data_16780 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 15N, 13C resonance assignments for CobR ; _BMRB_accession_number 16780 _BMRB_flat_file_name bmr16780.str _Entry_type original _Submission_date 2010-03-19 _Accession_date 2010-03-19 _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 Lawrence Andrew D. . 2 Taylor Samantha L. . 3 Howard Mark J. . 4 Warren Martin J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 268 "13C chemical shifts" 467 "15N chemical shifts" 158 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2019-10-30 update BMRB 'complete entry, etc.' 2014-03-04 original author 'original release' stop_ _Original_release_date 2010-03-19 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Biophysical characterisation of CobR ; _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 Lawrence Andrew D. . 2 Taylor Samantha L. . 3 Scott Alan F. . 4 Pickersgill Richard W. . 5 Howard Mark J. . 6 Warren Martin J. . 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 CobR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label CobR $CobR FAD $FAD 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_CobR _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common CobR _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 173 _Mol_residue_sequence ; MQTVNNIISSVSTVESKAYR DAMSHYAGAVQIVTTAGAAG RRGLTLTAACSVSDNPPTIL ICLQKIHEENRIFIENGVFA INTLAGPHQQLADAFSGRIG LTQDERFELAAWEILATGAP VLKGALAAFDCRVVSVQDHS THHVLFGEVVGLSSHAEEEA LIYLNRRYHKLEL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLN 3 THR 4 VAL 5 ASN 6 ASN 7 ILE 8 ILE 9 SER 10 SER 11 VAL 12 SER 13 THR 14 VAL 15 GLU 16 SER 17 LYS 18 ALA 19 TYR 20 ARG 21 ASP 22 ALA 23 MET 24 SER 25 HIS 26 TYR 27 ALA 28 GLY 29 ALA 30 VAL 31 GLN 32 ILE 33 VAL 34 THR 35 THR 36 ALA 37 GLY 38 ALA 39 ALA 40 GLY 41 ARG 42 ARG 43 GLY 44 LEU 45 THR 46 LEU 47 THR 48 ALA 49 ALA 50 CYS 51 SER 52 VAL 53 SER 54 ASP 55 ASN 56 PRO 57 PRO 58 THR 59 ILE 60 LEU 61 ILE 62 CYS 63 LEU 64 GLN 65 LYS 66 ILE 67 HIS 68 GLU 69 GLU 70 ASN 71 ARG 72 ILE 73 PHE 74 ILE 75 GLU 76 ASN 77 GLY 78 VAL 79 PHE 80 ALA 81 ILE 82 ASN 83 THR 84 LEU 85 ALA 86 GLY 87 PRO 88 HIS 89 GLN 90 GLN 91 LEU 92 ALA 93 ASP 94 ALA 95 PHE 96 SER 97 GLY 98 ARG 99 ILE 100 GLY 101 LEU 102 THR 103 GLN 104 ASP 105 GLU 106 ARG 107 PHE 108 GLU 109 LEU 110 ALA 111 ALA 112 TRP 113 GLU 114 ILE 115 LEU 116 ALA 117 THR 118 GLY 119 ALA 120 PRO 121 VAL 122 LEU 123 LYS 124 GLY 125 ALA 126 LEU 127 ALA 128 ALA 129 PHE 130 ASP 131 CYS 132 ARG 133 VAL 134 VAL 135 SER 136 VAL 137 GLN 138 ASP 139 HIS 140 SER 141 THR 142 HIS 143 HIS 144 VAL 145 LEU 146 PHE 147 GLY 148 GLU 149 VAL 150 VAL 151 GLY 152 LEU 153 SER 154 SER 155 HIS 156 ALA 157 GLU 158 GLU 159 GLU 160 ALA 161 LEU 162 ILE 163 TYR 164 LEU 165 ASN 166 ARG 167 ARG 168 TYR 169 HIS 170 LYS 171 LEU 172 GLU 173 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q8YHT7 '4-hydroxyphenylacetate 3-monooxygenase' . . . . . stop_ save_ ############# # Ligands # ############# save_FAD _Saveframe_category ligand _Mol_type non-polymer _Name_common "FAD (FLAVIN-ADENINE DINUCLEOTIDE)" _BMRB_code . _PDB_code FAD _Molecular_mass 785.550 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Dec 2 13:11:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons PA PA P . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? O5B O5B O . 0 . ? C5B C5B C . 0 . ? C4B C4B C . 0 . ? O4B O4B O . 0 . ? C3B C3B C . 0 . ? O3B O3B O . 0 . ? C2B C2B C . 0 . ? O2B O2B O . 0 . ? C1B C1B C . 0 . ? N9A N9A N . 0 . ? C8A C8A C . 0 . ? N7A N7A N . 0 . ? C5A C5A C . 0 . ? C6A C6A C . 0 . ? N6A N6A N . 0 . ? N1A N1A N . 0 . ? C2A C2A C . 0 . ? N3A N3A N . 0 . ? C4A C4A C . 0 . ? N1 N1 N . 0 . ? C2 C2 C . 0 . ? O2 O2 O . 0 . ? N3 N3 N . 0 . ? C4 C4 C . 0 . ? O4 O4 O . 0 . ? C4X C4X C . 0 . ? N5 N5 N . 0 . ? C5X C5X C . 0 . ? C6 C6 C . 0 . ? C7 C7 C . 0 . ? C7M C7M C . 0 . ? C8 C8 C . 0 . ? C8M C8M C . 0 . ? C9 C9 C . 0 . ? C9A C9A C . 0 . ? N10 N10 N . 0 . ? C10 C10 C . 0 . ? C1' C1' C . 0 . ? C2' C2' C . 0 . ? O2' O2' O . 0 . ? C3' C3' C . 0 . ? O3' O3' O . 0 . ? C4' C4' C . 0 . ? O4' O4' O . 0 . ? C5' C5' C . 0 . ? O5' O5' O . 0 . ? P P P . 0 . ? O1P O1P O . 0 . ? O2P O2P O . 0 . ? O3P O3P O . 0 . ? HOA2 HOA2 H . 0 . ? H51A H51A H . 0 . ? H52A H52A H . 0 . ? H4B H4B H . 0 . ? H3B H3B H . 0 . ? HO3A HO3A H . 0 . ? H2B H2B H . 0 . ? HO2A HO2A H . 0 . ? H1B H1B H . 0 . ? H8A H8A H . 0 . ? H61A H61A H . 0 . ? H62A H62A H . 0 . ? H2A H2A H . 0 . ? HN3 HN3 H . 0 . ? H6 H6 H . 0 . ? HM71 HM71 H . 0 . ? HM72 HM72 H . 0 . ? HM73 HM73 H . 0 . ? HM81 HM81 H . 0 . ? HM82 HM82 H . 0 . ? HM83 HM83 H . 0 . ? H9 H9 H . 0 . ? H1'1 H1'1 H . 0 . ? H1'2 H1'2 H . 0 . ? H2' H2' H . 0 . ? HO2' HO2' H . 0 . ? H3' H3' H . 0 . ? HO3' HO3' H . 0 . ? H4' H4' H . 0 . ? HO4' HO4' H . 0 . ? H5'1 H5'1 H . 0 . ? H5'2 H5'2 H . 