data_19510 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the Paracoccus denitrificans Z-subunit determined in the presence of ADP ; _BMRB_accession_number 19510 _BMRB_flat_file_name bmr19510.str _Entry_type original _Submission_date 2013-09-20 _Accession_date 2013-09-20 _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 Serrano Pedro . . 2 Geralt Michael . . 3 Wuthrich Kurt . . 4 Morales-Rios Edga . . 5 Zarco-Zavala Mariel . . 6 Garcia-Trejo Jose J. . 7 Dutta Samit . . 8 JCSG JCSG . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 510 "13C chemical shifts" 381 "15N chemical shifts" 103 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-10-08 original author . stop_ _Original_release_date 2013-10-08 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the putative ATPase regulatory protein YP_916642.1 from Paracoccus denitrificans' _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 Serrano Pedro . . 2 Geralt Michael . . 3 Wuthrich Kurt . . 4 Dutta Samit . . 5 Morales-Rios Edga . . 6 Garcia-Trejo Jose J. . 7 Zarco-Zavala Mariel . . 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 Z-subunit _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Z-subunit $Z-subunit ADP $entity_ADP 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_Z-subunit _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Z-subunit _Molecular_mass 11687.060 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; MTTFDDRERAHEAKFAHDAE LNFKAEARRNRLLGEWAAGL LGKTGDDARAYALTVVTSDF DEPGDEDVFRKLAADLEGKA DEETIRAKMVELRATAREQI ISEI ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 THR 3 3 THR 4 4 PHE 5 5 ASP 6 6 ASP 7 7 ARG 8 8 GLU 9 9 ARG 10 10 ALA 11 11 HIS 12 12 GLU 13 13 ALA 14 14 LYS 15 15 PHE 16 16 ALA 17 17 HIS 18 18 ASP 19 19 ALA 20 20 GLU 21 21 LEU 22 22 ASN 23 23 PHE 24 24 LYS 25 25 ALA 26 26 GLU 27 27 ALA 28 28 ARG 29 29 ARG 30 30 ASN 31 31 ARG 32 32 LEU 33 33 LEU 34 34 GLY 35 35 GLU 36 36 TRP 37 37 ALA 38 38 ALA 39 39 GLY 40 40 LEU 41 41 LEU 42 42 GLY 43 43 LYS 44 44 THR 45 45 GLY 46 46 ASP 47 47 ASP 48 48 ALA 49 49 ARG 50 50 ALA 51 51 TYR 52 52 ALA 53 53 LEU 54 54 THR 55 55 VAL 56 56 VAL 57 57 THR 58 58 SER 59 59 ASP 60 60 PHE 61 61 ASP 62 62 GLU 63 63 PRO 64 64 GLY 65 65 ASP 66 66 GLU 67 67 ASP 68 68 VAL 69 69 PHE 70 70 ARG 71 71 LYS 72 72 LEU 73 73 ALA 74 74 ALA 75 75 ASP 76 76 LEU 77 77 GLU 78 78 GLY 79 79 LYS 80 80 ALA 81 81 ASP 82 82 GLU 83 83 GLU 84 84 THR 85 85 ILE 86 86 ARG 87 87 ALA 88 88 LYS 89 89 MET 90 90 VAL 91 91 GLU 92 92 LEU 93 93 ARG 94 94 ALA 95 95 THR 96 96 ALA 97 97 ARG 98 98 GLU 99 99 GLN 100 100 ILE 101 101 ILE 102 102 SER 103 103 GLU 104 104 ILE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 BMRB 18018 entity 100.00 104 100.00 100.00 1.64e-65 PDB 2LL0 "Nmr Structure Of The Putative Atpase Regulatory Protein Yp_916642.1 From Paracoccus Denitrificans" 100.00 104 100.00 100.00 1.64e-65 PDB 2MDZ "Nmr Structure Of The Paracoccus Denitrificans Z-subunit Determined In The Presence Of Adp" 100.00 104 100.00 100.00 1.64e-65 PDB 5DN6 "Atp Synthase From Paracoccus Denitrificans" 100.00 104 100.00 100.00 1.64e-65 GB ABL70946 "protein of unknown function DUF1476 [Paracoccus denitrificans PD1222]" 100.00 104 100.00 100.00 1.64e-65 REF WP_011749137 "aldolase [Paracoccus denitrificans]" 100.00 104 100.00 100.00 1.64e-65 stop_ save_ ############# # Ligands # ############# save_ADP _Saveframe_category ligand _Mol_type NON-POLYMER _Name_common ADENOSINE-5'-DIPHOSPHATE _BMRB_code ADP _PDB_code ADP _Molecular_mass 427.201 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PB PB P . 0 . ? O1B O1B O . 0 . ? O2B O2B O . 0 . ? O3B O3B O . 0 . ? PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O3A O3A O . 0 . ? O5' O5' O . 0 . ? C5' C5' C . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C1' C1' C . 0 . ? N9 N9 N . 0 . ? C8 C8 C . 0 . ? N7 N7 N . 0 . ? C5 C5 C . 0 . ? C6 C6 C . 0 . ? N6 N6 N . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? HOB2 HOB2 H . 0 . ? HOB3 HOB3 H . 0 . ? HOA2 HOA2 H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? H4' H4' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H1' H1' H . 0 . ? H8 H8 H . 0 . ? HN61 HN61 H . 0 . ? HN62 HN62 H . 