data_18390 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shift Assignment and Solution Structure of ChR145 from Drosophila melanogaster. Northeast Structural Genomics Consortium Target Fr822A ; _BMRB_accession_number 18390 _BMRB_flat_file_name bmr18390.str _Entry_type original _Submission_date 2012-04-11 _Accession_date 2012-04-11 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details ; The oligomeric states of the Fr822A were verified by correlation time measurements and concentration dependent studies. The results indicated that the Fr822A self-associates weakly at protein concentration below 1 mM. Using the residual dipolar couplings as well as chemical shift perturbations on dilution, we constructed dimeric models for Fr822A. Possible inter-subunit NOEs were identified based on these models. In cases where corresponding NOEs were ambiguous with intra-molecular NOEs, they were eliminated as constraints and the protein structure recalculated. The absence of structural variation and the failure to observed other predicted inter-subunit NOEs validated use of all NOEs as intra-subunit constraints. ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Lee Hsiau-Wei . . 2 Lee Dan . . 3 Kohan Eitan . . 4 Janjua Haleema . . 5 Xiao Rong . . 6 Acton Thomas . . 7 Everett John K. . 8 Montelione Gaetano . . 9 Prestegard James H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 414 "13C chemical shifts" 321 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-06-30 update BMRB 'update entry citation' 2012-05-15 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Fr822A from Drosophila melanogaster.' _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 Lee Hsiau-Wei . . 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 Fr822A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Fr822A $Fr822A 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_Fr822A _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Fr822A _Molecular_mass 20032.592 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 170 _Mol_residue_sequence ; MNYSTGTDANTLFVDGERVL CFHGPLIYEAKVLKTKPDAT PVEYYIHYAGWSKNWDEWVP ENRVLKYNDDNVKRRQELAR QCGERMNYSTGTDANTLFVD GERVLCFHGPLIYEAKVLKT KPDATPVEYYIHYAGWSKNW DEWVPENRVLKYNDDNVKRR QELARQCGER ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 TYR 4 SER 5 THR 6 GLY 7 THR 8 ASP 9 ALA 10 ASN 11 THR 12 LEU 13 PHE 14 VAL 15 ASP 16 GLY 17 GLU 18 ARG 19 VAL 20 LEU 21 CYS 22 PHE 23 HIS 24 GLY 25 PRO 26 LEU 27 ILE 28 TYR 29 GLU 30 ALA 31 LYS 32 VAL 33 LEU 34 LYS 35 THR 36 LYS 37 PRO 38 ASP 39 ALA 40 THR 41 PRO 42 VAL 43 GLU 44 TYR 45 TYR 46 ILE 47 HIS 48 TYR 49 ALA 50 GLY 51 TRP 52 SER 53 LYS 54 ASN 55 TRP 56 ASP 57 GLU 58 TRP 59 VAL 60 PRO 61 GLU 62 ASN 63 ARG 64 VAL 65 LEU 66 LYS 67 TYR 68 ASN 69 ASP 70 ASP 71 ASN 72 VAL 73 LYS 74 ARG 75 ARG 76 GLN 77 GLU 78 LEU 79 ALA 80 ARG 81 GLN 82 CYS 83 GLY 84 GLU 85 ARG 86 MET 87 ASN 88 TYR 89 SER 90 THR 91 GLY 92 THR 93 ASP 94 ALA 95 ASN 96 THR 97 LEU 98 PHE 99 VAL 100 ASP 101 GLY 102 GLU 103 ARG 104 VAL 105 LEU 106 CYS 107 PHE 108 HIS 109 GLY 110 PRO 111 LEU 112 ILE 113 TYR 114 GLU 115 ALA 116 LYS 117 VAL 118 LEU 119 LYS 120 THR 121 LYS 122 PRO 123 ASP 124 ALA 125 THR 126 PRO 127 VAL 128 GLU 129 TYR 130 TYR 131 ILE 132 HIS 133 TYR 134 ALA 135 GLY 136 TRP 137 SER 138 LYS 139 ASN 140 TRP 141 ASP 142 GLU 143 TRP 144 VAL 145 PRO 146 GLU 147 ASN 148 ARG 149 VAL 150 LEU 151 LYS 152 TYR 153 ASN 154 ASP 155 ASP 156 ASN 157 VAL 158 LYS 159 ARG 160 ARG 161 GLN 162 GLU 163 LEU 164 ALA 165 ARG 166 GLN 167 CYS 168 GLY 169 GLU 170 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2LRQ "Chemical Shift Assignment And Solution Structure Of Fr822a From Drosophila Melanogaster. Northeast Structural Genomics Consorti" 50.00 85 100.00 100.00 3.25e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Fr822A 'fruit fly' 7227 Eukaryota Metazoa Drosophila melanogaster 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 $Fr822A 'recombinant technology' . Escherichia coli . pET15Nano6HT_NESG stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_NC_Sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fr822A 0.9 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_Phage _Saveframe_category sample _Sample_type solution _Details 'Phage sample for RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fr822A 0.9 