY CA C 45.778 . 1 1026 92 92 GLY N N 109.136 . 1 1027 93 93 ASN H H 8.192 . 1 1028 93 93 ASN HA H 4.764 . 1 1029 93 93 ASN HB2 H 2.811 . 2 1030 93 93 ASN HB3 H 2.691 . 2 1031 93 93 ASN CB C 39.584 . 1 1032 93 93 ASN N N 118.547 . 1 1033 94 94 GLU H H 8.076 . 1 1034 94 94 GLU HA H 4.044 . 1 1035 94 94 GLU HB2 H 2.020 . 2 1036 94 94 GLU HB3 H 1.881 . 2 1037 94 94 GLU N N 126.605 . 1 stop_ save_