0 . ? H2 H2 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name DOUB PB O1B ? ? SING PB O2B ? ? SING PB O3B ? ? SING PB O3A ? ? SING O2B HOB2 ? ? SING O3B HOB3 ? ? DOUB PA O1A ? ? SING PA O2A ? ? SING PA O3A ? ? SING PA O5' ? ? SING O2A HOA2 ? ? SING O5' C5' ? ? SING C5' C4' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING C4' O4' ? ? SING C4' C3' ? ? SING C4' H4' ? ? SING O4' C1' ? ? SING C3' O3' ? ? SING C3' C2' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C2' O2' ? ? SING C2' C1' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C1' N9 ? ? SING C1' H1' ? ? SING N9 C8 ? ? SING N9 C4 ? ? DOUB C8 N7 ? ? SING C8 H8 ? ? SING N7 C5 ? ? SING C5 C6 ? ? DOUB C5 C4 ? ? SING C6 N6 ? ? DOUB C6 N1 ? ? SING N6 HN61 ? ? SING N6 HN62 ? ? SING N1 C2 ? ? DOUB C2 N3 ? ? SING C2 H2 ? ? SING N3 C4 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Z-subunit 'alpha proteobacteria' 266 Bacteria . Paracoccus denitrificans stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Variant _Vector_name $Z-subunit 'recombinant technology' . Escherichia coli BL21 DE3 pSpeedET 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 $Z-subunit 1.5 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' ADP 10 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_DYANA _Saveframe_category software _Name DYANA _Version . loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _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_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_5D_APSY_CBCACONH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY CBCACONH' _Sample_label $sample_1 save_ save_4D_APSY_HACANH_6 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY HACANH' _Sample_label $sample_1 save_ save_5D_APSY_HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY HACACONH' _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 'ionic strength' 0.083 . M pH 6.0 . 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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na 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 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '5D APSY CBCACONH' '4D APSY HACANH' '5D APSY HACACONH' 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 Z-subunit _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 4 4 PHE H H 8.328 . . 2 4 4 PHE HA H 4.680 . . 3 4 4 PHE HB2 H 3.277 . . 4 4 4 PHE HB3 H 3.179 . . 5 4 4 PHE CA C 57.087 . . 6 4 4 PHE CB C 38.126 . . 7 4 4 PHE N N 122.548 . . 8 7 7 ARG H H 8.339 . . 9 7 7 ARG HA H 4.265 . . 10 7 7 ARG HB2 H 1.990 . . 11 7 7 ARG HB3 H 1.990 . . 12 7 7 ARG HG2 H 1.806 . . 13 7 7 ARG C C 176.683 . . 14 7 7 ARG CA C 56.502 . . 15 7 7 ARG CB C 28.840 . . 16 7 7 ARG CG C 26.017 . . 17 7 7 ARG CD C 41.199 . . 18 7 7 ARG N N 121.962 . . 19 8 8 GLU H H 8.384 . . 20 8 8 GLU HA H 4.233 . . 21 8 8 GLU HB2 H 2.162 . . 22 8 8 GLU HB3 H 2.377 . . 23 8 8 GLU HG2 H 2.451 . . 24 8 8 GLU HG3 H 2.451 . . 25 8 8 GLU C C 176.964 . . 26 8 8 GLU CA C 57.517 . . 27 8 8 GLU CB C 27.744 . . 28 8 8 GLU CG C 34.554 . . 29 8 8 GLU N N 121.095 . . 30 9 9 ARG H H 8.291 . . 31 9 9 ARG HA H 4.310 . . 32 9 9 ARG HB2 H 1.992 . . 33 9 9 ARG HG2 H 1.768 . . 34 9 9 ARG HG3 H 1.806 . . 35 9 9 ARG HD2 H 3.321 . . 36 9 9 ARG HD3 H 3.321 . . 37 9 9 ARG C C 176.563 . . 38 9 9 ARG CA C 56.233 . . 39 9 9 ARG CB C 28.977 . . 40 9 9 ARG CG C 26.050 . . 41 9 9 ARG CD C 42.628 . . 42 9 9 ARG N N 121.320 . . 43 9 9 ARG NH2 N 115.742 . . 44 10 10 ALA H H 8.225 . . 45 10 10 ALA HA H 4.333 . . 46 10 10 ALA HB H 1.540 . . 47 10 10 ALA C C 178.129 . . 48 10 10 ALA CA C 52.348 . . 49 10 10 ALA CB C 17.396 . . 50 10 10 ALA N N 123.900 . . 51 11 11 HIS H H 8.500 . . 52 11 11 HIS HA H 4.740 . . 53 11 11 HIS HB2 H 3.475 . . 54 11 11 HIS HD2 H 7.416 . . 55 11 11 HIS HE1 H 8.737 . . 56 11 11 HIS C C 175.013 . . 57 11 11 HIS CA C 55.041 . . 58 11 11 HIS CB C 27.391 . . 59 11 11 HIS CD2 C 117.068 . . 60 11 11 HIS CE1 C 133.735 . . 61 11 11 HIS N N 117.829 . . 62 12 12 GLU H H 8.456 . . 63 12 12 GLU HA H 4.326 . . 64 12 12 GLU HB2 H 2.262 . . 65 12 12 GLU HB3 H 2.262 . . 66 12 12 GLU HG2 H 2.481 . . 67 12 12 GLU HG3 H 2.481 . . 68 12 12 GLU C C 176.808 . . 69 12 12 GLU CA C 56.517 . . 70 12 12 GLU CB C 28.289 . . 71 12 12 GLU CG C 34.398 . . 72 12 12 GLU N N 121.398 . . 73 13 13 ALA H H 8.444 . . 74 13 13 ALA HA H 4.309 . . 75 13 13 ALA HB H 1.596 . . 76 13 13 ALA C C 178.197 . . 77 13 13 ALA CA C 53.511 . . 78 13 13 ALA CB C 17.174 . . 79 13 13 ALA N N 124.231 . . 80 14 14 LYS H H 8.136 . . 81 14 14 LYS HA H 4.257 . . 82 14 14 LYS HB2 H 1.824 . . 83 14 14 LYS HB3 H 1.892 . . 84 14 14 LYS HG2 H 1.376 . . 85 14 14 LYS HG3 H 1.475 . . 86 14 14 LYS HD2 H 1.722 . . 87 14 14 LYS HD3 H 1.722 . . 88 14 14 LYS HE2 H 3.075 . . 89 14 14 LYS HE3 H 3.075 . . 90 14 14 LYS C C 176.757 . . 91 14 14 LYS CA C 56.461 . . 92 14 14 LYS CB C 31.191 . . 