0 . ? HOP2 HOP2 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 PA O1A ? ? SING PA O2A ? ? SING PA O5B ? ? SING PA O3P ? ? SING O2A HOA2 ? ? SING O5B C5B ? ? SING C5B C4B ? ? SING C5B H51A ? ? SING C5B H52A ? ? SING C4B O4B ? ? SING C4B C3B ? ? SING C4B H4B ? ? SING O4B C1B ? ? SING C3B O3B ? ? SING C3B C2B ? ? SING C3B H3B ? ? SING O3B HO3A ? ? SING C2B O2B ? ? SING C2B C1B ? ? SING C2B H2B ? ? SING O2B HO2A ? ? SING C1B N9A ? ? SING C1B H1B ? ? SING N9A C8A ? ? SING N9A C4A ? ? DOUB C8A N7A ? ? SING C8A H8A ? ? SING N7A C5A ? ? SING C5A C6A ? ? DOUB C5A C4A ? ? SING C6A N6A ? ? DOUB C6A N1A ? ? SING N6A H61A ? ? SING N6A H62A ? ? SING N1A C2A ? ? DOUB C2A N3A ? ? SING C2A H2A ? ? SING N3A C4A ? ? SING N1 C2 ? ? DOUB N1 C10 ? ? DOUB C2 O2 ? ? SING C2 N3 ? ? SING N3 C4 ? ? SING N3 HN3 ? ? DOUB C4 O4 ? ? SING C4 C4X ? ? DOUB C4X N5 ? ? SING C4X C10 ? ? SING N5 C5X ? ? DOUB C5X C6 ? ? SING C5X C9A ? ? SING C6 C7 ? ? SING C6 H6 ? ? SING C7 C7M ? ? DOUB C7 C8 ? ? SING C7M HM71 ? ? SING C7M HM72 ? ? SING C7M HM73 ? ? SING C8 C8M ? ? SING C8 C9 ? ? SING C8M HM81 ? ? SING C8M HM82 ? ? SING C8M HM83 ? ? DOUB C9 C9A ? ? SING C9 H9 ? ? SING C9A N10 ? ? SING N10 C10 ? ? SING N10 C1' ? ? SING C1' C2' ? ? SING C1' H1'1 ? ? SING C1' H1'2 ? ? SING C2' O2' ? ? SING C2' C3' ? ? SING C2' H2' ? ? SING O2' HO2' ? ? SING C3' O3' ? ? SING C3' C4' ? ? SING C3' H3' ? ? SING O3' HO3' ? ? SING C4' O4' ? ? SING C4' C5' ? ? SING C4' H4' ? ? SING O4' HO4' ? ? SING C5' O5' ? ? SING C5' H5'1 ? ? SING C5' H5'2 ? ? SING O5' P ? ? DOUB P O1P ? ? SING P O2P ? ? SING P O3P ? ? SING O2P HOP2 ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Gene_mnemonic $CobR 'Brucella melitensis' 29459 Bacteria . Brucella melitensis Bmei0709 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 $CobR 'recombinant technology' . Escherichia coli . pET-14b 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 $CobR 1 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 100 mM 'natural abundance' $FAD 1.2 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version . loop_ _Vendor _Address _Electronic_address Varian . . 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_Analysis _Saveframe_category software _Name Analysis _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _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_HNCACB_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _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' 100 . mM pH 6.5 . pH pressure 1 . atm temperature 333 . 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 CBCA(CO)NH' '3D HNCO' '3D HNCACB' 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 CobR _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 2 2 GLN C C 175.93265 0 1 2 3 3 THR H H 7.95281 0.00432 1 3 3 3 THR C C 174.40301 0 1 4 3 3 THR CA C 61.75094 0 1 5 3 3 THR CB C 69.78416 0.06166 1 6 3 3 THR N N 115.48575 0.04851 1 7 4 4 VAL H H 7.89329 0.00914 1 8 4 4 VAL HA H 4.64390 0 1 9 4 4 VAL C C 174.90155 0 1 10 4 4 VAL CA C 62.24386 0.05539 1 11 4 4 VAL CB C 32.94473 0.00725 1 12 4 4 VAL N N 121.58031 0.01941 1 13 5 5 ASN H H 7.76616 0.00671 1 14 5 5 ASN CA C 54.86545 0 1 15 5 5 ASN CB C 40.80533 0 1 16 5 5 ASN N N 127.12711 0.00702 1 17 6 6 ASN H H 6.54108 0.00326 1 18 6 6 ASN C C 175.13614 0 1 19 6 6 ASN CA C 53.63949 0.04252 1 20 6 6 ASN CB C 39.05886 0.00140 1 21 6 6 ASN N N 111.19602 0.09355 1 22 7 7 ILE H H 7.86991 0.00610 1 23 7 7 ILE C C 176.69296 0 1 24 7 7 ILE CA C 61.52847 0.05115 1 25 7 7 ILE CB C 38.88493 0 1 26 7 7 ILE N N 120.47170 0.05046 1 27 8 8 ILE H H 8.00503 0.00509 1 28 8 8 ILE CA C 61.14003 0 1 29 8 8 ILE CB C 38.80747 0 1 30 8 8 ILE N N 123.82744 0.03305 1 31 9 9 SER H H 8.02244 0.00415 1 32 9 9 SER N N 118.38249 0.00683 1 33 10 10 SER H H 7.99014 0.00196 1 34 10 10 SER C C 172.30432 0 1 35 10 10 SER CA C 58.35405 0.03242 1 36 10 10 SER CB C 64.08675 0.08107 1 37 10 10 SER N N 116.42093 0.00141 1 38 11 11 VAL H H 7.64476 0.02942 1 39 11 11 VAL C C 175.63383 0 1 40 11 11 VAL CA C 61.84504 0.09416 1 41 11 11 VAL CB C 32.89523 0.02382 1 42 11 11 VAL N N 119.62483 0.02767 1 43 12 12 SER H H 8.15542 0.00747 1 44 12 12 SER C C 174.36234 0 1 45 12 12 SER CA C 57.87578 0.03454 1 46 12 12 SER CB C 64.15657 0.05833 1 47 12 12 SER N N 118.89601 0.00592 1 48 13 13 THR H H 7.73832 0.00634 1 49 13 13 THR CA C 61.47383 0 1 50 13 13 THR CB C 70.23425 0 1 51 13 13 THR N N 112.75673 0.02877 1 52 14 14 VAL CB C 38.31531 0 1 53 16 16 SER C C 176.14336 0 1 54 16 16 SER CB C 63.53583 0 1 55 17 17 LYS H H 8.42621 0.00703 1 56 17 17 LYS C C 177.99610 0 1 57 17 17 LYS CA C 60.00241 0.02071 1 58 17 17 LYS CB C 31.71487 0.04057 1 59 17 17 LYS N N 120.11276 0.03782 1 60 18 18 ALA H H 6.87331 0.00600 1 61 18 18 ALA HA H 4.03065 0 1 62 18 18 ALA C C 180.34124 0 1 63 18 18 ALA CA C 54.80078 0.01622 1 64 18 18 ALA CB C 18.12779 0.05996 1 65 18 18 ALA N N 121.09287 0.03173 1 66 19 19 TYR H H 7.91289 0.00670 1 67 19 19 TYR HA H 4.11461 0 1 68 19 19 TYR CA C 61.18065 0 1 69 19 19 TYR CB C 38.31531 0 1 70 19 19 TYR N N 118.81394 0.02823 1 71 20 20 ARG C C 178.44397 0 1 72 20 20 ARG CA C 60.76037 0 1 73 20 20 ARG CB C 29.60760 3.33136e-04 1 74 21 21 ASP H H 8.14963 