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' 'Pf1 phage' 12 mg 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ save_C12E5 _Saveframe_category sample _Sample_type solution _Details 'C12E5 sample for RDC' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Fr822A 0.9 mM '[U-100% 15N]' 'sodium phosphate' 20 mM 'natural abundance' 'sodium chloride' 200 mM 'natural abundance' C12E5 4.2 % 'natural abundance' DTT 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.14 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_VNMRJ _Saveframe_category software _Name VNMRJ _Version 2.1B 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_CYANA _Saveframe_category software _Name CYANA _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version 2.18 loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_PSVS _Saveframe_category software _Name PSVS _Version . loop_ _Vendor _Address _Electronic_address 'Bhattacharya and Montelione' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Varian_600 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'Equipped with cold probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $NC_Sample save_ save_2D_1H-13C_HSQC_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aliphatic' _Sample_label $NC_Sample save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $NC_Sample save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $NC_Sample save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $NC_Sample save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $NC_Sample save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $NC_Sample save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $NC_Sample save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $NC_Sample save_ save_3D_HCCH-TOCSY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $NC_Sample save_ save_3D_1H-15N_NOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $NC_Sample save_ save_3D_1H-13C_NOESY_aliphatic_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $NC_Sample save_ save_3D_1H-13C_NOESY_aromatic_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $NC_Sample save_ save_2D_1H-15N_NH-J-Modulation-HSQC_14 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NH-J-Modulation-HSQC' _Sample_label $NC_Sample save_ save_2D_1H-15N_NH-J-Modulation-HSQC_15 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NH-J-Modulation-HSQC' _Sample_label $Phage save_ save_2D_1H-15N_NH-J-Modulation-HSQC_16 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N NH-J-Modulation-HSQC' _Sample_label $C12E5 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Fr822A-NMR _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 7.0 . 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' '2D 1H-13C HSQC aliphatic' '2D 1H-13C HSQC aromatic' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $NC_Sample stop_ _Sample_conditions_label $Fr822A-NMR _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Fr822A _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 HA H 4.355 0.034 1 2 1 1 MET HB2 H 2.365 0.034 2 3 1 1 MET HB3 H 2.365 0.034 2 4 1 1 MET H H 8.302 0.034 1 5 1 1 MET C C 176.559 0.100 1 6 1 1 MET CA C 55.344 0.035 1 7 1 1 MET CB C 39.480 0.035 1 8 1 1 MET N N 121.584 0.014 1 9 2 2 ASN H H 8.437 0.003 1 10 2 2 ASN HB2 H 2.712 0.034 2 11 2 2 ASN HB3 H 2.712 0.034 2 12 2 2 ASN C C 175.868 0.100 1 13 2 2 ASN CA C 53.057 0.035 1 14 2 2 ASN CB C 39.102 0.035 1 15 2 2 ASN N N 120.125 0.023 1 16 3 3 TYR H H 8.139 0.003 1 17 3 3 TYR HA H 4.584 0.007 1 18 3 3 TYR HB2 H 2.916 0.003 2 19 3 3 TYR HB3 H 3.088 0.005 2 20 3 3 TYR C C 176.950 0.100 1 21 3 3 TYR CA C 58.017 0.128 1 22 3 3 TYR CB C 39.087 0.080 1 23 3 3 TYR N N 120.873 0.016 1 24 4 4 SER H H 8.298 0.004 1 25 4 4 SER HA H 4.515 0.034 1 26 4 4 SER HB2 H 3.847 0.003 2 27 4 4 SER HB3 H 3.847 0.003 2 28 4 4 SER C C 175.812 0.100 1 29 4 4 SER CA C 58.305 0.035 1 30 4 4 SER CB C 64.336 0.102 1 31 4 4 SER N N 117.320 0.043 1 32 5 5 THR H H 8.213 0.003 1 33 5 5 THR HA H 4.379 0.034 1 34 5 5 THR HB H 4.298 0.003 1 35 5 5 THR HG2 H 1.214 0.004 1 36 5 5 THR C C 176.355 0.100 1 37 5 5 THR CA C 62.094 0.010 1 38 5 5 THR CB C 70.114 0.113 1 39 5 5 THR CG2 C 21.745 0.064 1 40 5 5 THR N N 115.184 0.015 1 41 6 6 GLY H H 8.410 0.003 1 42 6 6 GLY HA2 H 3.996 0.034 2 43 6 6 GLY HA3 H 3.996 0.034 2 44 6 6 GLY C C 