93 14 14 LYS CG C 23.349 . . 94 14 14 LYS CD C 27.421 . . 95 14 14 LYS CE C 40.724 . . 96 14 14 LYS N N 120.159 . . 97 15 15 PHE H H 7.998 . . 98 15 15 PHE HA H 4.527 . . 99 15 15 PHE HB2 H 3.082 . . 100 15 15 PHE HB3 H 3.402 . . 101 15 15 PHE HD1 H 7.406 . . 102 15 15 PHE HD2 H 7.406 . . 103 15 15 PHE HE1 H 7.479 . . 104 15 15 PHE HE2 H 7.479 . . 105 15 15 PHE HZ H 7.455 . . 106 15 15 PHE C C 175.635 . . 107 15 15 PHE CA C 57.992 . . 108 15 15 PHE CB C 37.908 . . 109 15 15 PHE CD1 C 129.045 . . 110 15 15 PHE CD2 C 129.045 . . 111 15 15 PHE CE1 C 129.006 . . 112 15 15 PHE CE2 C 129.006 . . 113 15 15 PHE CZ C 126.988 . . 114 15 15 PHE N N 118.588 . . 115 16 16 ALA H H 8.172 . . 116 16 16 ALA HA H 4.317 . . 117 16 16 ALA HB H 1.537 . . 118 16 16 ALA C C 177.641 . . 119 16 16 ALA CA C 52.317 . . 120 16 16 ALA CB C 17.378 . . 121 16 16 ALA N N 122.847 . . 122 17 17 HIS H H 8.218 . . 123 17 17 HIS HA H 4.839 . . 124 17 17 HIS HB2 H 3.354 . . 125 17 17 HIS HB3 H 3.569 . . 126 17 17 HIS HD2 H 7.508 . . 127 17 17 HIS HE1 H 8.671 . . 128 17 17 HIS CA C 54.594 . . 129 17 17 HIS CB C 27.532 . . 130 17 17 HIS CD2 C 117.575 . . 131 17 17 HIS CE1 C 134.083 . . 132 17 17 HIS N N 115.904 . . 133 18 18 ASP H H 8.103 . . 134 18 18 ASP HA H 4.758 . . 135 18 18 ASP HB2 H 2.770 . . 136 18 18 ASP HB3 H 2.966 . . 137 18 18 ASP CA C 53.004 . . 138 18 18 ASP CB C 39.571 . . 139 18 18 ASP N N 121.432 . . 140 19 19 ALA H H 8.588 . . 141 19 19 ALA HA H 4.303 . . 142 19 19 ALA HB H 1.597 . . 143 19 19 ALA CA C 53.177 . . 144 19 19 ALA CB C 17.231 . . 145 19 19 ALA N N 126.628 . . 146 20 20 GLU H H 8.391 . . 147 20 20 GLU HA H 4.314 . . 148 20 20 GLU HB2 H 2.316 . . 149 20 20 GLU HB3 H 2.316 . . 150 20 20 GLU HG2 H 2.467 . . 151 20 20 GLU CA C 57.403 . . 152 20 20 GLU CB C 27.780 . . 153 20 20 GLU CG C 34.440 . . 154 20 20 GLU N N 119.826 . . 155 21 21 LEU H H 8.134 . . 156 21 21 LEU HA H 4.179 . . 157 21 21 LEU HB2 H 1.703 . . 158 21 21 LEU HB3 H 1.795 . . 159 21 21 LEU HG H 1.745 . . 160 21 21 LEU HD1 H 0.839 . . 161 21 21 LEU HD2 H 0.962 . . 162 21 21 LEU CA C 56.531 . . 163 21 21 LEU CB C 40.255 . . 164 21 21 LEU CG C 25.881 . . 165 21 21 LEU CD1 C 22.887 . . 166 21 21 LEU CD2 C 23.750 . . 167 21 21 LEU N N 122.268 . . 168 22 22 ASN H H 8.456 . . 169 22 22 ASN HA H 4.665 . . 170 22 22 ASN HB2 H 3.128 . . 171 22 22 ASN HB3 H 2.975 . . 172 22 22 ASN HD21 H 7.110 . . 173 22 22 ASN HD22 H 7.692 . . 174 22 22 ASN CA C 55.493 . . 175 22 22 ASN CB C 37.084 . . 176 22 22 ASN N N 118.005 . . 177 22 22 ASN ND2 N 114.646 . . 178 23 23 PHE H H 8.453 . . 179 23 23 PHE HA H 4.509 . . 180 23 23 PHE HB2 H 3.427 . . 181 23 23 PHE HB3 H 3.427 . . 182 23 23 PHE HD1 H 7.407 . . 183 23 23 PHE CA C 59.496 . . 184 23 23 PHE CB C 37.380 . . 185 23 23 PHE CD1 C 129.123 . . 186 23 23 PHE CD2 C 125.592 . . 187 23 23 PHE N N 121.379 . . 188 24 24 LYS H H 8.504 . . 189 24 24 LYS HA H 4.191 . . 190 24 24 LYS HB2 H 2.016 . . 191 24 24 LYS HB3 H 2.237 . . 192 24 24 LYS HG2 H 2.019 . . 193 24 24 LYS HG3 H 1.686 . . 194 24 24 LYS HD2 H 1.903 . . 195 24 24 LYS HD3 H 1.842 . . 196 24 24 LYS HE2 H 3.168 . . 197 24 24 LYS HE3 H 3.168 . . 198 24 24 LYS C C 179.309 . . 199 24 24 LYS CA C 58.132 . . 200 24 24 LYS CB C 31.828 . . 201 24 24 LYS CG C 25.065 . . 202 24 24 LYS CD C 28.504 . . 203 24 24 LYS CE C 40.794 . . 204 24 24 LYS N N 120.674 . . 205 25 25 ALA H H 8.841 . . 206 25 25 ALA HA H 4.146 . . 207 25 25 ALA HB H 1.634 . . 208 25 25 ALA C C 178.243 . . 209 25 25 ALA CA C 53.760 . . 210 25 25 ALA CB C 16.827 . . 211 25 25 ALA N N 123.584 . . 212 26 26 GLU H H 8.482 . . 213 26 26 GLU HA H 4.083 . . 214 26 26 GLU HB2 H 2.270 . . 215 26 26 GLU HB3 H 2.175 . . 216 26 26 GLU HG2 H 2.507 . . 217 26 26 GLU HG3 H 2.507 . . 218 26 26 GLU C C 177.265 . . 219 26 26 GLU CA C 57.850 . . 220 26 26 GLU CB C 28.891 . . 221 26 26 GLU CG C 34.012 . . 222 26 26 GLU N N 122.239 . . 223 27 27 ALA H H 8.043 . . 224 27 27 ALA HA H 4.352 . . 225 27 27 ALA HB H 1.550 . . 226 27 27 ALA C C 180.552 . . 227 27 27 ALA CA C 53.519 . . 228 27 27 ALA CB C 16.410 . . 229 27 27 ALA N N 122.124 . . 230 28 28 ARG H H 8.101 . . 231 28 28 ARG HA H 4.441 . . 232 28 28 ARG HB2 H 2.197 . . 233 28 28 ARG HB3 H 2.197 . . 234 28 28 ARG HG2 H 2.197 . . 235 28 28 ARG HG3 H 2.197 . . 236 28 28 ARG HD2 H 3.380 . . 237 28 28 ARG HD3 H 3.380 . . 238 28 28 ARG C C 176.309 . . 239 28 28 ARG CA C 55.369 . . 240 28 28 ARG CB C 28.480 . . 241 28 28 ARG CG C 26.378 . . 242 28 28 ARG CD C 41.942 . . 243 28 28 ARG N N 120.375 . . 