0.00772 1 75 21 21 ASP C C 180.32535 0 1 76 21 21 ASP CA C 58.01245 0.07229 1 77 21 21 ASP CB C 39.69352 0.09361 1 78 21 21 ASP N N 118.37321 0.03788 1 79 22 22 ALA H H 7.79525 0.00944 1 80 22 22 ALA HA H 3.85309 0 1 81 22 22 ALA CA C 55.92359 0.00676 1 82 22 22 ALA CB C 18.92096 0.16518 1 83 22 22 ALA N N 125.76279 0.03597 1 84 23 23 MET H H 8.63531 0.00871 1 85 23 23 MET C C 179.79727 0 1 86 23 23 MET CA C 56.84778 0.09824 1 87 23 23 MET CB C 31.30251 0.03606 1 88 23 23 MET N N 119.05396 0.01815 1 89 24 24 SER H H 7.99929 0.00692 1 90 24 24 SER HA H 5.09174 0 1 91 24 24 SER C C 176.71549 0 1 92 24 24 SER CA C 61.02177 0 1 93 24 24 SER CB C 63.17730 0.01323 1 94 24 24 SER N N 117.23338 0.12103 1 95 25 25 HIS H H 8.10746 0.00950 1 96 25 25 HIS C C 171.02227 0 1 97 25 25 HIS CA C 54.15798 0.06947 1 98 25 25 HIS CB C 28.95397 0.09556 1 99 25 25 HIS N N 119.07038 0.07812 1 100 26 26 TYR H H 7.84354 0.01834 1 101 26 26 TYR HA H 4.64078 0 1 102 26 26 TYR C C 174.62950 0 1 103 26 26 TYR CA C 55.60402 0.06548 1 104 26 26 TYR CB C 41.00106 0.00952 1 105 26 26 TYR N N 125.20910 0.09558 1 106 27 27 ALA H H 9.29881 0.00713 1 107 27 27 ALA C C 176.21696 0 1 108 27 27 ALA CA C 52.42412 0.03640 1 109 27 27 ALA CB C 20.70568 0.09313 1 110 27 27 ALA N N 129.89029 0.07301 1 111 28 28 GLY H H 8.54635 0.01127 1 112 28 28 GLY C C 173.07684 0 1 113 28 28 GLY CA C 44.94352 0.05460 1 114 28 28 GLY N N 105.06318 0.04301 1 115 29 29 ALA H H 9.59062 0.02281 1 116 29 29 ALA C C 177.39160 0 1 117 29 29 ALA CA C 52.85272 0.04327 1 118 29 29 ALA CB C 18.18024 0.09909 1 119 29 29 ALA N N 129.73063 0.08763 1 120 30 30 VAL H H 7.97555 0.00837 1 121 30 30 VAL HA H 3.59369 0 1 122 30 30 VAL C C 172.56972 0 1 123 30 30 VAL CA C 64.70724 0.02936 1 124 30 30 VAL CB C 31.55010 0 1 125 30 30 VAL N N 124.65530 0.02831 1 126 31 31 GLN H H 8.04013 0.00961 1 127 31 31 GLN HA H 5.43567 0 1 128 31 31 GLN C C 178.07882 0 1 129 31 31 GLN CA C 50.86657 0.08415 1 130 31 31 GLN CB C 30.94692 0 1 131 31 31 GLN N N 122.79696 0.04601 1 132 32 32 ILE H H 8.88654 0.00843 1 133 32 32 ILE HA H 4.48404 0 1 134 32 32 ILE C C 177.47333 0 1 135 32 32 ILE CA C 61.43646 0.00826 1 136 32 32 ILE CB C 40.79722 0 1 137 32 32 ILE N N 119.03875 0.01997 1 138 33 33 VAL H H 8.96867 0.01113 1 139 33 33 VAL HA H 5.75348 0 1 140 33 33 VAL C C 175.15418 0 1 141 33 33 VAL CA C 58.97066 0.07806 1 142 33 33 VAL CB C 33.24532 0.03629 1 143 33 33 VAL N N 130.16959 0.01064 1 144 34 34 THR H H 9.52451 0.00828 1 145 34 34 THR HA H 5.84212 0 1 146 34 34 THR C C 174.04119 0 1 147 34 34 THR CA C 59.44050 0 1 148 34 34 THR CB C 72.09063 0 1 149 34 34 THR N N 115.65006 0.04255 1 150 35 35 THR H H 8.27737 0.01273 1 151 35 35 THR C C 170.50623 0 1 152 35 35 THR CA C 61.47589 0.04287 1 153 35 35 THR CB C 68.92701 0.01422 1 154 35 35 THR N N 111.55888 0.03353 1 155 36 36 ALA H H 6.89756 0.00650 1 156 36 36 ALA HA H 4.62928 0 1 157 36 36 ALA C C 175.14708 0 1 158 36 36 ALA CA C 51.91689 0.05247 1 159 36 36 ALA CB C 21.48698 0.13933 1 160 36 36 ALA N N 123.32573 0.03675 1 161 37 37 GLY H H 7.10280 0.00518 1 162 37 37 GLY HA2 H 4.08263 0 1 163 37 37 GLY HA3 H 4.08263 0 1 164 37 37 GLY C C 171.31480 0 1 165 37 37 GLY CA C 44.42520 0 1 166 37 37 GLY N N 105.74239 0.03029 1 167 38 38 ALA H H 8.71261 0.00464 1 168 38 38 ALA C C 178.52911 0 1 169 38 38 ALA CA C 55.00043 0.07735 1 170 38 38 ALA CB C 18.09033 0 1 171 38 38 ALA N N 124.61318 0.15645 1 172 39 39 ALA H H 8.54280 0.00950 1 173 39 39 ALA C C 176.69980 0 1 174 39 39 ALA CA C 52.07540 0.09899 1 175 39 39 ALA CB C 19.62003 0.14909 1 176 39 39 ALA N N 117.14797 0.04152 1 177 40 40 GLY H H 7.36760 0.00727 1 178 40 40 GLY HA2 H 4.34776 0 2 179 40 40 GLY HA3 H 4.34776 0 2 180 40 40 GLY C C 171.52366 0 1 181 40 40 GLY CA C 43.32250 0.02902 1 182 40 40 GLY N N 105.31473 0.02439 1 183 41 41 ARG H H 7.88288 0.00590 1 184 41 41 ARG HA H 4.93163 0 1 185 41 41 ARG C C 175.15531 0 1 186 41 41 ARG CA C 54.18972 0.04813 1 187 41 41 ARG CB C 32.07360 0.05910 1 188 41 41 ARG N N 118.25224 0.03755 1 189 42 42 ARG H H 7.51640 0.00449 1 190 42 42 ARG HA H 4.84988 0 1 191 42 42 ARG C C 173.73507 0 1 192 42 42 ARG CA C 54.77846 0.06520 1 193 42 42 ARG CB C 33.74030 0.06844 1 194 42 42 ARG N N 125.81692 0.04494 1 195 43 43 GLY H H 9.46124 0.00476 1 196 43 43 GLY C C 172.20915 0 1 197 43 43 GLY CA C 45.30032 0.11239 1 198 43 43 GLY N N 112.36407 0.02432 1 199 44 44 LEU H H 8.61799 0.01476 1 200 44 44 LEU C C 174.12119 0 1 201 44 44 LEU CA C 55.85010 0.03863 1 202 44 44 LEU CB C 44.39297 0.10825 1 203 44 44 LEU N N 115.47582 0.14332 1 204 45 45 THR H H 7.13334 0.01067 1 205 45 45 THR C C 173.13222 0 1 206 45 45 THR CA C 62.64291 0.03984 1 207 45 45 THR CB C 67.78914 0 1 208 45 45 THR N N 121.79113 0.04075 1 209 46 46 LEU H H 8.80288 0.01104 1 210 46 46 LEU HA H 5.21318 0 1 211 46 46 LEU C C 174.64795 0 1 212 46 46 LEU CA C 54.94376 0.03339 1 213 46 46 LEU CB C 47.10709 0.05120 1 214 46 46 LEU N N 130.18910 0.04101 1 215 47 47 THR H H 7.55126 