175.537 0.100 1 45 6 6 GLY CA C 45.467 0.035 1 46 6 6 GLY N N 111.050 0.019 1 47 7 7 THR H H 8.080 0.003 1 48 7 7 THR HA H 4.312 0.062 1 49 7 7 THR HB H 4.252 0.003 1 50 7 7 THR HG2 H 1.166 0.004 1 51 7 7 THR C C 175.440 0.100 1 52 7 7 THR CA C 61.878 0.011 1 53 7 7 THR CB C 70.150 0.108 1 54 7 7 THR CG2 C 21.614 0.046 1 55 7 7 THR N N 113.255 0.058 1 56 8 8 ASP H H 8.369 0.003 1 57 8 8 ASP HA H 4.599 0.008 1 58 8 8 ASP HB2 H 2.613 0.034 2 59 8 8 ASP HB3 H 2.689 0.001 2 60 8 8 ASP C C 176.828 0.100 1 61 8 8 ASP CA C 54.525 0.102 1 62 8 8 ASP CB C 41.441 0.016 1 63 8 8 ASP N N 122.616 0.014 1 64 9 9 ALA H H 8.185 0.003 1 65 9 9 ALA HA H 4.331 0.003 1 66 9 9 ALA HB H 1.385 0.006 1 67 9 9 ALA C C 178.412 0.100 1 68 9 9 ALA CA C 52.445 0.111 1 69 9 9 ALA CB C 19.869 0.018 1 70 9 9 ALA N N 123.931 0.015 1 71 10 10 ASN H H 8.487 0.009 1 72 10 10 ASN HA H 4.781 0.016 1 73 10 10 ASN HB2 H 2.834 0.001 2 74 10 10 ASN HB3 H 2.834 0.001 2 75 10 10 ASN C C 176.383 0.100 1 76 10 10 ASN CA C 53.350 0.121 1 77 10 10 ASN CB C 39.319 0.023 1 78 10 10 ASN N N 118.378 0.018 1 79 11 11 THR H H 7.678 0.011 1 80 11 11 THR HA H 4.583 0.002 1 81 11 11 THR HB H 5.050 0.004 1 82 11 11 THR HG2 H 1.280 0.005 1 83 11 11 THR C C 175.684 0.100 1 84 11 11 THR CA C 60.530 0.101 1 85 11 11 THR CB C 70.622 0.085 1 86 11 11 THR CG2 C 22.703 0.054 1 87 11 11 THR N N 110.937 0.010 1 88 12 12 LEU H H 8.671 0.009 1 89 12 12 LEU HA H 3.831 0.003 1 90 12 12 LEU HB2 H 1.262 0.001 2 91 12 12 LEU HB3 H 1.402 0.003 2 92 12 12 LEU HD1 H 0.720 0.010 1 93 12 12 LEU HD2 H 0.710 0.007 1 94 12 12 LEU C C 177.582 0.100 1 95 12 12 LEU CA C 57.409 0.126 1 96 12 12 LEU CB C 42.819 0.146 1 97 12 12 LEU CD1 C 23.353 0.036 2 98 12 12 LEU CD2 C 25.426 0.078 2 99 12 12 LEU N N 122.990 0.031 1 100 13 13 PHE H H 7.488 0.006 1 101 13 13 PHE HA H 5.100 0.001 1 102 13 13 PHE HB2 H 2.098 0.004 2 103 13 13 PHE HB3 H 2.444 0.004 2 104 13 13 PHE HD1 H 6.843 0.006 3 105 13 13 PHE HD2 H 6.843 0.006 3 106 13 13 PHE HE1 H 6.985 0.003 3 107 13 13 PHE HE2 H 6.985 0.003 3 108 13 13 PHE C C 175.816 0.100 1 109 13 13 PHE CA C 55.102 0.114 1 110 13 13 PHE CB C 40.671 0.112 1 111 13 13 PHE CD1 C 132.080 0.004 3 112 13 13 PHE CE1 C 130.968 0.094 3 113 13 13 PHE N N 114.740 0.021 1 114 14 14 VAL H H 8.372 0.003 1 115 14 14 VAL HA H 4.910 0.004 1 116 14 14 VAL HB H 2.257 0.005 1 117 14 14 VAL HG1 H 0.863 0.008 1 118 14 14 VAL HG2 H 0.853 0.005 1 119 14 14 VAL C C 176.083 0.100 1 120 14 14 VAL CA C 58.834 0.060 1 121 14 14 VAL CB C 36.149 0.058 1 122 14 14 VAL CG1 C 21.626 0.026 2 123 14 14 VAL CG2 C 18.521 0.042 2 124 14 14 VAL N N 113.431 0.052 1 125 15 15 ASP H H 8.068 0.007 1 126 15 15 ASP HA H 3.941 0.003 1 127 15 15 ASP HB2 H 2.474 0.004 2 128 15 15 ASP HB3 H 2.474 0.004 2 129 15 15 ASP C C 178.825 0.100 1 130 15 15 ASP CA C 56.493 0.100 1 131 15 15 ASP CB C 40.066 0.075 1 132 15 15 ASP N N 120.209 0.026 1 133 16 16 GLY H H 9.158 0.003 1 134 16 16 GLY HA2 H 3.576 0.008 2 135 16 16 GLY HA3 H 4.277 0.003 2 136 16 16 GLY C C 174.928 0.100 1 137 16 16 GLY CA C 45.060 0.011 1 138 16 16 GLY N N 112.740 0.024 1 139 17 17 GLU H H 8.234 0.003 1 140 17 17 GLU HA H 3.995 0.010 1 141 17 17 GLU HG2 H 2.350 0.034 2 142 17 17 GLU HG3 H 2.350 0.034 2 143 17 17 GLU C C 176.895 0.100 1 144 17 17 GLU CA C 57.773 0.035 1 145 17 17 GLU CB C 31.588 0.035 1 146 17 17 GLU CG C 35.648 0.108 1 147 17 17 GLU N N 124.150 0.018 1 148 18 18 ARG H H 8.447 0.011 1 149 18 18 ARG HA H 4.648 0.011 1 150 18 18 ARG HB2 H 1.736 0.017 2 151 18 18 ARG HB3 H 1.736 0.017 2 152 18 18 ARG HG2 H 1.184 0.007 2 153 18 18 ARG HG3 H 1.636 0.022 2 154 18 18 ARG HD2 H 2.610 0.001 2 155 18 18 ARG HD3 H 2.610 0.001 2 156 18 18 ARG C C 176.233 0.100 1 157 18 18 ARG CA C 56.400 0.003 1 158 18 18 ARG CB C 30.400 0.037 1 159 18 18 ARG CG C 26.677 0.152 1 160 18 18 ARG CD C 43.667 0.056 1 161 18 18 ARG N N 127.394 0.045 1 162 19 19 VAL H H 8.633 0.002 1 163 19 19 VAL HA H 4.889 0.003 1 164 19 19 VAL HB H 2.176 0.004 1 165 19 19 VAL HG1 H 0.503 0.006 1 166 19 19 VAL HG2 H 0.112 0.011 1 167 19 19 VAL C C 175.112 0.100 1 168 19 19 VAL CA C 59.728 0.075 1 169 19 19 VAL CB C 35.971 0.086 1 170 19 19 VAL CG1 C 23.176 0.025 2 171 19 19 VAL CG2 C 17.743 0.045 2 172 19 19 VAL N N 120.632 0.034 1 173 20 20 LEU H H 8.417 0.003 1 174 20 20 LEU HA H 5.016 0.006 1 175 20 20 LEU HB2 H 0.968 