244 28 28 ARG NH2 N 114.960 . . 245 29 29 ARG H H 8.901 . . 246 29 29 ARG HA H 3.743 . . 247 29 29 ARG HB2 H 2.188 . . 248 29 29 ARG HG2 H 2.402 . . 249 29 29 ARG HG3 H 2.004 . . 250 29 29 ARG CA C 58.672 . . 251 29 29 ARG CB C 29.051 . . 252 29 29 ARG CG C 27.731 . . 253 29 29 ARG CD C 41.660 . . 254 29 29 ARG N N 122.734 . . 255 29 29 ARG NH2 N 110.625 . . 256 30 30 ASN H H 8.429 . . 257 30 30 ASN HA H 4.634 . . 258 30 30 ASN HB2 H 3.178 . . 259 30 30 ASN HB3 H 3.047 . . 260 30 30 ASN HD21 H 7.608 . . 261 30 30 ASN HD22 H 8.011 . . 262 30 30 ASN C C 175.888 . . 263 30 30 ASN CA C 55.147 . . 264 30 30 ASN CB C 35.418 . . 265 30 30 ASN N N 119.961 . . 266 30 30 ASN ND2 N 112.491 . . 267 31 31 ARG H H 8.052 . . 268 31 31 ARG HA H 4.282 . . 269 31 31 ARG HB2 H 2.235 . . 270 31 31 ARG HB3 H 2.235 . . 271 31 31 ARG HG2 H 1.962 . . 272 31 31 ARG HG3 H 1.962 . . 273 31 31 ARG HD2 H 3.077 . . 274 31 31 ARG HD3 H 3.077 . . 275 31 31 ARG C C 177.804 . . 276 31 31 ARG CA C 58.132 . . 277 31 31 ARG CB C 27.636 . . 278 31 31 ARG CD C 41.594 . . 279 31 31 ARG N N 123.400 . . 280 31 31 ARG NH2 N 114.684 . . 281 32 32 LEU H H 8.752 . . 282 32 32 LEU HA H 4.318 . . 283 32 32 LEU HB2 H 1.761 . . 284 32 32 LEU HB3 H 2.237 . . 285 32 32 LEU HG H 2.118 . . 286 32 32 LEU HD1 H 1.107 . . 287 32 32 LEU HD2 H 1.010 . . 288 32 32 LEU C C 180.602 . . 289 32 32 LEU CA C 56.471 . . 290 32 32 LEU CB C 40.558 . . 291 32 32 LEU CG C 25.465 . . 292 32 32 LEU CD1 C 20.306 . . 293 32 32 LEU CD2 C 23.954 . . 294 32 32 LEU N N 119.872 . . 295 33 33 LEU H H 9.273 . . 296 33 33 LEU HA H 4.301 . . 297 33 33 LEU HB2 H 1.897 . . 298 33 33 LEU HB3 H 2.298 . . 299 33 33 LEU HG H 1.961 . . 300 33 33 LEU HD1 H 0.937 . . 301 33 33 LEU HD2 H 1.111 . . 302 33 33 LEU C C 177.992 . . 303 33 33 LEU CA C 56.482 . . 304 33 33 LEU CB C 41.626 . . 305 33 33 LEU CG C 25.621 . . 306 33 33 LEU CD1 C 23.931 . . 307 33 33 LEU CD2 C 25.680 . . 308 33 33 LEU N N 124.468 . . 309 34 34 GLY H H 8.907 . . 310 34 34 GLY HA2 H 4.170 . . 311 34 34 GLY HA3 H 4.170 . . 312 34 34 GLY C C 174.530 . . 313 34 34 GLY CA C 45.447 . . 314 34 34 GLY N N 109.045 . . 315 35 35 GLU H H 8.935 . . 316 35 35 GLU HA H 4.177 . . 317 35 35 GLU HB2 H 2.397 . . 318 35 35 GLU HG2 H 2.782 . . 319 35 35 GLU HG3 H 2.449 . . 320 35 35 GLU C C 178.866 . . 321 35 35 GLU CA C 59.564 . . 322 35 35 GLU CB C 27.692 . . 323 35 35 GLU CG C 35.255 . . 324 35 35 GLU N N 123.414 . . 325 36 36 TRP H H 8.531 . . 326 36 36 TRP HA H 4.604 . . 327 36 36 TRP HB2 H 3.875 . . 328 36 36 TRP HB3 H 3.618 . . 329 36 36 TRP HD1 H 7.573 . . 330 36 36 TRP HE1 H 10.576 . . 331 36 36 TRP HE3 H 7.963 . . 332 36 36 TRP HZ2 H 7.434 . . 333 36 36 TRP HZ3 H 6.871 . . 334 36 36 TRP HH2 H 6.788 . . 335 36 36 TRP C C 177.618 . . 336 36 36 TRP CA C 58.867 . . 337 36 36 TRP CB C 26.021 . . 338 36 36 TRP CD1 C 124.453 . . 339 36 36 TRP CE3 C 117.660 . . 340 36 36 TRP CZ2 C 112.217 . . 341 36 36 TRP CZ3 C 117.736 . . 342 36 36 TRP CH2 C 120.035 . . 343 36 36 TRP N N 124.774 . . 344 36 36 TRP NE1 N 132.002 . . 345 37 37 ALA H H 9.141 . . 346 37 37 ALA HA H 3.403 . . 347 37 37 ALA HB H 1.746 . . 348 37 37 ALA C C 177.427 . . 349 37 37 ALA CA C 53.148 . . 350 37 37 ALA CB C 18.440 . . 351 37 37 ALA N N 123.777 . . 352 38 38 ALA H H 8.788 . . 353 38 38 ALA HA H 3.523 . . 354 38 38 ALA HB H 1.741 . . 355 38 38 ALA C C 178.670 . . 356 38 38 ALA CA C 53.882 . . 357 38 38 ALA CB C 17.083 . . 358 38 38 ALA N N 119.259 . . 359 39 39 GLY H H 7.756 . . 360 39 39 GLY HA2 H 4.105 . . 361 39 39 GLY HA3 H 4.062 . . 362 39 39 GLY C C 177.232 . . 363 39 39 GLY CA C 45.519 . . 364 39 39 GLY N N 104.011 . . 365 40 40 LEU H H 7.511 . . 366 40 40 LEU HA H 4.111 . . 367 40 40 LEU HB2 H 1.627 . . 368 40 40 LEU HB3 H 1.114 . . 369 40 40 LEU HG H 1.307 . . 370 40 40 LEU HD1 H 0.790 . . 371 40 40 LEU HD2 H 0.296 . . 372 40 40 LEU C C 178.203 . . 373 40 40 LEU CA C 56.123 . . 374 40 40 LEU CB C 40.764 . . 375 40 40 LEU CG C 26.147 . . 376 40 40 LEU CD1 C 22.130 . . 377 40 40 LEU CD2 C 24.145 . . 378 40 40 LEU N N 125.340 . . 379 41 41 LEU H H 7.692 . . 380 41 41 LEU HA H 4.139 . . 381 41 41 LEU HB2 H 1.512 . . 382 41 41 LEU HB3 H 1.620 . . 383 41 41 LEU HG H 1.500 . . 384 41 41 LEU HD1 H 0.840 . . 385 41 41 LEU HD2 H 0.237 . . 386 41 41 LEU C C 176.119 . . 387 41 41 LEU CA C 53.213 . . 388 41 41 LEU CB C 41.092 . . 389 41 41 LEU CG C 24.563 . . 390 41 41 LEU CD1 C 20.798 . . 391 41 41 LEU CD2 C 23.072 . . 392 41 41 LEU N N 117.234 . . 393 42 42 GLY H H 7.896 . . 394 42 42 GLY HA2 H 3.924 . . 