0.01749 1 216 47 47 THR HA H 4.65428 0 1 217 47 47 THR C C 175.45064 0 1 218 47 47 THR CA C 61.78514 0.07448 1 219 47 47 THR CB C 70.30799 0 1 220 47 47 THR N N 110.67121 0.04645 1 221 48 48 ALA H H 7.65971 0.02185 1 222 48 48 ALA C C 172.56332 0 1 223 48 48 ALA CA C 52.75073 0.02888 1 224 48 48 ALA CB C 16.75690 0.06540 1 225 48 48 ALA N N 129.18739 0.11871 1 226 49 49 ALA H H 7.64313 0.01003 1 227 49 49 ALA HA H 5.04214 0 1 228 49 49 ALA C C 176.48362 0 1 229 49 49 ALA CA C 50.52780 0.02659 1 230 49 49 ALA CB C 23.71977 0.05617 1 231 49 49 ALA N N 126.20000 0.05632 1 232 50 50 CYS H H 7.82429 0.01587 1 233 50 50 CYS C C 172.29201 0 1 234 50 50 CYS CA C 57.28317 0.04161 1 235 50 50 CYS CB C 30.34546 0.07549 1 236 50 50 CYS N N 111.79678 0.07983 1 237 51 51 SER H H 8.63471 0.01011 1 238 51 51 SER HA H 5.22400 0 1 239 51 51 SER C C 174.61708 0 1 240 51 51 SER CA C 58.14128 0.04406 1 241 51 51 SER CB C 62.31975 0 1 242 51 51 SER N N 115.63247 0.02874 1 243 52 52 VAL H H 8.86811 0.01762 1 244 52 52 VAL HA H 3.96577 0 1 245 52 52 VAL C C 176.68570 0 1 246 52 52 VAL CA C 63.12432 0.03468 1 247 52 52 VAL CB C 33.21316 0 1 248 52 52 VAL N N 129.12164 0.03245 1 249 53 53 SER H H 7.32799 0.01532 1 250 53 53 SER HA H 4.20075 0 1 251 53 53 SER C C 172.29582 0 1 252 53 53 SER CA C 56.25402 1.53288e-04 1 253 53 53 SER CB C 65.29737 0.05642 1 254 53 53 SER N N 106.09546 0.08732 1 255 54 54 ASP H H 7.65558 0.01315 1 256 54 54 ASP HA H 4.17726 0 1 257 54 54 ASP C C 175.62419 0 1 258 54 54 ASP CA C 52.23490 0.00613 1 259 54 54 ASP CB C 41.04324 0 1 260 54 54 ASP N N 120.15504 0.05867 1 261 55 55 ASN H H 8.50658 0.00804 1 262 55 55 ASN HA H 4.62602 0 1 263 55 55 ASN CA C 51.73720 0 1 264 55 55 ASN CB C 38.81711 0 1 265 55 55 ASN N N 117.76785 0.03501 1 266 57 57 PRO C C 179.80890 0 1 267 57 57 PRO CA C 63.76458 0 1 268 57 57 PRO CB C 30.38460 0.06597 1 269 58 58 THR H H 8.39679 0.01732 1 270 58 58 THR HA H 4.61201 0 1 271 58 58 THR C C 173.13198 0 1 272 58 58 THR CA C 61.94696 0 1 273 58 58 THR CB C 73.45353 0 1 274 58 58 THR N N 123.91886 0.06529 1 275 59 59 ILE CA C 59.61677 0 1 276 59 59 ILE CB C 42.98045 0.02812 1 277 60 60 LEU H H 8.31984 0.01593 1 278 60 60 LEU C C 175.40615 0 1 279 60 60 LEU CA C 52.41914 0.05704 1 280 60 60 LEU CB C 44.74686 0.07877 1 281 60 60 LEU N N 125.52659 0.19084 1 282 61 61 ILE H H 8.06810 0.01097 1 283 61 61 ILE HA H 5.07746 0 1 284 61 61 ILE C C 174.92598 0 1 285 61 61 ILE CA C 59.01153 0.06090 1 286 61 61 ILE CB C 42.50512 0.08435 1 287 61 61 ILE N N 110.41016 0.08812 1 288 62 62 CYS H H 7.71184 0.01266 1 289 62 62 CYS HA H 5.52674 0 1 290 62 62 CYS C C 174.89130 0 1 291 62 62 CYS CA C 56.51619 0.06985 1 292 62 62 CYS CB C 29.11296 0.06308 1 293 62 62 CYS N N 117.84442 0.02828 1 294 63 63 LEU H H 9.19551 0.00973 1 295 63 63 LEU HA H 5.21741 0 1 296 63 63 LEU C C 176.92459 0 1 297 63 63 LEU CA C 52.25792 0.05510 1 298 63 63 LEU CB C 46.09124 0.04192 1 299 63 63 LEU N N 123.24943 0.03696 1 300 64 64 GLN H H 8.41657 0.01490 1 301 64 64 GLN C C 177.95712 0 1 302 64 64 GLN CA C 57.70245 0.08561 1 303 64 64 GLN CB C 28.68748 0 1 304 64 64 GLN N N 122.89798 0.01125 1 305 65 65 LYS H H 8.68200 0.00870 1 306 65 65 LYS C C 178.82452 0 1 307 65 65 LYS CA C 58.38610 0.15049 1 308 65 65 LYS CB C 32.54199 0.03687 1 309 65 65 LYS N N 123.19549 0.02000 1 310 66 66 ILE H H 7.85238 0.00404 1 311 66 66 ILE C C 175.39438 0 1 312 66 66 ILE CA C 62.68809 0.07948 1 313 66 66 ILE CB C 38.25889 0.01936 1 314 66 66 ILE N N 114.17327 0.04950 1 315 67 67 HIS H H 6.13690 0.01399 1 316 67 67 HIS HA H 4.87427 0 1 317 67 67 HIS CA C 54.67903 0 1 318 67 67 HIS N N 117.90155 0.23113 1 319 70 70 ASN C C 175.92711 0 1 320 71 71 ARG H H 8.09713 0.01114 1 321 71 71 ARG HA H 3.84906 0 1 322 71 71 ARG C C 177.73154 0 1 323 71 71 ARG CA C 59.02386 0.09162 1 324 71 71 ARG CB C 29.62860 0.09777 1 325 71 71 ARG N N 119.96678 0.08051 1 326 72 72 ILE H H 7.93342 0.00947 1 327 72 72 ILE HA H 3.39446 0 1 328 72 72 ILE C C 177.49410 0 1 329 72 72 ILE CA C 65.75299 0.05523 1 330 72 72 ILE CB C 38.62330 0.04859 1 331 72 72 ILE N N 120.30701 0.01310 1 332 73 73 PHE H H 7.26646 0.00734 1 333 73 73 PHE HA H 3.93383 0 1 334 73 73 PHE C C 176.97241 0 1 335 73 73 PHE CA C 62.46555 0.04714 1 336 73 73 PHE CB C 40.24310 0.02761 1 337 73 73 PHE N N 115.32347 0.02057 1 338 74 74 ILE H H 6.54567 0.00922 1 339 74 74 ILE HA H 3.35563 0 1 340 74 74 ILE C C 178.26966 0 1 341 74 74 ILE CA C 64.98983 0.05002 1 342 74 74 ILE CB C 38.90747 0.08794 1 343 74 74 ILE N N 116.30604 0.03691 1 344 75 75 GLU H H 7.91736 0.00648 1 345 75 75 GLU HA H 3.85777 0 1 346 75 75 GLU C C 179.04040 0 1 347 75 75 GLU CA C 58.95628 0.03475 1 348 75 75 GLU CB C 29.94933 0.04155 1 349 75 75 GLU N N 118.20997 0.04865 1 350 76 76 ASN H H 8.20728 0.00944 1 351 76 76 ASN HA H 4.58057 0 1 352 76 76 ASN C C 178.23511 0 1 353 76 76 ASN CA C 54.43600 0.09058 1 354 76 76 ASN CB C 38.04370 0.08530 1 355 76 76 ASN N N 115.36867 0.02723 1 356 77 77 GLY H H 7.64925 