0.008 2 176 20 20 LEU HB3 H 1.265 0.005 2 177 20 20 LEU HG H 1.348 0.034 1 178 20 20 LEU HD1 H 0.484 0.011 1 179 20 20 LEU HD2 H 0.631 0.003 1 180 20 20 LEU C C 176.297 0.100 1 181 20 20 LEU CA C 53.232 0.102 1 182 20 20 LEU CB C 43.991 0.021 1 183 20 20 LEU CG C 26.921 0.004 1 184 20 20 LEU CD1 C 26.764 0.086 2 185 20 20 LEU CD2 C 23.573 0.174 2 186 20 20 LEU N N 119.290 0.034 1 187 21 21 CYS H H 9.277 0.006 1 188 21 21 CYS HA H 5.329 0.004 1 189 21 21 CYS HB2 H 2.011 0.013 2 190 21 21 CYS HB3 H 2.552 0.005 2 191 21 21 CYS C C 175.768 0.100 1 192 21 21 CYS CA C 57.557 0.047 1 193 21 21 CYS CB C 30.621 0.097 1 194 21 21 CYS N N 121.012 0.030 1 195 22 22 PHE H H 9.132 0.003 1 196 22 22 PHE HA H 5.062 0.006 1 197 22 22 PHE HB2 H 2.816 0.010 2 198 22 22 PHE HB3 H 3.286 0.005 2 199 22 22 PHE HE1 H 7.210 0.007 3 200 22 22 PHE HE2 H 7.210 0.007 3 201 22 22 PHE C C 178.470 0.100 1 202 22 22 PHE CA C 59.627 0.016 1 203 22 22 PHE CB C 41.220 0.134 1 204 22 22 PHE CE2 C 132.207 0.042 3 205 22 22 PHE N N 128.509 0.018 1 206 23 23 HIS H H 9.025 0.002 1 207 23 23 HIS N N 123.679 0.011 1 208 25 25 PRO C C 176.332 0.100 1 209 26 26 LEU H H 6.785 0.002 1 210 26 26 LEU HA H 4.524 0.009 1 211 26 26 LEU HB2 H 1.089 0.007 2 212 26 26 LEU HB3 H 1.685 0.006 2 213 26 26 LEU HG H 1.369 0.034 1 214 26 26 LEU HD1 H 0.906 0.003 1 215 26 26 LEU HD2 H 0.761 0.008 1 216 26 26 LEU C C 174.816 0.100 1 217 26 26 LEU CA C 53.718 0.089 1 218 26 26 LEU CB C 44.861 0.054 1 219 26 26 LEU CG C 27.873 0.019 1 220 26 26 LEU CD1 C 25.827 0.064 2 221 26 26 LEU CD2 C 23.681 0.119 2 222 26 26 LEU N N 117.460 0.001 1 223 27 27 ILE H H 7.404 0.004 1 224 27 27 ILE HA H 3.887 0.007 1 225 27 27 ILE HB H 0.898 0.006 1 226 27 27 ILE HG12 H -0.844 0.009 2 227 27 27 ILE HG13 H 0.753 0.007 2 228 27 27 ILE HG2 H 0.278 0.007 1 229 27 27 ILE HD1 H 0.197 0.015 1 230 27 27 ILE C C 175.799 0.100 1 231 27 27 ILE CA C 60.413 0.057 1 232 27 27 ILE CB C 40.357 0.078 1 233 27 27 ILE CG1 C 26.751 0.064 1 234 27 27 ILE CG2 C 21.014 0.036 1 235 27 27 ILE CD1 C 14.155 0.056 1 236 27 27 ILE N N 116.195 0.034 1 237 28 28 TYR H H 8.608 0.008 1 238 28 28 TYR HA H 4.609 0.007 1 239 28 28 TYR HB2 H 2.420 0.007 2 240 28 28 TYR HB3 H 3.235 0.008 2 241 28 28 TYR HD1 H 7.094 0.006 3 242 28 28 TYR HD2 H 7.094 0.006 3 243 28 28 TYR HE1 H 6.991 0.034 3 244 28 28 TYR HE2 H 6.991 0.034 3 245 28 28 TYR C C 176.620 0.100 1 246 28 28 TYR CA C 56.903 0.035 1 247 28 28 TYR CB C 42.782 0.080 1 248 28 28 TYR CD1 C 133.303 0.080 3 249 28 28 TYR CE1 C 118.352 0.035 3 250 28 28 TYR N N 124.078 0.039 1 251 29 29 GLU H H 8.779 0.005 1 252 29 29 GLU HA H 4.495 0.004 1 253 29 29 GLU HG2 H 2.310 0.034 2 254 29 29 GLU HG3 H 2.310 0.034 2 255 29 29 GLU C C 176.879 0.100 1 256 29 29 GLU CA C 57.703 0.051 1 257 29 29 GLU CB C 29.591 0.035 1 258 29 29 GLU CG C 37.118 0.123 1 259 29 29 GLU N N 121.988 0.013 1 260 30 30 ALA H H 9.039 0.006 1 261 30 30 ALA HA H 4.888 0.005 1 262 30 30 ALA HB H 0.779 0.006 1 263 30 30 ALA C C 176.487 0.100 1 264 30 30 ALA CA C 51.500 0.091 1 265 30 30 ALA CB C 24.679 0.043 1 266 30 30 ALA N N 128.879 0.016 1 267 31 31 LYS H H 8.654 0.003 1 268 31 31 LYS HA H 5.108 0.005 1 269 31 31 LYS HB2 H 1.568 0.034 2 270 31 31 LYS HB3 H 1.568 0.034 2 271 31 31 LYS HG2 H 1.554 0.001 2 272 31 31 LYS HG3 H 1.554 0.001 2 273 31 31 LYS HD2 H 1.127 0.003 2 274 31 31 LYS HD3 H 1.127 0.003 2 275 31 31 LYS HE2 H 2.859 0.001 2 276 31 31 LYS HE3 H 2.859 0.001 2 277 31 31 LYS C C 176.028 0.100 1 278 31 31 LYS CA C 54.700 0.035 1 279 31 31 LYS CB C 37.188 0.086 1 280 31 31 LYS CG C 29.517 0.144 1 281 31 31 LYS CD C 24.771 0.071 1 282 31 31 LYS CE C 42.044 0.032 1 283 31 31 LYS N N 121.450 0.042 1 284 32 32 VAL H H 8.133 0.004 1 285 32 32 VAL HA H 3.807 0.003 1 286 32 32 VAL HB H 2.296 0.007 1 287 32 32 VAL HG1 H 0.914 0.005 1 288 32 32 VAL HG2 H 0.544 0.006 1 289 32 32 VAL C C 177.671 0.100 1 290 32 32 VAL CA C 63.257 0.059 1 291 32 32 VAL CB C 32.545 0.093 1 292 32 32 VAL CG1 C 23.460 0.049 2 293 32 32 VAL CG2 C 21.656 0.032 2 294 32 32 VAL N N 124.316 0.055 1 295 33 33 LEU H H 9.819 0.008 1 296 33 33 LEU HA H 4.553 0.002 1 297 33 33 LEU HB2 H 1.540 0.005 2 298 33 33 LEU HB3 H 1.816 0.004 2 299 33 33 LEU HG H 1.571 0.005 1 300 33 33 LEU HD1 H 0.700 0.007 1 301 33 33 LEU HD2 H 0.712 0.006 1 302 33 33 LEU C C 178.378 0.100 1 303 33 33 LEU CA