395 42 42 GLY HA3 H 4.163 . . 396 42 42 GLY C C 173.775 . . 397 42 42 GLY CA C 44.409 . . 398 42 42 GLY N N 109.595 . . 399 43 43 LYS H H 8.104 . . 400 43 43 LYS HA H 4.737 . . 401 43 43 LYS HB2 H 1.411 . . 402 43 43 LYS HB3 H 1.622 . . 403 43 43 LYS HG2 H 1.239 . . 404 43 43 LYS HG3 H 1.581 . . 405 43 43 LYS HE2 H 2.696 . . 406 43 43 LYS C C 175.246 . . 407 43 43 LYS CA C 54.189 . . 408 43 43 LYS CB C 33.208 . . 409 43 43 LYS CG C 24.085 . . 410 43 43 LYS CE C 40.724 . . 411 43 43 LYS N N 119.965 . . 412 44 44 THR H H 8.958 . . 413 44 44 THR HA H 4.773 . . 414 44 44 THR HB H 4.407 . . 415 44 44 THR HG2 H 1.271 . . 416 44 44 THR C C 174.392 . . 417 44 44 THR CA C 58.348 . . 418 44 44 THR CB C 70.921 . . 419 44 44 THR CG2 C 20.051 . . 420 44 44 THR N N 114.199 . . 421 45 45 GLY H H 8.885 . . 422 45 45 GLY HA2 H 4.015 . . 423 45 45 GLY HA3 H 4.180 . . 424 45 45 GLY C C 175.330 . . 425 45 45 GLY CA C 45.315 . . 426 45 45 GLY N N 109.657 . . 427 46 46 ASP H H 9.318 . . 428 46 46 ASP HA H 4.561 . . 429 46 46 ASP HB2 H 2.843 . . 430 46 46 ASP HB3 H 2.925 . . 431 46 46 ASP C C 177.343 . . 432 46 46 ASP CA C 55.829 . . 433 46 46 ASP CB C 39.039 . . 434 46 46 ASP N N 128.403 . . 435 47 47 ASP H H 8.521 . . 436 47 47 ASP HA H 4.668 . . 437 47 47 ASP HB2 H 2.971 . . 438 47 47 ASP HB3 H 3.184 . . 439 47 47 ASP CA C 55.545 . . 440 47 47 ASP CB C 39.415 . . 441 47 47 ASP N N 121.367 . . 442 48 48 ALA H H 7.262 . . 443 48 48 ALA HA H 3.940 . . 444 48 48 ALA HB H 1.355 . . 445 48 48 ALA CA C 53.331 . . 446 48 48 ALA CB C 16.036 . . 447 48 48 ALA N N 123.210 . . 448 49 49 ARG H H 7.805 . . 449 49 49 ARG HA H 4.126 . . 450 49 49 ARG HB2 H 2.078 . . 451 49 49 ARG HB3 H 2.078 . . 452 49 49 ARG HG2 H 1.753 . . 453 49 49 ARG HG3 H 1.887 . . 454 49 49 ARG HD3 H 3.397 . . 455 49 49 ARG CA C 57.876 . . 456 49 49 ARG CB C 28.774 . . 457 49 49 ARG CG C 26.285 . . 458 49 49 ARG CD C 41.917 . . 459 49 49 ARG N N 120.088 . . 460 50 50 ALA H H 8.387 . . 461 50 50 ALA HA H 4.218 . . 462 50 50 ALA HB H 1.677 . . 463 50 50 ALA CA C 53.399 . . 464 50 50 ALA CB C 16.672 . . 465 50 50 ALA N N 121.061 . . 466 51 51 TYR H H 8.095 . . 467 51 51 TYR HA H 4.231 . . 468 51 51 TYR HB2 H 3.272 . . 469 51 51 TYR HB3 H 3.012 . . 470 51 51 TYR HD1 H 7.059 . . 471 51 51 TYR HD2 H 7.060 . . 472 51 51 TYR HE1 H 6.748 . . 473 51 51 TYR HE2 H 6.748 . . 474 51 51 TYR C C 178.335 . . 475 51 51 TYR CA C 60.493 . . 476 51 51 TYR CB C 37.094 . . 477 51 51 TYR CD1 C 129.412 . . 478 51 51 TYR CD2 C 129.372 . . 479 51 51 TYR CE1 C 115.397 . . 480 51 51 TYR CE2 C 115.525 . . 481 51 51 TYR N N 119.264 . . 482 52 52 ALA H H 8.651 . . 483 52 52 ALA HA H 3.899 . . 484 52 52 ALA HB H 1.728 . . 485 52 52 ALA C C 178.352 . . 486 52 52 ALA CA C 54.394 . . 487 52 52 ALA CB C 16.369 . . 488 52 52 ALA N N 124.002 . . 489 53 53 LEU H H 7.664 . . 490 53 53 LEU HA H 4.301 . . 491 53 53 LEU HB2 H 1.795 . . 492 53 53 LEU HB3 H 1.960 . . 493 53 53 LEU HG H 1.996 . . 494 53 53 LEU HD1 H 1.015 . . 495 53 53 LEU HD2 H 1.052 . . 496 53 53 LEU C C 177.452 . . 497 53 53 LEU CA C 55.412 . . 498 53 53 LEU CB C 40.510 . . 499 53 53 LEU CG C 25.450 . . 500 53 53 LEU CD1 C 21.716 . . 501 53 53 LEU CD2 C 23.588 . . 502 53 53 LEU N N 116.593 . . 503 54 54 THR H H 7.962 . . 504 54 54 THR HA H 4.401 . . 505 54 54 THR HB H 4.344 . . 506 54 54 THR HG2 H 1.446 . . 507 54 54 THR CA C 61.997 . . 508 54 54 THR CB C 67.988 . . 509 54 54 THR CG2 C 20.222 . . 510 54 54 THR N N 110.998 . . 511 55 55 VAL H H 7.217 . . 512 55 55 VAL HA H 3.869 . . 513 55 55 VAL HB H 2.324 . . 514 55 55 VAL HG1 H 1.044 . . 515 55 55 VAL HG2 H 0.867 . . 516 55 55 VAL CA C 62.373 . . 517 55 55 VAL CB C 29.037 . . 518 55 55 VAL CG1 C 21.296 . . 519 55 55 VAL CG2 C 21.164 . . 520 55 55 VAL N N 123.907 . . 521 56 56 VAL H H 7.474 . . 522 56 56 VAL HA H 4.300 . . 523 56 56 VAL HB H 2.347 . . 524 56 56 VAL HG1 H 1.089 . . 525 56 56 VAL HG2 H 1.046 . . 526 56 56 VAL CA C 55.363 . . 527 56 56 VAL CB C 32.466 . . 528 56 56 VAL CG1 C 19.173 . . 529 56 56 VAL CG2 C 21.282 . . 530 56 56 VAL N N 119.176 . . 531 57 57 THR H H 7.992 . . 532 57 57 THR HA H 4.509 . . 533 57 57 THR HB H 4.347 . . 534 57 57 THR HG2 H 1.285 . . 535 57 57 THR CA C 60.698 . . 536 57 57 THR CB C 68.177 . . 537 57 57 THR CG2 C 19.948 . . 538 57 57 THR N N 114.951 . . 539 58 58 SER H H 8.473 . . 540 58 58 SER HA H 4.554 . . 541 58 58 SER HB2 H 3.966 . . 542 58 58 SER HB3 H 4.024 . . 543 58 58 SER CA C 57.409 . . 544 58 58 SER CB C 62.399 . . 545 58 58 SER N N 119.820 . . 