0.00618 1 357 77 77 GLY HA2 H 4.11212 0 2 358 77 77 GLY HA3 H 4.11212 0 2 359 77 77 GLY C C 173.60588 0 1 360 77 77 GLY CA C 46.45762 0.05457 1 361 77 77 GLY N N 105.31828 0.05154 1 362 78 78 VAL H H 7.18111 0.00622 1 363 78 78 VAL HA H 5.23022 0 1 364 78 78 VAL C C 174.12097 0 1 365 78 78 VAL CA C 58.46241 0.03607 1 366 78 78 VAL CB C 36.42285 0.09189 1 367 78 78 VAL N N 110.06434 0.05595 1 368 79 79 PHE H H 8.73638 0.01002 1 369 79 79 PHE HA H 5.57648 0 1 370 79 79 PHE C C 170.87039 0 1 371 79 79 PHE CA C 56.99779 0.09220 1 372 79 79 PHE CB C 41.07752 0.04652 1 373 79 79 PHE N N 117.63474 0.05221 1 374 80 80 ALA H H 9.09164 0.00969 1 375 80 80 ALA HA H 5.74693 0 1 376 80 80 ALA C C 176.71863 0 1 377 80 80 ALA CA C 50.02912 0.05835 1 378 80 80 ALA CB C 20.71895 0.05101 1 379 80 80 ALA N N 120.67263 0.04556 1 380 81 81 ILE H H 9.17132 0.00756 1 381 81 81 ILE HA H 4.46794 0 1 382 81 81 ILE C C 174.10730 0 1 383 81 81 ILE CA C 60.56903 0.01472 1 384 81 81 ILE CB C 40.54271 0.08515 1 385 81 81 ILE N N 120.01128 0.03445 1 386 82 82 ASN H H 8.13699 0.01030 1 387 82 82 ASN HA H 5.28231 0 1 388 82 82 ASN C C 172.57288 0 1 389 82 82 ASN CA C 52.66875 0.02171 1 390 82 82 ASN CB C 41.84377 0.01414 1 391 82 82 ASN N N 124.71483 0.03805 1 392 83 83 THR H H 9.48324 0.01106 1 393 83 83 THR HA H 4.77145 0 1 394 83 83 THR C C 175.60896 0 1 395 83 83 THR CA C 63.89464 0.01403 1 396 83 83 THR CB C 68.28016 0.03813 1 397 83 83 THR N N 125.37331 0.04702 1 398 84 84 LEU H H 8.29507 0.00713 1 399 84 84 LEU HA H 4.10344 0 1 400 84 84 LEU C C 176.54840 0 1 401 84 84 LEU CA C 55.43214 0.01172 1 402 84 84 LEU CB C 42.67062 0.08953 1 403 84 84 LEU N N 125.79718 0.02926 1 404 85 85 ALA H H 10.70730 0.01174 1 405 85 85 ALA HA H 5.11786 0 1 406 85 85 ALA C C 177.70937 0 1 407 85 85 ALA CA C 49.79487 0.15461 1 408 85 85 ALA CB C 22.99889 0.25589 1 409 85 85 ALA N N 125.71761 0.07710 1 410 86 86 GLY H H 7.74995 0.01222 1 411 86 86 GLY HA2 H 3.44504 0 2 412 86 86 GLY HA3 H 3.44504 0 2 413 86 86 GLY CA C 48.83039 0 1 414 86 86 GLY N N 105.53625 0.03588 1 415 87 87 PRO C C 175.62495 0 1 416 87 87 PRO CA C 63.97941 0.03319 1 417 87 87 PRO CB C 31.93778 0.02913 1 418 88 88 HIS H H 7.71938 0.01123 1 419 88 88 HIS HA H 4.78364 0 1 420 88 88 HIS C C 175.46670 0 1 421 88 88 HIS CA C 56.33519 0.01745 1 422 88 88 HIS CB C 32.95041 0.01691 1 423 88 88 HIS N N 116.43768 0.02219 1 424 89 89 GLN H H 7.51004 0.00877 1 425 89 89 GLN C C 178.05317 0 1 426 89 89 GLN CA C 60.76018 0.03236 1 427 89 89 GLN CB C 27.84034 0.01603 1 428 89 89 GLN N N 121.66113 0.04864 1 429 90 90 GLN H H 8.47262 0.00968 1 430 90 90 GLN HA H 4.70757 0 1 431 90 90 GLN C C 178.76560 0 1 432 90 90 GLN CA C 59.44284 0.00218 1 433 90 90 GLN CB C 27.73327 0.05212 1 434 90 90 GLN N N 116.99551 0.10693 1 435 91 91 LEU H H 7.36900 0.00610 1 436 91 91 LEU HA H 3.93051 0 1 437 91 91 LEU C C 178.52427 0 1 438 91 91 LEU CA C 57.30073 0.07707 1 439 91 91 LEU CB C 42.18322 0.04795 1 440 91 91 LEU N N 120.25179 0.03390 1 441 92 92 ALA H H 7.79603 0.00751 1 442 92 92 ALA C C 181.16705 0 1 443 92 92 ALA CA C 54.40675 0.00862 1 444 92 92 ALA CB C 17.75828 0.08666 1 445 92 92 ALA N N 121.50108 0.04534 1 446 93 93 ASP H H 7.83809 0.01333 1 447 93 93 ASP HA H 4.52897 0 1 448 93 93 ASP C C 175.50290 0 1 449 93 93 ASP CA C 56.85312 0.04741 1 450 93 93 ASP CB C 40.84349 0.02380 1 451 93 93 ASP N N 118.14840 0.03929 1 452 94 94 ALA H H 8.40294 0.00744 1 453 94 94 ALA C C 180.90030 0 1 454 94 94 ALA CA C 55.11393 0.00880 1 455 94 94 ALA CB C 18.91048 0.14270 1 456 94 94 ALA N N 123.77817 0.07177 1 457 95 95 PHE H H 8.46506 0.01536 1 458 95 95 PHE HA H 4.11005 0 1 459 95 95 PHE C C 175.43133 0 1 460 95 95 PHE CA C 61.34364 0.01768 1 461 95 95 PHE CB C 38.23380 0.05138 1 462 95 95 PHE N N 114.23212 0.03600 1 463 96 96 SER H H 7.63661 0.01266 1 464 96 96 SER HA H 5.31672 0 1 465 96 96 SER C C 176.15060 0 1 466 96 96 SER CA C 58.52606 0.01566 1 467 96 96 SER CB C 65.86165 0.05072 1 468 96 96 SER N N 114.22792 0.05420 1 469 97 97 GLY H H 7.50495 0.01824 1 470 97 97 GLY C C 175.94663 0 1 471 97 97 GLY CA C 46.89471 0.05295 1 472 97 97 GLY N N 110.36030 0.14169 1 473 98 98 ARG H H 7.71098 0.00496 1 474 98 98 ARG HA H 3.82382 0 1 475 98 98 ARG C C 176.95336 0 1 476 98 98 ARG CA C 58.55183 0.00204 1 477 98 98 ARG CB C 31.77964 0.10363 1 478 98 98 ARG N N 118.84027 0.01707 1 479 99 99 ILE H H 7.74645 0.01444 1 480 99 99 ILE C C 175.99658 0 1 481 99 99 ILE CA C 59.96903 0.01873 1 482 99 99 ILE CB C 38.67666 0.01972 1 483 99 99 ILE N N 110.48722 0.02031 1 484 100 100 GLY H H 7.33262 0.01124 1 485 100 100 GLY C C 174.70420 0 1 486 100 100 GLY CA C 46.70439 0.03979 1 487 100 100 GLY N N 108.84286 0.03389 1 488 101 101 LEU H H 7.53827 0.01316 1 489 101 101 LEU C C 178.51384 0 1 490 101 101 LEU CA C 55.32770 0.04146 1 491 101 101 LEU CB C 42.80646 0.06530 1 492 101 101 LEU N N 118.20859 0.08355 1 493 102 102 THR H H 8.90279 0.01713 1 494 102 102 THR HA H 4.28739 0 1 495 102 102 THR C C 177.69261 