data_34462 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the modulator of repression (MOR) of the temperate bacteriophage TP901-1 from Lactococcus lactis ; _BMRB_accession_number 34462 _BMRB_flat_file_name bmr34462.str _Entry_type original _Submission_date 2019-12-11 _Accession_date 2019-12-11 _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 Rasmussen K. K. . 2 Blackledge M. . . 3 Herrmann T. . . 4 'Lo Leggio' L. . . 5 Jensen M. R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 435 "13C chemical shifts" 321 "15N chemical shifts" 76 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2020-08-03 original BMRB . stop_ _Original_release_date 2019-12-12 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of the modulator of repression (MOR) of the temperate bacteriophage TP901-1 from Lactococcus lactis ; _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 Rasmussen K. K. . 2 Blackledge M. . . 3 Herrmann T. . . 4 'Lo Leggio' L. . . 5 Jensen M. R. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD 0353 _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 MOR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label entity_1 $entity_1 stop_ _System_molecular_weight . _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity_1 _Molecular_mass 8422.644 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 74 _Mol_residue_sequence ; GSMSYDYSSLLGKITEKCGT QYNFAIAMGLSERTVSLKLN DKVTWKDDEILKAVHVLELN PQDIPKYFFNAKVH ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 MET 4 2 SER 5 3 TYR 6 4 ASP 7 5 TYR 8 6 SER 9 7 SER 10 8 LEU 11 9 LEU 12 10 GLY 13 11 LYS 14 12 ILE 15 13 THR 16 14 GLU 17 15 LYS 18 16 CYS 19 17 GLY 20 18 THR 21 19 GLN 22 20 TYR 23 21 ASN 24 22 PHE 25 23 ALA 26 24 ILE 27 25 ALA 28 26 MET 29 27 GLY 30 28 LEU 31 29 SER 32 30 GLU 33 31 ARG 34 32 THR 35 33 VAL 36 34 SER 37 35 LEU 38 36 LYS 39 37 LEU 40 38 ASN 41 39 ASP 42 40 LYS 43 41 VAL 44 42 THR 45 43 TRP 46 44 LYS 47 45 ASP 48 46 ASP 49 47 GLU 50 48 ILE 51 49 LEU 52 50 LYS 53 51 ALA 54 52 VAL 55 53 HIS 56 54 VAL 57 55 LEU 58 56 GLU 59 57 LEU 60 58 ASN 61 59 PRO 62 60 GLN 63 61 ASP 64 62 ILE 65 63 PRO 66 64 LYS 67 65 TYR 68 66 PHE 69 67 PHE 70 68 ASN 71 69 ALA 72 70 LYS 73 71 VAL 74 72 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_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 $entity_1 'Lactococcus phage TP901-1' 35345 Viruses . . . mor 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 $entity_1 'recombinant technology' . Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '700 uM [U-13C; U-15N] MOR, 90% H2O/10% D2O' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 700 uM '[U-13C; U-15N]' 'Tris buffer' 20 mM 'natural abundance' NaCl 100 mM 'natural abundance' 'dithiothreitol (DTT)' 1 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann, T. et al' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_software_2 _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure calculation' stop_ _Details . save_ save_software_3 _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_software_4 _Saveframe_category software _Name 'CcpNmr Analysis' _Version . loop_ _Vendor _Address _Electronic_address CCPN . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 950 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 700 _Details . save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'AVANCE III' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HCCH-TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_[1H-1H]_NOESY-15N-HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '[1H-1H] NOESY-15N-HSQC' _Sample_label $sample_1 save_ save_aliphatic_[1H-1H]-NOESY-13C-HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'aliphatic [1H-1H]-NOESY-13C-HSQC' _Sample_label $sample_1 save_ save_aromatic_[1H-1H]-NOESY-13C-HSQC_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'aromatic [1H-1H]-NOESY-13C-HSQC' _Sample_label $sample_1 save_ save_HNCO_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_HN(CO)CACB_7 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CACB _Sample_label $sample_1 save_ save_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _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 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio water C 13 protons ppm 4.774 internal indirect . . . 0.251449530 water H 1 protons ppm 4.774 internal direct . . . 1.000000000 water N 15 protons ppm 4.774 internal indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chemical_shifts_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label HCCH-TOCSY '[1H-1H] NOESY-15N-HSQC' 'aliphatic [1H-1H]-NOESY-13C-HSQC' 'aromatic [1H-1H]-NOESY-13C-HSQC' HNCO HN(CA)CO HN(CO)CACB HNCACB HSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chem_shift_reference_1 _Mol_system_component_name entity_1 _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 0 2 SER HA H 4.510 0.00 1 2 0 2 SER HB3 H 3.870 0.00 1 3 0 2 SER C C 174.134 0.00 1 4 0 2 SER CA C 58.334 0.00 1 5 0 2 SER CB C 63.932 0.00 1 6 1 3 MET H H 8.442 0.00 1 7 1 3 MET HA H 4.525 0.00 1 8 1 3 MET HB2 H 1.933 0.00 1 9 1 3 MET HB3 H 1.890 0.00 1 10 1 3 MET HG2 H 2.451 0.00 1 11 1 3 MET HG3 H 2.468 0.00 1 12 1 3 MET C C 175.186 0.00 1 13 1 3 MET CA C 54.985 0.00 1 14 1 3 MET CB C 33.050 0.00 1 15 1 3 MET CG C 31.875 