C 55.903 0.129 1 304 33 33 LEU CB C 43.831 0.082 1 305 33 33 LEU CG C 27.169 0.021 1 306 33 33 LEU CD1 C 25.757 0.057 2 307 33 33 LEU CD2 C 22.446 0.164 2 308 33 33 LEU N N 128.950 0.036 1 309 34 34 LYS H H 7.568 0.002 1 310 34 34 LYS HA H 4.841 0.003 1 311 34 34 LYS HB2 H 1.643 0.004 2 312 34 34 LYS HB3 H 1.968 0.004 2 313 34 34 LYS HG2 H 1.567 0.034 2 314 34 34 LYS HD2 H 1.415 0.006 2 315 34 34 LYS HD3 H 1.581 0.013 2 316 34 34 LYS HE2 H 2.865 0.005 2 317 34 34 LYS HE3 H 2.865 0.005 2 318 34 34 LYS C C 175.986 0.100 1 319 34 34 LYS CA C 55.223 0.035 1 320 34 34 LYS CB C 37.545 0.097 1 321 34 34 LYS CG C 29.455 0.150 1 322 34 34 LYS CD C 25.272 0.087 1 323 34 34 LYS CE C 42.156 0.139 1 324 34 34 LYS N N 115.715 0.026 1 325 35 35 THR H H 9.155 0.004 1 326 35 35 THR HA H 5.080 0.005 1 327 35 35 THR HB H 3.990 0.005 1 328 35 35 THR HG2 H 1.253 0.005 1 329 35 35 THR C C 174.731 0.100 1 330 35 35 THR CA C 62.383 0.112 1 331 35 35 THR CB C 72.197 0.071 1 332 35 35 THR CG2 C 21.948 0.011 1 333 35 35 THR N N 117.005 0.023 1 334 36 36 LYS H H 8.846 0.003 1 335 36 36 LYS HA H 4.907 0.004 1 336 36 36 LYS HB2 H 1.379 0.004 2 337 36 36 LYS HB3 H 1.706 0.005 2 338 36 36 LYS HG2 H 0.803 0.003 2 339 36 36 LYS HG3 H 1.156 0.004 2 340 36 36 LYS HD2 H 1.120 0.002 2 341 36 36 LYS HD3 H 1.120 0.002 2 342 36 36 LYS HE2 H 1.652 0.009 2 343 36 36 LYS HE3 H 2.073 0.006 2 344 36 36 LYS CA C 53.862 0.010 1 345 36 36 LYS CB C 34.232 0.061 1 346 36 36 LYS CG C 29.514 0.005 1 347 36 36 LYS CD C 25.093 0.035 1 348 36 36 LYS CE C 41.219 0.067 1 349 36 36 LYS N N 125.603 0.024 1 350 37 37 PRO HA H 4.416 0.007 1 351 37 37 PRO HB2 H 2.147 0.012 2 352 37 37 PRO HB3 H 2.147 0.012 2 353 37 37 PRO HG2 H 1.972 0.009 2 354 37 37 PRO HG3 H 1.972 0.009 2 355 37 37 PRO HD2 H 3.859 0.003 2 356 37 37 PRO HD3 H 3.633 0.004 2 357 37 37 PRO C C 176.959 0.100 1 358 37 37 PRO CA C 64.125 0.039 1 359 37 37 PRO CB C 32.664 0.082 1 360 37 37 PRO CG C 26.833 0.096 1 361 37 37 PRO CD C 50.906 0.082 1 362 38 38 ASP H H 8.551 0.010 1 363 38 38 ASP HA H 4.567 0.004 1 364 38 38 ASP HB2 H 2.619 0.003 2 365 38 38 ASP HB3 H 2.619 0.003 2 366 38 38 ASP C C 176.646 0.100 1 367 38 38 ASP CA C 53.325 0.068 1 368 38 38 ASP CB C 40.258 0.067 1 369 38 38 ASP N N 115.739 0.029 1 370 39 39 ALA H H 7.046 0.011 1 371 39 39 ALA HA H 4.316 0.002 1 372 39 39 ALA HB H 1.298 0.003 1 373 39 39 ALA C C 176.657 0.100 1 374 39 39 ALA CA C 51.618 0.119 1 375 39 39 ALA CB C 21.131 0.050 1 376 39 39 ALA N N 124.181 0.017 1 377 40 40 THR H H 8.078 0.008 1 378 40 40 THR HA H 4.482 0.003 1 379 40 40 THR HB H 3.971 0.002 1 380 40 40 THR HG2 H 1.110 0.006 1 381 40 40 THR CA C 58.212 0.046 1 382 40 40 THR CB C 71.489 0.053 1 383 40 40 THR CG2 C 20.547 0.137 1 384 40 40 THR N N 113.038 0.018 1 385 41 41 PRO HA H 4.022 0.034 1 386 41 41 PRO HB2 H 2.578 0.012 2 387 41 41 PRO C C 175.099 0.100 1 388 41 41 PRO CA C 63.246 0.035 1 389 41 41 PRO CB C 35.560 0.045 1 390 41 41 PRO CG C 25.396 0.035 1 391 42 42 VAL H H 8.174 0.005 1 392 42 42 VAL HA H 3.523 0.005 1 393 42 42 VAL HB H 1.885 0.004 1 394 42 42 VAL HG1 H 0.622 0.007 1 395 42 42 VAL HG2 H 1.224 0.005 1 396 42 42 VAL C C 175.843 0.100 1 397 42 42 VAL CA C 64.893 0.028 1 398 42 42 VAL CB C 32.586 0.042 1 399 42 42 VAL CG1 C 21.489 0.031 2 400 42 42 VAL CG2 C 23.422 0.066 2 401 42 42 VAL N N 120.912 0.070 1 402 43 43 GLU H H 6.519 0.008 1 403 43 43 GLU HA H 5.393 0.011 1 404 43 43 GLU HB2 H 1.661 0.008 2 405 43 43 GLU HB3 H 2.172 0.015 2 406 43 43 GLU HG2 H 1.928 0.009 2 407 43 43 GLU HG3 H 2.319 0.008 2 408 43 43 GLU C C 175.529 0.100 1 409 43 43 GLU CA C 53.700 0.110 1 410 43 43 GLU CB C 35.351 0.090 1 411 43 43 GLU CG C 36.289 0.092 1 412 43 43 GLU N N 120.415 0.028 1 413 44 44 TYR H H 9.280 0.011 1 414 44 44 TYR HA H 5.269 0.008 1 415 44 44 TYR HB2 H 2.452 0.006 2 416 44 44 TYR HB3 H 2.878 0.003 2 417 44 44 TYR HD1 H 7.043 0.011 3 418 44 44 TYR HD2 H 7.043 0.011 3 419 44 44 TYR HE1 H 6.924 0.034 3 420 44 44 TYR HE2 H 6.924 0.034 3 421 44 44 TYR C C 174.575 0.100 1 422 44 44 TYR CA C 56.891 0.080 1 423 44 44 TYR CB C 42.731 0.107 1 424 44 44 TYR CD2 C 133.417 0.098 3 425 44 44 TYR CE2 C 118.739 0.035 3 426 44 44 TYR N N 118.015 0.048 1 427 45 45 TYR H H 8.957 0.005 1 428 45 45 TYR HA H 4.232 0.006 1 429 45 45 TYR HB2 H 0.089 0.007 2 430 45 45 TYR HB3 H 2.061 0.007 2 431 45 45 