0 1 496 102 102 THR CA C 61.43479 0.17071 1 497 102 102 THR CB C 70.55145 0.13906 1 498 102 102 THR N N 114.86530 0.07510 1 499 103 103 GLN H H 7.71744 0.00873 1 500 103 103 GLN HA H 3.33433 0 1 501 103 103 GLN C C 177.95769 0 1 502 103 103 GLN CA C 61.08676 0.29320 1 503 103 103 GLN CB C 32.44411 0 1 504 103 103 GLN N N 116.70517 0.12503 1 505 104 104 ASP H H 8.13958 0.00557 1 506 104 104 ASP HA H 4.89433 0 1 507 104 104 ASP C C 178.84344 0 1 508 104 104 ASP CA C 58.05878 0.00326 1 509 104 104 ASP CB C 40.38176 0.05179 1 510 104 104 ASP N N 115.91450 0.02174 1 511 105 105 GLU H H 7.26845 0.00555 1 512 105 105 GLU HA H 3.80132 0 1 513 105 105 GLU C C 179.28616 0 1 514 105 105 GLU CA C 58.68502 0 1 515 105 105 GLU CB C 31.42180 0.05290 1 516 105 105 GLU N N 117.79908 0.03430 1 517 106 106 ARG H H 7.84209 0.00887 1 518 106 106 ARG HA H 3.43779 0 1 519 106 106 ARG C C 177.47336 0 1 520 106 106 ARG CA C 59.06884 0.05376 1 521 106 106 ARG CB C 28.40575 0.00112 1 522 106 106 ARG N N 118.68236 0.03794 1 523 107 107 PHE H H 7.55140 0.00925 1 524 107 107 PHE HA H 4.11506 0 1 525 107 107 PHE C C 179.03355 0 1 526 107 107 PHE CA C 63.51235 0.02780 1 527 107 107 PHE CB C 39.14960 0.08289 1 528 107 107 PHE N N 113.79285 0.03139 1 529 108 108 GLU H H 7.43939 0.00744 1 530 108 108 GLU HA H 4.28744 0 1 531 108 108 GLU C C 176.65364 0 1 532 108 108 GLU CA C 57.91105 0.00780 1 533 108 108 GLU CB C 29.59331 0.02568 1 534 108 108 GLU N N 117.04328 0.02731 1 535 109 109 LEU H H 7.09619 0.00618 1 536 109 109 LEU HA H 4.05599 0 1 537 109 109 LEU C C 175.99754 0 1 538 109 109 LEU CA C 55.83306 0.02548 1 539 109 109 LEU CB C 42.92162 0.09729 1 540 109 109 LEU N N 116.99163 0.01912 1 541 110 110 ALA H H 7.75115 0.00602 1 542 110 110 ALA C C 173.07939 0 1 543 110 110 ALA CA C 50.54013 0.06937 1 544 110 110 ALA CB C 23.09622 0.01976 1 545 110 110 ALA N N 120.58097 0.03160 1 546 111 111 ALA H H 7.09274 0.00893 1 547 111 111 ALA HA H 4.61764 0 1 548 111 111 ALA C C 177.21633 0 1 549 111 111 ALA CA C 50.58362 0.27482 1 550 111 111 ALA CB C 20.61667 0.17280 1 551 111 111 ALA N N 119.85885 0.06163 1 552 112 112 TRP H H 8.08705 0.00991 1 553 112 112 TRP HA H 5.21977 0 1 554 112 112 TRP C C 175.66390 0 1 555 112 112 TRP CA C 55.18797 0.09487 1 556 112 112 TRP CB C 32.95239 0.08721 1 557 112 112 TRP N N 119.83836 0.09480 1 558 113 113 GLU H H 9.99409 0.01278 1 559 113 113 GLU HA H 4.72572 0 1 560 113 113 GLU C C 173.85733 0 1 561 113 113 GLU CA C 53.45536 0.01463 1 562 113 113 GLU CB C 33.20086 0.08496 1 563 113 113 GLU N N 121.98132 0.08354 1 564 114 114 ILE H H 7.77848 0.00623 1 565 114 114 ILE HA H 3.36048 0 1 566 114 114 ILE C C 175.56742 0 1 567 114 114 ILE CA C 60.03926 0.00501 1 568 114 114 ILE CB C 41.01774 0.02743 1 569 114 114 ILE N N 116.77572 0.03644 1 570 115 115 LEU H H 9.00138 0.00996 1 571 115 115 LEU HA H 4.56193 0 1 572 115 115 LEU C C 174.38474 0 1 573 115 115 LEU CA C 54.90130 0.02106 1 574 115 115 LEU CB C 42.16726 0.08822 1 575 115 115 LEU N N 126.23888 0.06893 1 576 116 116 ALA H H 8.61187 0.01118 1 577 116 116 ALA HA H 4.47906 0 1 578 116 116 ALA C C 179.03888 0 1 579 116 116 ALA CA C 53.34007 0.07416 1 580 116 116 ALA CB C 22.53952 0.05662 1 581 116 116 ALA N N 122.65153 0.04096 1 582 117 117 THR H H 9.75922 0.00994 1 583 117 117 THR HA H 3.95406 0 1 584 117 117 THR C C 177.22383 0 1 585 117 117 THR CA C 64.19068 0.00244 1 586 117 117 THR CB C 71.42855 0.09832 1 587 117 117 THR N N 110.91230 0.13895 1 588 118 118 GLY H H 8.05454 0.00903 1 589 118 118 GLY C C 173.10574 0 1 590 118 118 GLY CA C 44.47748 0.02563 1 591 118 118 GLY N N 110.34450 0.03946 1 592 119 119 ALA H H 8.63624 0.01020 1 593 119 119 ALA HA H 4.05913 0 1 594 119 119 ALA CA C 50.88904 0 1 595 119 119 ALA CB C 17.58416 0 1 596 119 119 ALA N N 125.76087 0.03901 1 597 120 120 PRO C C 175.93037 0 1 598 120 120 PRO CA C 63.72546 0.06714 1 599 120 120 PRO CB C 32.10513 0.07178 1 600 121 121 VAL H H 9.04452 0.00970 1 601 121 121 VAL C C 175.42789 0 1 602 121 121 VAL CA C 60.88254 0.05776 1 603 121 121 VAL CB C 33.34393 0.03864 1 604 121 121 VAL N N 126.62955 0.01110 1 605 122 122 LEU H H 8.15552 0.00934 1 606 122 122 LEU HA H 3.19293 0 1 607 122 122 LEU C C 176.87075 0 1 608 122 122 LEU CA C 54.50291 0.01025 1 609 122 122 LEU CB C 42.94996 0.00348 1 610 122 122 LEU N N 130.25954 0.01719 1 611 123 123 LYS H H 7.84743 0.00835 1 612 123 123 LYS HA H 3.79184 0 1 613 123 123 LYS C C 177.14123 0 1 614 123 123 LYS CA C 58.06613 0.02492 1 615 123 123 LYS CB C 31.53893 0.00634 1 616 123 123 LYS N N 130.26188 0.03317 1 617 124 124 GLY H H 8.01123 0.00860 1 618 124 124 GLY C C 174.07129 0 1 619 124 124 GLY CA C 44.71317 0.07180 1 620 124 124 GLY N N 111.10011 0.04263 1 621 125 125 ALA H H 6.81133 0.00756 1 622 125 125 ALA HA H 3.84178 0 1 623 125 125 ALA C C 177.37724 0 1 624 125 125 ALA CA C 52.73687 0.05861 1 625 125 125 ALA CB C 18.33452 0.03022 1 626 125 125 ALA N N 119.67748 0.03807 1 627 126 126 LEU H H 8.00059 0.01886 1 628 126 126 