0.00 1 16 1 3 MET N N 122.150 0.00 1 17 2 4 SER H H 8.142 0.00 1 18 2 4 SER HA H 4.574 0.00 1 19 2 4 SER HB2 H 3.739 0.00 1 20 2 4 SER HB3 H 3.706 0.00 1 21 2 4 SER C C 173.385 0.00 1 22 2 4 SER CA C 57.506 0.00 1 23 2 4 SER CB C 64.175 0.00 1 24 2 4 SER N N 117.409 0.00 1 25 3 5 TYR H H 8.486 0.00 1 26 3 5 TYR HA H 4.631 0.00 1 27 3 5 TYR HB2 H 2.503 0.00 1 28 3 5 TYR HB3 H 2.494 0.00 1 29 3 5 TYR HD1 H 7.002 0.00 3 30 3 5 TYR HD2 H 7.002 0.00 3 31 3 5 TYR HE1 H 6.842 0.00 3 32 3 5 TYR HE2 H 6.842 0.00 3 33 3 5 TYR C C 173.914 0.00 1 34 3 5 TYR CA C 57.496 0.00 1 35 3 5 TYR CB C 39.561 0.00 1 36 3 5 TYR CD2 C 133.246 0.00 1 37 3 5 TYR CE2 C 117.604 0.00 1 38 3 5 TYR N N 123.548 0.00 1 39 4 6 ASP H H 8.380 0.00 1 40 4 6 ASP HA H 4.621 0.00 1 41 4 6 ASP HB2 H 2.389 0.00 1 42 4 6 ASP HB3 H 2.736 0.00 1 43 4 6 ASP C C 176.877 0.00 1 44 4 6 ASP CA C 52.690 0.00 1 45 4 6 ASP CB C 42.236 0.00 1 46 4 6 ASP N N 120.039 0.00 1 47 5 7 TYR H H 8.849 0.00 1 48 5 7 TYR HA H 5.199 0.00 1 49 5 7 TYR HB2 H 3.502 0.00 1 50 5 7 TYR HB3 H 2.925 0.00 1 51 5 7 TYR HD1 H 7.198 0.00 3 52 5 7 TYR HD2 H 7.198 0.00 3 53 5 7 TYR HE1 H 6.934 0.00 3 54 5 7 TYR HE2 H 6.934 0.00 3 55 5 7 TYR C C 175.922 0.00 1 56 5 7 TYR CA C 58.163 0.00 1 57 5 7 TYR CB C 37.546 0.00 1 58 5 7 TYR CD2 C 133.078 0.00 1 59 5 7 TYR CE2 C 118.376 0.00 1 60 5 7 TYR N N 125.753 0.00 1 61 6 8 SER H H 8.615 0.00 1 62 6 8 SER HA H 4.113 0.00 1 63 6 8 SER HB2 H 3.984 0.00 1 64 6 8 SER HB3 H 3.895 0.00 1 65 6 8 SER C C 177.698 0.00 1 66 6 8 SER CA C 62.659 0.00 1 67 6 8 SER CB C 62.386 0.00 1 68 6 8 SER N N 117.218 0.00 1 69 7 9 SER H H 8.737 0.00 1 70 7 9 SER HA H 4.341 0.00 1 71 7 9 SER HB2 H 3.648 0.00 1 72 7 9 SER HB3 H 3.809 0.00 1 73 7 9 SER C C 176.944 0.00 1 74 7 9 SER CA C 61.849 0.00 1 75 7 9 SER CB C 62.093 0.00 1 76 7 9 SER N N 119.840 0.00 1 77 8 10 LEU H H 8.712 0.00 1 78 8 10 LEU HA H 3.885 0.00 1 79 8 10 LEU HB2 H 1.390 0.00 1 80 8 10 LEU HB3 H 1.960 0.00 1 81 8 10 LEU HG H 1.181 0.00 1 82 8 10 LEU HD1 H 0.177 0.00 1 83 8 10 LEU HD2 H 0.211 0.00 1 84 8 10 LEU C C 177.687 0.00 1 85 8 10 LEU CA C 58.146 0.00 1 86 8 10 LEU CB C 41.107 0.00 1 87 8 10 LEU CG C 26.726 0.00 1 88 8 10 LEU CD1 C 22.758 0.00 1 89 8 10 LEU CD2 C 22.758 0.00 1 90 8 10 LEU N N 126.700 0.00 1 91 9 11 LEU H H 8.854 0.00 1 92 9 11 LEU HA H 3.873 0.00 1 93 9 11 LEU HB2 H 1.656 0.00 1 94 9 11 LEU HB3 H 1.766 0.00 1 95 9 11 LEU HG H 1.682 0.00 1 96 9 11 LEU HD1 H 0.809 0.00 1 97 9 11 LEU HD2 H 0.891 0.00 1 98 9 11 LEU C C 179.809 0.00 1 99 9 11 LEU CA C 58.313 0.00 1 100 9 11 LEU CB C 41.159 0.00 1 101 9 11 LEU CG C 27.238 0.00 1 102 9 11 LEU CD2 C 24.434 0.00 