TYR HD1 H 5.677 0.006 3 432 45 45 TYR HD2 H 5.677 0.006 3 433 45 45 TYR HE1 H 6.475 0.008 3 434 45 45 TYR HE2 H 6.475 0.008 3 435 45 45 TYR C C 174.947 0.100 1 436 45 45 TYR CA C 56.737 0.114 1 437 45 45 TYR CB C 37.601 0.068 1 438 45 45 TYR CD2 C 132.190 0.016 3 439 45 45 TYR CE2 C 117.046 0.006 3 440 45 45 TYR N N 129.018 0.043 1 441 46 46 ILE H H 8.515 0.006 1 442 46 46 ILE HA H 4.426 0.008 1 443 46 46 ILE HB H 1.536 0.006 1 444 46 46 ILE HG12 H 1.143 0.002 2 445 46 46 ILE HG13 H 1.277 0.005 2 446 46 46 ILE HG2 H -0.082 0.009 1 447 46 46 ILE HD1 H 0.193 0.008 1 448 46 46 ILE C C 174.931 0.100 1 449 46 46 ILE CA C 57.489 0.031 1 450 46 46 ILE CB C 40.021 0.044 1 451 46 46 ILE CG1 C 26.495 0.019 1 452 46 46 ILE CG2 C 17.292 0.171 1 453 46 46 ILE CD1 C 11.569 0.059 1 454 46 46 ILE N N 129.061 0.041 1 455 47 47 HIS H H 7.801 0.004 1 456 47 47 HIS HA H 4.875 0.034 1 457 47 47 HIS HD2 H 6.916 0.004 1 458 47 47 HIS C C 175.289 0.100 1 459 47 47 HIS CA C 53.359 0.035 1 460 47 47 HIS CB C 31.601 0.054 1 461 47 47 HIS CD2 C 119.496 0.014 1 462 47 47 HIS N N 118.453 0.051 1 463 48 48 TYR H H 7.993 0.006 1 464 48 48 TYR HA H 3.771 0.004 1 465 48 48 TYR HD1 H 6.482 0.001 3 466 48 48 TYR HD2 H 6.482 0.001 3 467 48 48 TYR HE1 H 6.416 0.034 3 468 48 48 TYR HE2 H 6.416 0.034 3 469 48 48 TYR C C 176.065 0.100 1 470 48 48 TYR CB C 37.242 0.035 1 471 48 48 TYR CD1 C 132.921 0.020 3 472 48 48 TYR CE1 C 116.840 0.035 3 473 48 48 TYR N N 128.932 0.027 1 474 49 49 ALA H H 7.840 0.003 1 475 49 49 ALA HA H 3.938 0.007 1 476 49 49 ALA HB H 1.147 0.002 1 477 49 49 ALA CA C 53.492 0.047 1 478 49 49 ALA CB C 18.361 0.075 1 479 49 49 ALA N N 125.452 0.033 1 480 50 50 GLY HA3 H 4.199 0.001 2 481 50 50 GLY C C 175.551 0.100 1 482 50 50 GLY CA C 45.555 0.035 1 483 51 51 TRP H H 8.068 0.003 1 484 51 51 TRP HA H 4.961 0.005 1 485 51 51 TRP HB2 H 3.058 0.002 2 486 51 51 TRP HB3 H 3.161 0.015 2 487 51 51 TRP HD1 H 6.761 0.002 1 488 51 51 TRP HE1 H 9.172 0.002 1 489 51 51 TRP CA C 55.104 0.005 1 490 51 51 TRP CB C 31.237 0.035 1 491 51 51 TRP CD1 C 124.332 0.035 1 492 51 51 TRP N N 122.122 0.018 1 493 51 51 TRP NE1 N 126.052 0.006 1 494 53 53 LYS HA H 4.539 0.001 1 495 53 53 LYS HB2 H 1.918 0.001 2 496 53 53 LYS HB3 H 1.918 0.001 2 497 53 53 LYS HG2 H 1.665 0.034 2 498 53 53 LYS HG3 H 1.665 0.034 2 499 53 53 LYS HD2 H 1.507 0.005 2 500 53 53 LYS HD3 H 1.507 0.005 2 501 53 53 LYS HE2 H 2.974 0.034 2 502 53 53 LYS HE3 H 2.974 0.034 2 503 53 53 LYS C C 178.701 0.100 1 504 53 53 LYS CA C 58.133 0.035 1 505 53 53 LYS CB C 32.367 0.071 1 506 53 53 LYS CG C 29.393 0.136 1 507 53 53 LYS CD C 24.571 0.112 1 508 53 53 LYS CE C 41.899 0.035 1 509 54 54 ASN H H 8.436 0.004 1 510 54 54 ASN HA H 4.358 0.006 1 511 54 54 ASN HB2 H 1.848 0.034 2 512 54 54 ASN HB3 H 2.362 0.034 2 513 54 54 ASN C C 176.691 0.100 1 514 54 54 ASN CA C 55.481 0.118 1 515 54 54 ASN CB C 37.442 0.035 1 516 54 54 ASN N N 117.944 0.045 1 517 55 55 TRP H H 7.625 0.007 1 518 55 55 TRP HA H 4.736 0.021 1 519 55 55 TRP HB2 H 3.447 0.004 2 520 55 55 TRP HB3 H 3.624 0.005 2 521 55 55 TRP HD1 H 7.366 0.006 1 522 55 55 TRP HE1 H 9.912 0.003 1 523 55 55 TRP C C 176.142 0.100 1 524 55 55 TRP CB C 30.414 0.078 1 525 55 55 TRP CD1 C 127.502 0.011 1 526 55 55 TRP N N 118.384 0.050 1 527 55 55 TRP NE1 N 127.765 0.014 1 528 56 56 ASP H H 7.554 0.005 1 529 56 56 ASP HA H 4.857 0.005 1 530 56 56 ASP HB2 H 2.055 0.003 2 531 56 56 ASP HB3 H 2.675 0.006 2 532 56 56 ASP C C 178.016 0.100 1 533 56 56 ASP CA C 55.569 0.124 1 534 56 56 ASP CB C 38.656 0.005 1 535 56 56 ASP N N 121.933 0.034 1 536 57 57 GLU H H 7.735 0.005 1 537 57 57 GLU HA H 4.833 0.016 1 538 57 57 GLU HB2 H 2.159 0.007 2 539 57 57 GLU HB3 H 2.159 0.007 2 540 57 57 GLU HG2 H 2.264 0.010 2 541 57 57 GLU HG3 H 2.696 0.009 2 542 57 57 GLU C C 175.753 0.100 1 543 57 57 GLU CA C 54.857 0.061 1 544 57 57 GLU CG C 34.174 0.076 1 545 57 57 GLU N N 117.357 0.034 1 546 58 58 TRP H H 8.842 0.003 1 547 58 58 TRP HA H 5.326 0.009 1 548 58 58 TRP HB2 H 3.229 0.006 2 549 58 58 TRP HB3 H 3.229 0.006 2 550 58 58 TRP HD1 H 7.490 0.007 1 551 58 58 TRP HE1 H 9.954 0.011 1 552 58 58 TRP HZ2 H 7.197 0.002 1 553 58 58 TRP C C 178.360 0.100 1 554 58 58 TRP CA C 57.439 0.035 1 555 58 58 TRP CB C 29.922 0.136 1 556 58 58 TRP CD1 C 127.975 0.041 1 557 58 58 TRP CZ2 C 114.632 0.021 1 558 58 58 TRP N