LEU HA H 4.44296 0 1 629 126 126 LEU C C 178.73663 0 1 630 126 126 LEU CA C 57.58028 0.03210 1 631 126 126 LEU CB C 43.88673 0.08295 1 632 126 126 LEU N N 122.18971 0.03200 1 633 127 127 ALA H H 7.57410 0.01615 1 634 127 127 ALA HA H 4.51446 0 1 635 127 127 ALA C C 173.61126 0 1 636 127 127 ALA CA C 51.61659 0.03844 1 637 127 127 ALA CB C 22.33659 0.03967 1 638 127 127 ALA N N 117.45016 0.17590 1 639 128 128 ALA H H 8.16654 0.00843 1 640 128 128 ALA HA H 5.35283 0 1 641 128 128 ALA C C 174.88251 0 1 642 128 128 ALA CA C 51.36259 0.08500 1 643 128 128 ALA CB C 23.15892 0.07625 1 644 128 128 ALA N N 122.08282 0.08541 1 645 129 129 PHE H H 8.64930 0.00644 1 646 129 129 PHE HA H 4.83301 0 1 647 129 129 PHE C C 173.60751 0 1 648 129 129 PHE CA C 55.52656 0.02915 1 649 129 129 PHE CB C 40.49371 0.02545 1 650 129 129 PHE N N 117.52269 0.03424 1 651 130 130 ASP H H 9.09131 0.00972 1 652 130 130 ASP HA H 5.02293 0 1 653 130 130 ASP C C 176.50043 0 1 654 130 130 ASP CA C 53.75932 0.02559 1 655 130 130 ASP CB C 43.09353 0.05986 1 656 130 130 ASP N N 127.91931 0.02859 1 657 131 131 CYS H H 9.36665 0.00857 1 658 131 131 CYS HA H 5.34594 0 1 659 131 131 CYS C C 173.59003 0 1 660 131 131 CYS CA C 57.74349 0.06399 1 661 131 131 CYS CB C 31.55144 0.01286 1 662 131 131 CYS N N 122.77122 0.05528 1 663 132 132 ARG H H 8.47170 0.00948 1 664 132 132 ARG HA H 4.81897 0 1 665 132 132 ARG C C 175.66184 0 1 666 132 132 ARG CA C 53.79538 0.00680 1 667 132 132 ARG CB C 32.45083 0.01539 1 668 132 132 ARG N N 119.44331 0.04257 1 669 133 133 VAL H H 8.30561 0.01032 1 670 133 133 VAL HA H 4.09732 0 1 671 133 133 VAL C C 176.73678 0 1 672 133 133 VAL CA C 64.44122 0.07841 1 673 133 133 VAL CB C 32.02157 0 1 674 133 133 VAL N N 124.73015 0.04052 1 675 134 134 VAL H H 9.20251 0.01091 1 676 134 134 VAL HA H 4.54560 0 1 677 134 134 VAL C C 176.19126 0 1 678 134 134 VAL CA C 61.61046 0.03697 1 679 134 134 VAL CB C 33.54153 0.01573 1 680 134 134 VAL N N 120.98312 0.15962 1 681 135 135 SER H H 7.53594 0.00865 1 682 135 135 SER HA H 4.58508 0 1 683 135 135 SER C C 172.55864 0 1 684 135 135 SER CA C 58.95538 0.07744 1 685 135 135 SER CB C 64.84451 0.20076 1 686 135 135 SER N N 114.70739 0.02142 1 687 136 136 VAL H H 8.22538 0.01285 1 688 136 136 VAL HA H 4.96872 0 1 689 136 136 VAL C C 175.29775 0 1 690 136 136 VAL CA C 61.61467 0.03628 1 691 136 136 VAL CB C 34.43082 0.08107 1 692 136 136 VAL N N 124.68295 0.06823 1 693 137 137 GLN H H 9.44547 0.00823 1 694 137 137 GLN C C 174.65125 0 1 695 137 137 GLN CA C 53.83952 0.04372 1 696 137 137 GLN CB C 32.64212 0.01631 1 697 137 137 GLN N N 124.84357 0.03958 1 698 138 138 ASP H H 8.62807 0.01120 1 699 138 138 ASP C C 175.39541 0 1 700 138 138 ASP CA C 54.54347 0.02750 1 701 138 138 ASP CB C 42.26099 0.01215 1 702 138 138 ASP N N 125.20348 0.04363 1 703 139 139 HIS H H 8.37657 0.01165 1 704 139 139 HIS HA H 5.60626 0 1 705 139 139 HIS CA C 55.72920 0 1 706 139 139 HIS CB C 31.15073 0 1 707 139 139 HIS N N 126.11083 0.08502 1 708 140 140 SER C C 175.11912 0 1 709 140 140 SER CA C 61.81262 0 1 710 141 141 THR H H 8.23497 0.01403 1 711 141 141 THR C C 176.46972 0 1 712 141 141 THR CA C 62.51385 0.06917 1 713 141 141 THR CB C 70.35810 0.05962 1 714 141 141 THR N N 111.38311 0.07299 1 715 142 142 HIS H H 7.90140 0.00996 1 716 142 142 HIS HA H 5.30284 0 1 717 142 142 HIS C C 174.97372 0 1 718 142 142 HIS CA C 55.90586 0.03648 1 719 142 142 HIS CB C 34.49279 0.15788 1 720 142 142 HIS N N 123.63537 0.06521 1 721 143 143 HIS H H 9.22866 0.01520 1 722 143 143 HIS HA H 5.08828 0 1 723 143 143 HIS C C 175.90830 0 1 724 143 143 HIS CA C 56.16766 0 1 725 143 143 HIS CB C 32.91399 0.09050 1 726 143 143 HIS N N 118.75696 0.02771 1 727 144 144 VAL H H 9.22917 0.01712 1 728 144 144 VAL HA H 4.88540 0 1 729 144 144 VAL C C 174.88767 0 1 730 144 144 VAL CA C 61.71307 0.08353 1 731 144 144 VAL CB C 33.51852 0 1 732 144 144 VAL N N 123.90008 0.03668 1 733 145 145 LEU H H 8.86111 0.00855 1 734 145 145 LEU HA H 5.25367 0 1 735 145 145 LEU C C 175.37624 0 1 736 145 145 LEU CA C 54.64470 0.07092 1 737 145 145 LEU CB C 43.76353 0.07232 1 738 145 145 LEU N N 128.14843 0.04437 1 739 146 146 PHE H H 8.87123 0.00911 1 740 146 146 PHE HA H 4.80391 0 1 741 146 146 PHE C C 176.16647 0 1 742 146 146 PHE CA C 56.91561 0.02294 1 743 146 146 PHE CB C 40.63597 0.04680 1 744 146 146 PHE N N 119.73625 0.04503 1 745 147 147 GLY H H 9.98807 0.01015 1 746 147 147 GLY C C 174.46319 0 1 747 147 147 GLY CA C 44.52951 0.01943 1 748 147 147 GLY N N 111.74405 0.03752 1 749 148 148 GLU H H 8.71602 0.01021 1 750 148 148 GLU HA H 4.97567 0 1 751 148 148 GLU C C 176.66418 0 1 752 148 148 GLU CA C 54.57948 0.07126 1 753 148 148 GLU CB C 31.52932 0.04428 1 754 148 148 GLU N N 124.69364 0.14730 1 755 149 149 VAL H H 7.98921 0.00667 1 756 149 149 VAL HA H 4.13674 0 1 757 149 149 VAL C C 175.89225 0 1 758 149 149 VAL CA C 63.40231 0.03860 1 759 149 149 VAL CB C 31.40525 0.12127 1 760 149 149 VAL N N 124.70659 0.11797 1 761 150 150 