1 103 9 11 LEU N N 119.469 0.00 1 104 10 12 GLY H H 7.978 0.00 1 105 10 12 GLY HA2 H 3.879 0.00 1 106 10 12 GLY HA3 H 3.951 0.00 1 107 10 12 GLY C C 176.188 0.00 1 108 10 12 GLY CA C 47.189 0.00 1 109 10 12 GLY N N 106.183 0.00 1 110 11 13 LYS H H 7.734 0.00 1 111 11 13 LYS HA H 4.252 0.00 1 112 11 13 LYS HB2 H 1.734 0.00 1 113 11 13 LYS HB3 H 1.955 0.00 1 114 11 13 LYS HG2 H 1.295 0.00 1 115 11 13 LYS HG3 H 1.312 0.00 1 116 11 13 LYS HD2 H 1.609 0.00 1 117 11 13 LYS HD3 H 1.809 0.00 1 118 11 13 LYS HE2 H 2.758 0.00 1 119 11 13 LYS HE3 H 2.901 0.00 1 120 11 13 LYS C C 177.991 0.00 1 121 11 13 LYS CA C 56.659 0.00 1 122 11 13 LYS CB C 31.109 0.00 1 123 11 13 LYS CG C 24.783 0.00 1 124 11 13 LYS CD C 27.131 0.00 1 125 11 13 LYS CE C 41.584 0.00 1 126 11 13 LYS N N 123.396 0.00 1 127 12 14 ILE H H 8.558 0.00 1 128 12 14 ILE HA H 3.190 0.00 1 129 12 14 ILE HB H 1.759 0.00 1 130 12 14 ILE HG12 H -0.451 0.00 1 131 12 14 ILE HG13 H 1.281 0.00 1 132 12 14 ILE HG2 H 0.426 0.00 1 133 12 14 ILE HD1 H 0.163 0.00 1 134 12 14 ILE C C 178.066 0.00 1 135 12 14 ILE CA C 66.044 0.00 1 136 12 14 ILE CB C 37.513 0.00 1 137 12 14 ILE CG1 C 29.741 0.00 1 138 12 14 ILE CG2 C 16.803 0.00 1 139 12 14 ILE CD1 C 15.199 0.00 1 140 12 14 ILE N N 120.992 0.00 1 141 13 15 THR H H 8.097 0.00 1 142 13 15 THR HA H 3.586 0.00 1 143 13 15 THR HB H 4.241 0.00 1 144 13 15 THR HG1 H 4.756 0.00 1 145 13 15 THR HG2 H 1.244 0.00 1 146 13 15 THR C C 176.496 0.00 1 147 13 15 THR CA C 66.673 0.00 1 148 13 15 THR CB C 68.443 0.00 1 149 13 15 THR CG2 C 21.509 0.00 1 150 13 15 THR N N 116.439 0.00 1 151 14 16 GLU H H 7.959 0.00 1 152 14 16 GLU HA H 3.946 0.00 1 153 14 16 GLU HB3 H 2.187 0.00 1 154 14 16 GLU HG2 H 2.389 0.00 1 155 14 16 GLU HG3 H 2.017 0.00 1 156 14 16 GLU C C 178.028 0.00 1 157 14 16 GLU CA C 59.533 0.00 1 158 14 16 GLU CB C 30.740 0.00 1 159 14 16 GLU CG C 35.621 0.00 1 160 14 16 GLU N N 121.777 0.00 1 161 15 17 LYS H H 8.379 0.00 1 162 15 17 LYS HA H 4.395 0.00 1 163 15 17 LYS HB2 H 2.004 0.00 1 164 15 17 LYS HB3 H 1.949 0.00 1 165 15 17 LYS HG2 H 1.528 0.00 1 166 15 17 LYS HG3 H 1.379 0.00 1 167 15 17 LYS HD2 H 1.643 0.00 1 168 15 17 LYS HD3 H 1.604 0.00 1 169 15 17 LYS HE2 H 2.803 0.00 1 170 15 17 LYS HE3 H 3.012 0.00 1 171 15 17 LYS C C 178.562 0.00 1 172 15 17 LYS CA C 56.118 0.00 1 173 15 17 LYS CB C 32.814 0.00 1 174 15 17 LYS CG C 24.632 0.00 1 175 15 17 LYS CD C 27.680 0.00 1 176 15 17 LYS CE C 41.832 0.00 1 177 15 17 LYS N N 114.075 0.00 1 178 16 18 CYS H H 8.504 0.00 1 179 16 18 CYS HA H 4.729 0.00 1 180 16 18 CYS HB2 H 2.779 0.00 1 181 16 18 CYS HB3 H 3.308 0.00 1 182 16 18 CYS HG H 2.229 0.00 1 183 16 