N 122.189 0.030 1 559 58 58 TRP NE1 N 130.327 0.014 1 560 59 59 VAL H H 10.069 0.009 1 561 59 59 VAL HA H 4.952 0.008 1 562 59 59 VAL HB H 2.058 0.004 1 563 59 59 VAL HG1 H 1.032 0.004 1 564 59 59 VAL HG2 H 0.956 0.003 1 565 59 59 VAL CA C 58.253 0.088 1 566 59 59 VAL CB C 35.141 0.057 1 567 59 59 VAL CG1 C 21.941 0.067 2 568 59 59 VAL CG2 C 21.165 0.050 2 569 59 59 VAL N N 122.442 0.041 1 570 60 60 PRO HA H 5.031 0.008 1 571 60 60 PRO HB2 H 2.320 0.034 2 572 60 60 PRO HB3 H 2.320 0.034 2 573 60 60 PRO C C 179.825 0.100 1 574 60 60 PRO CA C 62.170 0.029 1 575 60 60 PRO CB C 33.050 0.147 1 576 60 60 PRO CG C 27.412 0.035 1 577 61 61 GLU H H 8.645 0.006 1 578 61 61 GLU HA H 4.052 0.016 1 579 61 61 GLU C C 177.060 0.100 1 580 61 61 GLU CA C 60.602 0.071 1 581 61 61 GLU N N 118.470 0.014 1 582 62 62 ASN H H 8.065 0.012 1 583 62 62 ASN HA H 4.685 0.001 1 584 62 62 ASN HB2 H 2.886 0.007 2 585 62 62 ASN HB3 H 2.982 0.002 2 586 62 62 ASN C C 177.720 0.100 1 587 62 62 ASN CA C 55.397 0.072 1 588 62 62 ASN CB C 37.544 0.004 1 589 62 62 ASN N N 109.601 0.076 1 590 63 63 ARG H H 8.186 0.004 1 591 63 63 ARG HA H 4.458 0.001 1 592 63 63 ARG HB2 H 2.579 0.008 2 593 63 63 ARG HB3 H 2.579 0.008 2 594 63 63 ARG HG2 H 1.799 0.016 2 595 63 63 ARG HG3 H 1.799 0.016 2 596 63 63 ARG HD2 H 3.307 0.015 2 597 63 63 ARG HD3 H 3.307 0.015 2 598 63 63 ARG C C 174.172 0.100 1 599 63 63 ARG CA C 56.806 0.035 1 600 63 63 ARG CB C 31.957 0.084 1 601 63 63 ARG CG C 28.043 0.148 1 602 63 63 ARG CD C 44.340 0.160 1 603 63 63 ARG N N 119.388 0.044 1 604 64 64 VAL H H 7.736 0.004 1 605 64 64 VAL HA H 4.130 0.004 1 606 64 64 VAL HB H 1.518 0.006 1 607 64 64 VAL HG1 H -0.499 0.007 1 608 64 64 VAL HG2 H 0.593 0.009 1 609 64 64 VAL C C 174.373 0.100 1 610 64 64 VAL CA C 62.217 0.030 1 611 64 64 VAL CB C 32.526 0.072 1 612 64 64 VAL CG1 C 20.920 0.031 2 613 64 64 VAL CG2 C 22.640 0.043 2 614 64 64 VAL N N 120.468 0.039 1 615 65 65 LEU H H 8.858 0.003 1 616 65 65 LEU HA H 4.860 0.034 1 617 65 65 LEU HB2 H 1.383 0.013 2 618 65 65 LEU HB3 H 1.534 0.034 2 619 65 65 LEU HG H 1.499 0.004 1 620 65 65 LEU HD1 H 0.559 0.017 1 621 65 65 LEU HD2 H 0.863 0.004 1 622 65 65 LEU C C 177.573 0.100 1 623 65 65 LEU CA C 52.867 0.035 1 624 65 65 LEU CB C 45.882 0.057 1 625 65 65 LEU CG C 26.904 0.086 1 626 65 65 LEU CD1 C 26.135 0.107 2 627 65 65 LEU CD2 C 24.025 0.038 2 628 65 65 LEU N N 124.312 0.028 1 629 66 66 LYS H H 8.577 0.003 1 630 66 66 LYS HA H 4.565 0.002 1 631 66 66 LYS C C 178.208 0.100 1 632 66 66 LYS CA C 54.712 0.035 1 633 66 66 LYS CB C 33.354 0.035 1 634 66 66 LYS CG C 23.945 0.035 1 635 66 66 LYS CD C 28.700 0.035 1 636 66 66 LYS N N 119.103 0.019 1 637 67 67 TYR H H 8.953 0.009 1 638 67 67 TYR HA H 3.988 0.005 1 639 67 67 TYR HB2 H 2.398 0.034 2 640 67 67 TYR HB3 H 3.366 0.007 2 641 67 67 TYR HD1 H 6.706 0.004 3 642 67 67 TYR HD2 H 6.706 0.004 3 643 67 67 TYR HE1 H 6.561 0.002 3 644 67 67 TYR HE2 H 6.561 0.002 3 645 67 67 TYR C C 174.986 0.100 1 646 67 67 TYR CA C 59.137 0.100 1 647 67 67 TYR CB C 38.365 0.088 1 648 67 67 TYR CD2 C 131.887 0.035 3 649 67 67 TYR CE2 C 118.142 0.015 3 650 67 67 TYR N N 123.006 0.026 1 651 68 68 ASN H H 7.058 0.003 1 652 68 68 ASN HA H 4.696 0.005 1 653 68 68 ASN HB2 H 2.973 0.034 2 654 68 68 ASN HB3 H 3.140 0.034 2 655 68 68 ASN C C 175.523 0.100 1 656 68 68 ASN CA C 51.472 0.110 1 657 68 68 ASN CB C 39.299 0.035 1 658 68 68 ASN N N 124.241 0.018 1 659 69 69 ASP H H 8.531 0.004 1 660 69 69 ASP HA H 4.202 0.008 1 661 69 69 ASP HB2 H 2.598 0.005 2 662 69 69 ASP HB3 H 2.598 0.005 2 663 69 69 ASP C C 179.461 0.100 1 664 69 69 ASP CA C 57.880 0.112 1 665 69 69 ASP CB C 40.983 0.089 1 666 69 69 ASP N N 118.358 0.027 1 667 70 70 ASP H H 8.169 0.004 1 668 70 70 ASP HA H 4.308 0.005 1 669 70 70 ASP HB2 H 2.519 0.005 2 670 70 70 ASP HB3 H 2.519 0.005 2 671 70 70 ASP C C 179.983 0.100 1 672 70 70 ASP CA C 57.543 0.095 1 673 70 70 ASP CB C 40.539 0.095 1 674 70 70 ASP N N 119.894 0.022 1 675 71 71 ASN H H 8.651 0.003 1 676 71 71 ASN HA H 4.620 0.002 1 677 71 71 ASN HB2 H 2.334 0.034 2 678 71 71 ASN HB3 H 2.721 0.034 2 679 71 71 ASN C C 178.683 0.100 1 680 71 71 ASN CA C 54.994 0.035 1 681 71 71 ASN CB C 38.329 0.092 1 682 71 71 ASN N N 119.689 0.024 1 683 72 72 VAL H H 8.263 0.006 1 684 72 72 VAL HA H 3.352 0.005 1 685 72 72 VAL HB H 1.998 0.004 1 686 72 72 VAL