546 59 59 ASP H H 8.285 . . 547 59 59 ASP HA H 4.762 . . 548 59 59 ASP HB2 H 2.751 . . 549 59 59 ASP HB3 H 2.642 . . 550 59 59 ASP C C 175.459 . . 551 59 59 ASP CA C 52.469 . . 552 59 59 ASP CB C 39.455 . . 553 59 59 ASP N N 122.199 . . 554 60 60 PHE HA H 4.182 . . 555 60 60 PHE HB2 H 2.455 . . 556 60 60 PHE HB3 H 2.766 . . 557 60 60 PHE HD1 H 7.312 . . 558 60 60 PHE HD2 H 7.312 . . 559 60 60 PHE HE1 H 7.464 . . 560 60 60 PHE HE2 H 7.464 . . 561 60 60 PHE CA C 59.253 . . 562 60 60 PHE CB C 35.163 . . 563 60 60 PHE CD1 C 126.664 . . 564 60 60 PHE CD2 C 126.664 . . 565 60 60 PHE CE2 C 128.291 . . 566 63 63 PRO HA H 4.606 . . 567 63 63 PRO HB2 H 2.104 . . 568 63 63 PRO HB3 H 2.104 . . 569 63 63 PRO HG3 H 2.156 . . 570 63 63 PRO HD2 H 3.914 . . 571 63 63 PRO HD3 H 3.914 . . 572 63 63 PRO CA C 55.716 . . 573 63 63 PRO CB C 30.732 . . 574 63 63 PRO CG C 26.259 . . 575 63 63 PRO CD C 49.042 . . 576 64 64 GLY H H 8.706 . . 577 64 64 GLY HA2 H 4.237 . . 578 64 64 GLY HA3 H 4.237 . . 579 64 64 GLY CA C 44.280 . . 580 64 64 GLY N N 110.382 . . 581 65 65 ASP H H 8.661 . . 582 65 65 ASP HA H 4.663 . . 583 65 65 ASP HB2 H 2.876 . . 584 65 65 ASP HB3 H 2.876 . . 585 65 65 ASP CA C 55.765 . . 586 65 65 ASP CB C 39.579 . . 587 65 65 ASP N N 121.977 . . 588 66 66 GLU H H 8.643 . . 589 66 66 GLU HA H 4.437 . . 590 66 66 GLU HB2 H 2.250 . . 591 66 66 GLU HB3 H 2.250 . . 592 66 66 GLU HG2 H 2.599 . . 593 66 66 GLU HG3 H 2.599 . . 594 66 66 GLU CA C 57.520 . . 595 66 66 GLU CB C 27.598 . . 596 66 66 GLU CG C 34.205 . . 597 66 66 GLU N N 120.065 . . 598 67 67 ASP H H 8.272 . . 599 67 67 ASP HA H 4.609 . . 600 67 67 ASP HB2 H 2.977 . . 601 67 67 ASP CA C 55.601 . . 602 67 67 ASP CB C 39.106 . . 603 67 67 ASP N N 120.033 . . 604 68 68 VAL H H 8.045 . . 605 68 68 VAL HA H 3.817 . . 606 68 68 VAL HB H 2.225 . . 607 68 68 VAL HG1 H 1.098 . . 608 68 68 VAL HG2 H 1.011 . . 609 68 68 VAL CA C 65.715 . . 610 68 68 VAL CB C 30.705 . . 611 68 68 VAL CG1 C 21.299 . . 612 68 68 VAL CG2 C 20.168 . . 613 68 68 VAL N N 123.206 . . 614 69 69 PHE H H 8.488 . . 615 69 69 PHE HA H 4.158 . . 616 69 69 PHE HB2 H 3.270 . . 617 69 69 PHE HB3 H 3.270 . . 618 69 69 PHE HD1 H 7.319 . . 619 69 69 PHE HD2 H 7.319 . . 620 69 69 PHE CA C 61.013 . . 621 69 69 PHE CB C 37.455 . . 622 69 69 PHE CD1 C 129.407 . . 623 69 69 PHE CD2 C 129.410 . . 624 69 69 PHE CE2 C 126.664 . . 625 69 69 PHE N N 120.600 . . 626 70 70 ARG H H 8.611 . . 627 70 70 ARG HA H 3.755 . . 628 70 70 ARG HB2 H 2.184 . . 629 70 70 ARG HB3 H 2.024 . . 630 70 70 ARG HG2 H 1.916 . . 631 70 70 ARG C C 178.813 . . 632 70 70 ARG CA C 58.184 . . 633 70 70 ARG CB C 28.899 . . 634 70 70 ARG CG C 26.988 . . 635 70 70 ARG CD C 42.748 . . 636 70 70 ARG N N 117.820 . . 637 71 71 LYS H H 7.686 . . 638 71 71 LYS HA H 4.253 . . 639 71 71 LYS HB3 H 2.175 . . 640 71 71 LYS HD2 H 2.246 . . 641 71 71 LYS HD3 H 2.246 . . 642 71 71 LYS C C 177.020 . . 643 71 71 LYS CA C 58.490 . . 644 71 71 LYS CB C 31.216 . . 645 71 71 LYS CG C 23.998 . . 646 71 71 LYS CD C 27.156 . . 647 71 71 LYS N N 121.726 . . 648 72 72 LEU H H 8.215 . . 649 72 72 LEU HA H 4.051 . . 650 72 72 LEU HB2 H 2.113 . . 651 72 72 LEU HB3 H 1.430 . . 652 72 72 LEU HG H 1.133 . . 653 72 72 LEU HD1 H 1.159 . . 654 72 72 LEU HD2 H 1.129 . . 655 72 72 LEU C C 177.378 . . 656 72 72 LEU CA C 56.317 . . 657 72 72 LEU CB C 41.148 . . 658 72 72 LEU CG C 25.741 . . 659 72 72 LEU CD1 C 26.597 . . 660 72 72 LEU CD2 C 22.114 . . 661 72 72 LEU N N 119.355 . . 662 73 73 ALA H H 9.143 . . 663 73 73 ALA HA H 3.767 . . 664 73 73 ALA HB H 0.999 . . 665 73 73 ALA C C 179.644 . . 666 73 73 ALA CA C 53.263 . . 667 73 73 ALA CB C 15.930 . . 668 73 73 ALA N N 121.106 . . 669 74 74 ALA H H 7.403 . . 670 74 74 ALA HA H 4.384 . . 671 74 74 ALA HB H 1.678 . . 672 74 74 ALA C C 179.752 . . 673 74 74 ALA CA C 53.524 . . 674 74 74 ALA CB C 17.094 . . 675 74 74 ALA N N 119.383 . . 676 75 75 ASP H H 8.536 . . 677 75 75 ASP HA H 4.523 . . 678 75 75 ASP HB2 H 2.874 . . 679 75 75 ASP HB3 H 2.721 . . 680 75 75 ASP C C 177.704 . . 681 75 75 ASP CA C 55.312 . . 682 75 75 ASP CB C 38.326 . . 683 75 75 ASP N N 120.226 . . 684 76 76 LEU H H 8.612 . . 685 76 76 LEU HA H 4.392 . . 686 76 76 LEU HB2 H 2.041 . . 687 76 76 LEU HB3 H 1.704 . . 688 76 76 LEU HG H 1.773 . . 689 76 76 LEU HD1 H 0.671 . . 690 76 76 LEU HD2 H 0.714 . . 691 76 76 LEU C C 174.790 . . 692 76 76 LEU CA C 52.624 . . 693 76 76 LEU CB C 39.594 . . 694 76 76 LEU CG C 25.437 . . 695 76 76 LEU CD1 C 21.253 . . 696 76 76 LEU CD2 C 25.393 . . 