18 CYS C C 175.647 0.00 1 184 16 18 CYS CA C 58.456 0.00 1 185 16 18 CYS CB C 30.368 0.00 1 186 16 18 CYS N N 114.180 0.00 1 187 17 19 GLY H H 7.988 0.00 1 188 17 19 GLY HA2 H 3.809 0.00 1 189 17 19 GLY HA3 H 4.737 0.00 1 190 17 19 GLY C C 174.840 0.00 1 191 17 19 GLY CA C 47.075 0.00 1 192 17 19 GLY N N 114.098 0.00 1 193 18 20 THR H H 7.786 0.00 1 194 18 20 THR HA H 4.741 0.00 1 195 18 20 THR HB H 4.669 0.00 1 196 18 20 THR HG1 H 5.456 0.00 1 197 18 20 THR HG2 H 1.299 0.00 1 198 18 20 THR C C 174.490 0.00 1 199 18 20 THR CA C 58.703 0.00 1 200 18 20 THR CB C 73.254 0.00 1 201 18 20 THR CG2 C 21.795 0.00 1 202 18 20 THR N N 109.633 0.00 1 203 19 21 GLN H H 9.090 0.00 1 204 19 21 GLN HA H 3.899 0.00 1 205 19 21 GLN HB2 H 2.208 0.00 1 206 19 21 GLN HB3 H 2.097 0.00 1 207 19 21 GLN HG2 H 2.112 0.00 1 208 19 21 GLN HG3 H 2.398 0.00 1 209 19 21 GLN HE21 H 7.536 0.00 1 210 19 21 GLN HE22 H 6.684 0.00 1 211 19 21 GLN C C 177.786 0.00 1 212 19 21 GLN CA C 59.747 0.00 1 213 19 21 GLN CB C 28.557 0.00 1 214 19 21 GLN CG C 35.322 0.00 1 215 19 21 GLN N N 120.592 0.00 1 216 19 21 GLN NE2 N 110.097 0.00 1 217 20 22 TYR H H 8.376 0.00 1 218 20 22 TYR HA H 3.985 0.00 1 219 20 22 TYR HB2 H 3.240 0.00 1 220 20 22 TYR HB3 H 2.855 0.00 1 221 20 22 TYR HD1 H 7.157 0.00 3 222 20 22 TYR HD2 H 7.157 0.00 3 223 20 22 TYR HE1 H 6.843 0.00 3 224 20 22 TYR HE2 H 6.843 0.00 3 225 20 22 TYR C C 176.065 0.00 1 226 20 22 TYR CA C 61.881 0.00 1 227 20 22 TYR CB C 38.080 0.00 1 228 20 22 TYR CD2 C 133.301 0.00 1 229 20 22 TYR CE2 C 118.222 0.00 1 230 20 22 TYR N N 120.604 0.00 1 231 21 23 ASN H H 7.930 0.00 1 232 21 23 ASN HA H 4.343 0.00 1 233 21 23 ASN HB2 H 2.977 0.00 1 234 21 23 ASN HB3 H 3.189 0.00 1 235 21 23 ASN HD21 H 7.042 0.00 1 236 21 23 ASN HD22 H 7.753 0.00 1 237 21 23 ASN C C 179.196 0.00 1 238 21 23 ASN CA C 55.456 0.00 1 239 21 23 ASN CB C 37.583 0.00 1 240 21 23 ASN N N 117.983 0.00 1 241 21 23 ASN ND2 N 110.477 0.00 1 242 22 24 PHE H H 7.810 0.00 1 243 22 24 PHE HA H 4.494 0.00 1 244 22 24 PHE HB2 H 3.234 0.00 1 245 22 24 PHE HB3 H 3.165 0.00 1 246 22 24 PHE HD1 H 7.208 0.00 1 247 22 24 PHE HD2 H 7.330 0.00 1 248 22 24 PHE HE1 H 7.208 0.00 3 249 22 24 PHE HE2 H 7.208 0.00 3 250 22 24 PHE HZ H 7.208 0.00 1 251 22 24 PHE C C 175.266 0.00 1 252 22 24 PHE CA C 60.721 0.00 1 253 22 24 PHE CB C 39.760 0.00 1 254 22 24 PHE CD2 C 132.130 0.00 1 255 22 24 PHE CE2 C 130.667 0.00 1 256 22 24 PHE CZ C 129.226 0.00 1 257 22 24 PHE N N 121.779 0.00 1 258 23 25 ALA H H 8.566 0.00 1 259 23 25 ALA HA H 3.415 0.00 1 260 23 25 ALA HB H 1.368 0.00 1 261 23 25 ALA C C 179.060 0.00 1 262 23 25 ALA CA C 56.188 0.00 1 