VAL H H 9.31353 0.00723 1 762 150 150 VAL HA H 4.55596 0 1 763 150 150 VAL C C 175.43239 0 1 764 150 150 VAL CA C 60.99172 0.04141 1 765 150 150 VAL CB C 32.55953 0.05343 1 766 150 150 VAL N N 120.18434 0.06804 1 767 151 151 GLY H H 7.91909 0.00722 1 768 151 151 GLY HA2 H 3.53646 0 2 769 151 151 GLY HA3 H 3.53646 0 2 770 151 151 GLY C C 170.21753 0 1 771 151 151 GLY CA C 45.67867 0.01452 1 772 151 151 GLY N N 108.58496 0.05359 1 773 152 152 LEU H H 8.54635 0.01498 1 774 152 152 LEU HA H 5.16915 0 1 775 152 152 LEU C C 175.19726 0 1 776 152 152 LEU CA C 54.17547 0.06585 1 777 152 152 LEU CB C 47.74102 0.02589 1 778 152 152 LEU N N 122.71928 0.02902 1 779 153 153 SER H H 8.27315 0.00801 1 780 153 153 SER HA H 4.42046 0 1 781 153 153 SER C C 172.56662 0 1 782 153 153 SER CA C 57.02066 0.08153 1 783 153 153 SER CB C 65.68067 0 1 784 153 153 SER N N 114.93842 0.06332 1 785 154 154 SER H H 7.60701 0.01165 1 786 154 154 SER C C 172.55647 0 1 787 154 154 SER CA C 58.34854 0.04899 1 788 154 154 SER CB C 64.94666 0.09451 1 789 154 154 SER N N 113.47295 0.01133 1 790 155 155 HIS H H 7.81251 0.01245 1 791 155 155 HIS CA C 55.64263 0 1 792 155 155 HIS CB C 31.56563 0 1 793 155 155 HIS N N 120.37247 0.02958 1 794 156 156 ALA H H 8.02369 0.01272 1 795 156 156 ALA C C 176.48578 0 1 796 156 156 ALA CA C 52.26517 0.06776 1 797 156 156 ALA CB C 17.77780 0.06009 1 798 156 156 ALA N N 126.58702 0.00267 1 799 157 157 GLU H H 6.79150 0.01069 1 800 157 157 GLU C C 175.67146 0 1 801 157 157 GLU CA C 55.00052 0.04978 1 802 157 157 GLU CB C 32.22708 0.00578 1 803 157 157 GLU N N 121.22816 0.13114 1 804 158 158 GLU H H 8.30197 0.01459 1 805 158 158 GLU HA H 4.03211 0 1 806 158 158 GLU C C 177.47247 0 1 807 158 158 GLU CA C 59.18712 0.04570 1 808 158 158 GLU CB C 31.23948 0.01003 1 809 158 158 GLU N N 117.82753 0.07420 1 810 159 159 GLU H H 8.12017 0.00510 1 811 159 159 GLU HA H 4.89433 0 1 812 159 159 GLU C C 175.15776 0 1 813 159 159 GLU CA C 54.53489 0.02796 1 814 159 159 GLU CB C 34.67839 0.02847 1 815 159 159 GLU N N 114.91448 0.06132 1 816 160 160 ALA H H 9.06501 0.01294 1 817 160 160 ALA HA H 4.54610 0 1 818 160 160 ALA C C 175.95177 0 1 819 160 160 ALA CA C 50.80245 0.03266 1 820 160 160 ALA CB C 22.20939 0.03885 1 821 160 160 ALA N N 124.09603 0.05781 1 822 161 161 LEU H H 7.50084 0.00687 1 823 161 161 LEU HA H 4.99675 0 1 824 161 161 LEU C C 175.92040 0 1 825 161 161 LEU CA C 54.33444 0 1 826 161 161 LEU CB C 44.27130 0.04773 1 827 161 161 LEU N N 121.56265 0.05877 1 828 162 162 ILE H H 9.15653 0.01176 1 829 162 162 ILE HA H 4.84337 0 1 830 162 162 ILE C C 174.05560 0 1 831 162 162 ILE CA C 58.65807 0 1 832 162 162 ILE CB C 42.13632 0 1 833 162 162 ILE N N 129.50640 0.09734 1 834 163 163 TYR H H 9.62570 0.01850 1 835 163 163 TYR HA H 5.16032 0 1 836 163 163 TYR C C 174.87080 0 1 837 163 163 TYR CA C 58.32807 0.00124 1 838 163 163 TYR CB C 40.57778 0.07188 1 839 163 163 TYR N N 130.48729 0.13429 1 840 164 164 LEU H H 8.26174 0.01155 1 841 164 164 LEU HA H 4.54613 0 1 842 164 164 LEU C C 175.41784 0 1 843 164 164 LEU CA C 54.96323 0.01034 1 844 164 164 LEU CB C 44.38467 0.06092 1 845 164 164 LEU N N 127.15771 0.07314 1 846 165 165 ASN H H 9.49802 0.00898 1 847 165 165 ASN C C 173.86659 0 1 848 165 165 ASN CA C 54.16958 0.05863 1 849 165 165 ASN CB C 37.29026 0 1 850 165 165 ASN N N 131.09684 0.05957 1 851 166 166 ARG H H 8.79370 0.00927 1 852 166 166 ARG C C 173.96339 0 1 853 166 166 ARG CA C 58.02687 0.06305 1 854 166 166 ARG CB C 26.62388 0 1 855 166 166 ARG N N 108.37236 0.05587 1 856 167 167 ARG H H 6.60312 0.00977 1 857 167 167 ARG C C 173.87300 0 1 858 167 167 ARG CA C 54.55843 0.06870 1 859 167 167 ARG CB C 33.14727 0.05941 1 860 167 167 ARG N N 112.28278 0.02999 1 861 168 168 TYR H H 8.17257 0.00905 1 862 168 168 TYR C C 176.48219 0 1 863 168 168 TYR CA C 59.43478 0.08945 1 864 168 168 TYR CB C 39.87166 0.10148 1 865 168 168 TYR N N 117.73098 0.06322 1 866 169 169 HIS H H 9.50362 0.02770 1 867 169 169 HIS C C 173.33844 0 1 868 169 169 HIS CA C 53.89509 0.05416 1 869 169 169 HIS CB C 34.10048 0.02923 1 870 169 169 HIS N N 117.96213 0.10135 1 871 170 170 LYS H H 8.55421 0.02241 1 872 170 170 LYS HA H 5.22459 0 1 873 170 170 LYS C C 175.11419 0 1 874 170 170 LYS CA C 55.26976 0.03633 1 875 170 170 LYS CB C 34.43750 0.07424 1 876 170 170 LYS N N 120.76627 0.09987 1 877 171 171 LEU H H 8.36466 0.00961 1 878 171 171 LEU HA H 4.59258 0 1 879 171 171 LEU C C 174.38590 0 1 880 171 171 LEU CA C 53.26000 0.03701 1 881 171 171 LEU CB C 46.62482 0.07960 1 882 171 171 LEU N N 122.80281 0.11656 1 883 172 172 GLU H H 8.67002 0.01579 1 884 172 172 GLU HA H 4.46143 0 1 885 172 172 GLU C C 174.63182 0 1 886 172 172 GLU CA C 57.00580 0.06764 1 887 172 172 GLU CB C 29.67619 0.06358 1 888 172 172 GLU N N 128.63567 0.08954 1 889 173 173 LEU H H 7.56984 0.01254 1 890 173 173 LEU HA H 3.64178 0 1 891 173 173 LEU CA C 60.39334 0 1 892 173 173 LEU CB C 42.23589 0 1 893 173 173 LEU N N 128.85242 0.03781 1 stop_ save_