697 76 76 LEU N N 115.468 . . 698 77 77 GLU H H 7.158 . . 699 77 77 GLU HA H 4.343 . . 700 77 77 GLU HB2 H 2.394 . . 701 77 77 GLU HB3 H 2.174 . . 702 77 77 GLU HG2 H 2.622 . . 703 77 77 GLU HG3 H 2.514 . . 704 77 77 GLU C C 176.953 . . 705 77 77 GLU CA C 57.345 . . 706 77 77 GLU CB C 27.555 . . 707 77 77 GLU CG C 33.573 . . 708 77 77 GLU N N 124.725 . . 709 78 78 GLY H H 9.392 . . 710 78 78 GLY HA2 H 4.476 . . 711 78 78 GLY HA3 H 3.873 . . 712 78 78 GLY C C 173.075 . . 713 78 78 GLY CA C 44.269 . . 714 78 78 GLY N N 118.105 . . 715 79 79 LYS H H 8.809 . . 716 79 79 LYS HA H 4.663 . . 717 79 79 LYS HB2 H 1.816 . . 718 79 79 LYS HB3 H 1.710 . . 719 79 79 LYS HG2 H 1.414 . . 720 79 79 LYS HG3 H 1.414 . . 721 79 79 LYS HD2 H 1.616 . . 722 79 79 LYS HD3 H 1.717 . . 723 79 79 LYS HE2 H 3.126 . . 724 79 79 LYS HE3 H 3.126 . . 725 79 79 LYS C C 175.050 . . 726 79 79 LYS CA C 54.683 . . 727 79 79 LYS CB C 33.435 . . 728 79 79 LYS CG C 23.608 . . 729 79 79 LYS CD C 27.240 . . 730 79 79 LYS CE C 41.060 . . 731 79 79 LYS N N 120.237 . . 732 80 80 ALA H H 8.169 . . 733 80 80 ALA HA H 4.893 . . 734 80 80 ALA HB H 1.498 . . 735 80 80 ALA C C 174.051 . . 736 80 80 ALA CA C 50.289 . . 737 80 80 ALA CB C 20.483 . . 738 80 80 ALA N N 121.135 . . 739 81 81 ASP H H 8.330 . . 740 81 81 ASP HA H 4.898 . . 741 81 81 ASP HB2 H 2.976 . . 742 81 81 ASP HB3 H 3.479 . . 743 81 81 ASP CA C 50.397 . . 744 81 81 ASP CB C 40.401 . . 745 81 81 ASP N N 121.569 . . 746 82 82 GLU H H 8.923 . . 747 82 82 GLU HA H 4.185 . . 748 82 82 GLU HB2 H 2.507 . . 749 82 82 GLU HB3 H 2.396 . . 750 82 82 GLU HG2 H 2.770 . . 751 82 82 GLU HG3 H 2.447 . . 752 82 82 GLU C C 177.350 . . 753 82 82 GLU CA C 59.676 . . 754 82 82 GLU CB C 27.893 . . 755 82 82 GLU CG C 35.224 . . 756 82 82 GLU N N 119.843 . . 757 83 83 GLU H H 8.832 . . 758 83 83 GLU HA H 4.177 . . 759 83 83 GLU HB2 H 2.184 . . 760 83 83 GLU HB3 H 2.270 . . 761 83 83 GLU HG2 H 2.238 . . 762 83 83 GLU HG3 H 2.238 . . 763 83 83 GLU C C 178.794 . . 764 83 83 GLU CA C 59.082 . . 765 83 83 GLU CB C 28.879 . . 766 83 83 GLU CG C 31.693 . . 767 83 83 GLU N N 119.348 . . 768 84 84 THR H H 8.576 . . 769 84 84 THR HA H 4.140 . . 770 84 84 THR HB H 4.692 . . 771 84 84 THR HG2 H 1.635 . . 772 84 84 THR C C 176.165 . . 773 84 84 THR CA C 65.721 . . 774 84 84 THR CB C 66.751 . . 775 84 84 THR CG2 C 19.493 . . 776 84 84 THR N N 119.892 . . 777 85 85 ILE H H 8.572 . . 778 85 85 ILE HA H 3.819 . . 779 85 85 ILE HB H 2.255 . . 780 85 85 ILE HG12 H 1.099 . . 781 85 85 ILE HG13 H 2.281 . . 782 85 85 ILE HG2 H 1.246 . . 783 85 85 ILE HD1 H 0.835 . . 784 85 85 ILE C C 174.809 . . 785 85 85 ILE CA C 64.891 . . 786 85 85 ILE CB C 37.797 . . 787 85 85 ILE CG1 C 28.391 . . 788 85 85 ILE CG2 C 17.933 . . 789 85 85 ILE CD1 C 12.639 . . 790 85 85 ILE N N 123.655 . . 791 86 86 ARG H H 9.092 . . 792 86 86 ARG HA H 4.186 . . 793 86 86 ARG HB2 H 1.720 . . 794 86 86 ARG HB3 H 1.934 . . 795 86 86 ARG HG2 H 1.966 . . 796 86 86 ARG HG3 H 1.966 . . 797 86 86 ARG HD2 H 3.093 . . 798 86 86 ARG HD3 H 3.093 . . 799 86 86 ARG CA C 58.766 . . 800 86 86 ARG CB C 28.165 . . 801 86 86 ARG CG C 27.286 . . 802 86 86 ARG CD C 41.541 . . 803 86 86 ARG N N 119.670 . . 804 87 87 ALA H H 8.242 . . 805 87 87 ALA HA H 4.307 . . 806 87 87 ALA HB H 1.664 . . 807 87 87 ALA CA C 53.558 . . 808 87 87 ALA CB C 16.382 . . 809 87 87 ALA N N 121.431 . . 810 88 88 LYS H H 8.182 . . 811 88 88 LYS HA H 4.011 . . 812 88 88 LYS HB2 H 1.322 . . 813 88 88 LYS HB3 H 1.398 . . 814 88 88 LYS HG2 H -0.426 . . 815 88 88 LYS HG3 H 0.361 . . 816 88 88 LYS HD2 H 1.134 . . 817 88 88 LYS HD3 H 1.134 . . 818 88 88 LYS CA C 55.172 . . 819 88 88 LYS CB C 29.078 . . 820 88 88 LYS CG C 20.680 . . 821 88 88 LYS CD C 25.702 . . 822 88 88 LYS N N 122.742 . . 823 89 89 MET H H 8.504 . . 824 89 89 MET HA H 3.854 . . 825 89 89 MET HB2 H 2.439 . . 826 89 89 MET HB3 H 2.507 . . 827 89 89 MET HG2 H 3.159 . . 828 89 89 MET HG3 H 3.159 . . 829 89 89 MET HE H 2.330 . . 830 89 89 MET CA C 59.175 . . 831 89 89 MET CB C 31.697 . . 832 89 89 MET CG C 31.695 . . 833 89 89 MET CE C 14.946 . . 834 89 89 MET N N 118.686 . . 835 90 90 VAL H H 7.573 . . 836 90 90 VAL HA H 3.853 . . 837 90 90 VAL HB H 2.316 . . 838 90 90 VAL HG1 H 1.240 . . 839 90 90 VAL HG2 H 1.127 . . 840 90 90 VAL C C 178.017 . . 841 90 90 VAL CA C 64.868 . . 842 90 90 VAL CB C 31.054 . . 843 90 90 VAL CG1 C 21.206 . . 844 90 90 VAL CG2 C 19.906 . . 845 90 90 VAL N N 120.987 . . 846 91 91 GLU H H 8.494 . . 847 91 91 GLU HA H 3.802 . . 