HG1 H 0.817 0.002 1 687 72 72 VAL HG2 H 0.635 0.002 1 688 72 72 VAL C C 179.626 0.100 1 689 72 72 VAL CA C 67.294 0.113 1 690 72 72 VAL CB C 31.853 0.063 1 691 72 72 VAL CG1 C 21.288 0.028 2 692 72 72 VAL CG2 C 23.871 0.098 2 693 72 72 VAL N N 123.638 0.022 1 694 73 73 LYS H H 7.765 0.003 1 695 73 73 LYS HA H 4.047 0.006 1 696 73 73 LYS HB2 H 1.924 0.007 2 697 73 73 LYS HB3 H 1.924 0.007 2 698 73 73 LYS HG2 H 1.400 0.011 2 699 73 73 LYS HG3 H 1.551 0.004 2 700 73 73 LYS HD2 H 1.675 0.004 2 701 73 73 LYS HD3 H 1.675 0.004 2 702 73 73 LYS HE2 H 2.955 0.007 2 703 73 73 LYS HE3 H 2.955 0.007 2 704 73 73 LYS C C 180.154 0.100 1 705 73 73 LYS CA C 59.880 0.107 1 706 73 73 LYS CB C 32.059 0.125 1 707 73 73 LYS CG C 25.441 0.108 1 708 73 73 LYS CD C 29.475 0.142 1 709 73 73 LYS CE C 42.219 0.191 1 710 73 73 LYS N N 121.004 0.032 1 711 74 74 ARG H H 7.674 0.005 1 712 74 74 ARG HA H 4.080 0.003 1 713 74 74 ARG HB2 H 1.904 0.034 2 714 74 74 ARG HB3 H 1.904 0.034 2 715 74 74 ARG HG2 H 1.531 0.013 2 716 74 74 ARG HG3 H 1.531 0.013 2 717 74 74 ARG HD2 H 3.052 0.002 2 718 74 74 ARG HD3 H 3.052 0.002 2 719 74 74 ARG C C 179.025 0.100 1 720 74 74 ARG CA C 58.979 0.035 1 721 74 74 ARG CB C 30.396 0.045 1 722 74 74 ARG CG C 26.764 0.013 1 723 74 74 ARG CD C 44.050 0.131 1 724 74 74 ARG N N 119.703 0.018 1 725 75 75 ARG H H 7.940 0.008 1 726 75 75 ARG HA H 3.733 0.006 1 727 75 75 ARG HB2 H 1.396 0.010 2 728 75 75 ARG HB3 H 1.396 0.010 2 729 75 75 ARG HG2 H 1.702 0.012 2 730 75 75 ARG HG3 H 1.702 0.012 2 731 75 75 ARG HD2 H 2.902 0.004 2 732 75 75 ARG HD3 H 2.902 0.004 2 733 75 75 ARG C C 179.431 0.100 1 734 75 75 ARG CA C 59.682 0.135 1 735 75 75 ARG CB C 29.737 0.035 1 736 75 75 ARG CG C 26.508 0.079 1 737 75 75 ARG CD C 43.876 0.077 1 738 75 75 ARG N N 119.121 0.028 1 739 76 76 GLN H H 8.017 0.009 1 740 76 76 GLN HA H 4.025 0.005 1 741 76 76 GLN HB2 H 2.093 0.003 2 742 76 76 GLN HB3 H 2.093 0.003 2 743 76 76 GLN HG2 H 2.394 0.034 2 744 76 76 GLN HG3 H 2.499 0.009 2 745 76 76 GLN C C 179.529 0.100 1 746 76 76 GLN CA C 58.707 0.117 1 747 76 76 GLN CB C 28.812 0.035 1 748 76 76 GLN CG C 34.049 0.120 1 749 76 76 GLN N N 118.873 0.020 1 750 77 77 GLU H H 8.316 0.003 1 751 77 77 GLU HB2 H 2.058 0.034 2 752 77 77 GLU HB3 H 2.058 0.034 2 753 77 77 GLU C C 180.403 0.100 1 754 77 77 GLU CA C 59.043 0.035 1 755 77 77 GLU CB C 29.802 0.035 1 756 77 77 GLU CG C 36.151 0.035 1 757 77 77 GLU N N 120.708 0.013 1 758 78 78 LEU H H 8.208 0.009 1 759 78 78 LEU HA H 4.106 0.002 1 760 78 78 LEU HB2 H 1.529 0.008 2 761 78 78 LEU HB3 H 1.780 0.005 2 762 78 78 LEU HG H 1.786 0.010 1 763 78 78 LEU HD1 H 0.970 0.008 1 764 78 78 LEU HD2 H 0.954 0.006 1 765 78 78 LEU C C 180.119 0.100 1 766 78 78 LEU CA C 57.698 0.140 1 767 78 78 LEU CB C 42.333 0.051 1 768 78 78 LEU CG C 27.411 0.018 1 769 78 78 LEU CD1 C 25.443 0.073 2 770 78 78 LEU CD2 C 23.328 0.043 2 771 78 78 LEU N N 120.223 0.015 1 772 79 79 ALA H H 7.799 0.004 1 773 79 79 ALA HA H 4.060 0.001 1 774 79 79 ALA HB H 1.447 0.005 1 775 79 79 ALA C C 180.866 0.100 1 776 79 79 ALA CA C 54.592 0.127 1 777 79 79 ALA CB C 18.249 0.047 1 778 79 79 ALA N N 120.746 0.020 1 779 80 80 ARG H H 7.735 0.003 1 780 80 80 ARG HA H 4.191 0.004 1 781 80 80 ARG HB2 H 1.939 0.006 2 782 80 80 ARG HB3 H 1.939 0.006 2 783 80 80 ARG HG2 H 1.682 0.034 2 784 80 80 ARG HG3 H 1.682 0.034 2 785 80 80 ARG HD2 H 3.208 0.005 2 786 80 80 ARG HD3 H 3.208 0.005 2 787 80 80 ARG C C 179.491 0.100 1 788 80 80 ARG CA C 58.248 0.092 1 789 80 80 ARG CB C 30.509 0.179 1 790 80 80 ARG CG C 27.398 0.064 1 791 80 80 ARG CD C 43.610 0.035 1 792 80 80 ARG N N 117.793 0.030 1 793 81 81 GLN H H 8.019 0.003 1 794 81 81 GLN HA H 4.218 0.034 1 795 81 81 GLN HB2 H 2.223 0.003 2 796 81 81 GLN HB3 H 2.223 0.003 2 797 81 81 GLN HG2 H 2.497 0.001 2 798 81 81 GLN HG3 H 2.497 0.001 2 799 81 81 GLN C C 178.306 0.100 1 800 81 81 GLN CA C 57.577 0.035 1 801 81 81 GLN CB C 29.209 0.035 1 802 81 81 GLN CG C 34.113 0.093 1 803 81 81 GLN N N 118.900 0.020 1 804 82 82 CYS H H 8.059 0.005 1 805 82 82 CYS HA H 4.548 0.004 1 806 82 82 CYS HB2 H 2.930 0.002 2 807 82 82 CYS HB3 H 3.038 0.001 2 808 82 82 CYS C C 176.106 0.100 1 809 82 82 CYS CA C 59.732 0.011 1 810 82 82 CYS CB C 28.405 0.015 1 811 82 82 CYS N N 116.462 0.035 1 812 83 83 GLY H H 8.000 0.004 1 813 83 83 GLY N N 109.160 0.001 1 stop_ save_