848 91 91 GLU HB2 H 2.221 . . 849 91 91 GLU HB3 H 2.221 . . 850 91 91 GLU C C 177.612 . . 851 91 91 GLU CA C 58.414 . . 852 91 91 GLU CB C 30.606 . . 853 91 91 GLU CG C 34.892 . . 854 91 91 GLU N N 124.236 . . 855 92 92 LEU H H 8.833 . . 856 92 92 LEU HA H 4.336 . . 857 92 92 LEU HB2 H 1.566 . . 858 92 92 LEU HB3 H 1.854 . . 859 92 92 LEU HG H 1.833 . . 860 92 92 LEU HD1 H 0.800 . . 861 92 92 LEU HD2 H 0.997 . . 862 92 92 LEU C C 177.928 . . 863 92 92 LEU CA C 56.351 . . 864 92 92 LEU CB C 39.780 . . 865 92 92 LEU CG C 25.748 . . 866 92 92 LEU CD1 C 23.816 . . 867 92 92 LEU CD2 C 20.733 . . 868 92 92 LEU N N 114.818 . . 869 93 93 ARG H H 7.746 . . 870 93 93 ARG HA H 3.997 . . 871 93 93 ARG HB2 H 2.160 . . 872 93 93 ARG HB3 H 2.160 . . 873 93 93 ARG HD3 H 3.279 . . 874 93 93 ARG C C 176.350 . . 875 93 93 ARG CA C 58.848 . . 876 93 93 ARG CB C 28.592 . . 877 93 93 ARG CG C 27.164 . . 878 93 93 ARG CD C 41.984 . . 879 93 93 ARG N N 123.398 . . 880 94 94 ALA H H 7.322 . . 881 94 94 ALA HA H 4.261 . . 882 94 94 ALA HB H 1.732 . . 883 94 94 ALA C C 179.805 . . 884 94 94 ALA CA C 54.529 . . 885 94 94 ALA CB C 16.423 . . 886 94 94 ALA N N 122.480 . . 887 95 95 THR H H 8.275 . . 888 95 95 THR HA H 4.045 . . 889 95 95 THR HB H 4.149 . . 890 95 95 THR HG2 H 1.363 . . 891 95 95 THR C C 175.007 . . 892 95 95 THR CA C 64.868 . . 893 95 95 THR CB C 67.633 . . 894 95 95 THR CG2 C 20.691 . . 895 95 95 THR N N 116.936 . . 896 96 96 ALA H H 8.688 . . 897 96 96 ALA HA H 3.904 . . 898 96 96 ALA HB H 1.676 . . 899 96 96 ALA C C 178.184 . . 900 96 96 ALA CA C 54.098 . . 901 96 96 ALA CB C 18.118 . . 902 96 96 ALA N N 123.969 . . 903 97 97 ARG H H 8.073 . . 904 97 97 ARG HA H 3.857 . . 905 97 97 ARG HB2 H 2.013 . . 906 97 97 ARG HB3 H 1.938 . . 907 97 97 ARG HG2 H 1.754 . . 908 97 97 ARG C C 176.770 . . 909 97 97 ARG CA C 58.669 . . 910 97 97 ARG CB C 28.932 . . 911 97 97 ARG CG C 27.069 . . 912 97 97 ARG N N 117.393 . . 913 98 98 GLU H H 7.896 . . 914 98 98 GLU HA H 4.180 . . 915 98 98 GLU HB2 H 2.337 . . 916 98 98 GLU HB3 H 2.389 . . 917 98 98 GLU HG2 H 2.617 . . 918 98 98 GLU HG3 H 2.554 . . 919 98 98 GLU C C 178.865 . . 920 98 98 GLU CA C 57.867 . . 921 98 98 GLU CB C 27.704 . . 922 98 98 GLU CG C 34.262 . . 923 98 98 GLU N N 118.029 . . 924 99 99 GLN H H 8.320 . . 925 99 99 GLN HA H 4.185 . . 926 99 99 GLN HB2 H 2.318 . . 927 99 99 GLN HG2 H 2.580 . . 928 99 99 GLN HG3 H 3.009 . . 929 99 99 GLN HE21 H 6.556 . . 930 99 99 GLN HE22 H 7.598 . . 931 99 99 GLN C C 178.146 . . 932 99 99 GLN CA C 57.748 . . 933 99 99 GLN CB C 27.529 . . 934 99 99 GLN CG C 32.220 . . 935 99 99 GLN N N 119.735 . . 936 99 99 GLN NE2 N 109.480 . . 937 100 100 ILE H H 8.398 . . 938 100 100 ILE HA H 3.993 . . 939 100 100 ILE HB H 2.343 . . 940 100 100 ILE HG13 H 1.362 . . 941 100 100 ILE HG2 H 1.189 . . 942 100 100 ILE HD1 H 0.920 . . 943 100 100 ILE C C 178.315 . . 944 100 100 ILE CA C 60.935 . . 945 100 100 ILE CB C 34.935 . . 946 100 100 ILE CG1 C 26.929 . . 947 100 100 ILE CG2 C 17.766 . . 948 100 100 ILE CD1 C 9.438 . . 949 100 100 ILE N N 119.676 . . 950 101 101 ILE H H 8.350 . . 951 101 101 ILE HA H 4.027 . . 952 101 101 ILE HB H 2.123 . . 953 101 101 ILE HG12 H 1.733 . . 954 101 101 ILE HG13 H 1.447 . . 955 101 101 ILE HG2 H 1.033 . . 956 101 101 ILE HD1 H 0.890 . . 957 101 101 ILE C C 177.006 . . 958 101 101 ILE CA C 62.382 . . 959 101 101 ILE CB C 36.195 . . 960 101 101 ILE CG1 C 27.609 . . 961 101 101 ILE CG2 C 16.183 . . 962 101 101 ILE CD1 C 11.521 . . 963 101 101 ILE N N 120.600 . . 964 102 102 SER H H 7.896 . . 965 102 102 SER HA H 4.589 . . 966 102 102 SER HB2 H 4.253 . . 967 102 102 SER HB3 H 4.186 . . 968 102 102 SER C C 173.845 . . 969 102 102 SER CA C 58.735 . . 970 102 102 SER CB C 62.254 . . 971 102 102 SER N N 116.172 . . 972 103 103 GLU H H 7.780 . . 973 103 103 GLU HA H 4.473 . . 974 103 103 GLU HB2 H 2.357 . . 975 103 103 GLU HB3 H 2.171 . . 976 103 103 GLU HG2 H 2.463 . . 977 103 103 GLU HG3 H 2.712 . . 978 103 103 GLU C C 175.095 . . 979 103 103 GLU CA C 55.006 . . 980 103 103 GLU CB C 28.770 . . 981 103 103 GLU CG C 34.702 . . 982 103 103 GLU N N 122.642 . . 983 104 104 ILE H H 7.508 . . 984 104 104 ILE HA H 4.119 . . 985 104 104 ILE HB H 2.009 . . 986 104 104 ILE HG13 H 1.812 . . 987 104 104 ILE HG2 H 1.082 . . 988 104 104 ILE HD1 H 1.031 . . 989 104 104 ILE CA C 62.594 . . 990 104 104 ILE CB C 37.695 . . 991 104 104 ILE CG1 C 26.009 . . 992 104 104 ILE CG2 C 16.370 . . 993 104 104 ILE CD1 C 12.850 . . 994 104 104 ILE N N 125.992 . . stop_ save_