263 23 25 ALA CB C 16.535 0.00 1 264 23 25 ALA N N 122.740 0.00 1 265 24 26 ILE H H 7.776 0.00 1 266 24 26 ILE HA H 3.687 0.00 1 267 24 26 ILE HB H 1.879 0.00 1 268 24 26 ILE HG12 H 1.023 0.00 1 269 24 26 ILE HG13 H 1.235 0.00 1 270 24 26 ILE HG2 H 0.812 0.00 1 271 24 26 ILE HD1 H 0.608 0.00 1 272 24 26 ILE C C 180.330 0.00 1 273 24 26 ILE CA C 63.318 0.00 1 274 24 26 ILE CB C 36.643 0.00 1 275 24 26 ILE CG1 C 27.605 0.00 1 276 24 26 ILE CG2 C 16.981 0.00 1 277 24 26 ILE CD1 C 10.898 0.00 1 278 24 26 ILE N N 116.438 0.00 1 279 25 27 ALA H H 7.707 0.00 1 280 25 27 ALA HA H 4.059 0.00 1 281 25 27 ALA HB H 1.484 0.00 1 282 25 27 ALA C C 179.417 0.00 1 283 25 27 ALA CA C 54.708 0.00 1 284 25 27 ALA CB C 18.413 0.00 1 285 25 27 ALA N N 123.603 0.00 1 286 26 28 MET H H 7.863 0.00 1 287 26 28 MET HA H 4.179 0.00 1 288 26 28 MET HB2 H 1.716 0.00 1 289 26 28 MET HB3 H 1.797 0.00 1 290 26 28 MET HG2 H 1.059 0.00 1 291 26 28 MET HG3 H 1.518 0.00 1 292 26 28 MET HE H 2.181 0.00 1 293 26 28 MET C C 177.033 0.00 1 294 26 28 MET CA C 54.228 0.00 1 295 26 28 MET CB C 31.594 0.00 1 296 26 28 MET CG C 32.721 0.00 1 297 26 28 MET CE C 16.524 0.00 1 298 26 28 MET N N 114.128 0.00 1 299 27 29 GLY H H 7.962 0.00 1 300 27 29 GLY HA2 H 3.819 0.00 1 301 27 29 GLY HA3 H 3.965 0.00 1 302 27 29 GLY C C 174.262 0.00 1 303 27 29 GLY CA C 46.131 0.00 1 304 27 29 GLY N N 109.705 0.00 1 305 28 30 LEU H H 7.821 0.00 1 306 28 30 LEU HA H 4.750 0.00 1 307 28 30 LEU HB2 H 1.359 0.00 1 308 28 30 LEU HB3 H 1.181 0.00 1 309 28 30 LEU HG H 1.414 0.00 1 310 28 30 LEU HD1 H 0.908 0.00 1 311 28 30 LEU HD2 H 0.603 0.00 1 312 28 30 LEU C C 179.411 0.00 1 313 28 30 LEU CA C 52.117 0.00 1 314 28 30 LEU CB C 47.281 0.00 1 315 28 30 LEU CG C 26.453 0.00 1 316 28 30 LEU CD1 C 25.660 0.00 1 317 28 30 LEU CD2 C 25.660 0.00 1 318 28 30 LEU N N 119.103 0.00 1 319 29 31 SER H H 8.326 0.00 1 320 29 31 SER HA H 4.465 0.00 1 321 29 31 SER HB2 H 4.302 0.00 1 322 29 31 SER HB3 H 4.000 0.00 1 323 29 31 SER C C 175.267 0.00 1 324 29 31 SER CA C 56.864 0.00 1 325 29 31 SER CB C 64.645 0.00 1 326 29 31 SER N N 114.699 0.00 1 327 30 32 GLU H H 9.208 0.00 1 328 30 32 GLU HA H 3.713 0.00 1 329 30 32 GLU HB2 H 2.065 0.00 1 330 30 32 GLU HB3 H 2.137 0.00 1 331 30 32 GLU HG2 H 2.214 0.00 1 332 30 32 GLU HG3 H 2.298 0.00 1 333 30 32 GLU C C 178.448 0.00 1 334 30 32 GLU CA C 60.365 0.00 1 335 30 32 GLU CB C 29.356 0.00 1 336 30 32 GLU CG C 36.882 0.00 1 337 30 32 GLU N N 123.610 0.00 1 338 31 33 ARG H H 8.427 0.00 1 339 31 33 ARG HA H 4.024 0.00 1 340 31 33 ARG HB2 H 1.873 0.00 1 341 31 33 ARG HB3 H 1.721 0.00 1 342 31 33 ARG HG2 H 1.540 0.00 1 343 31 33 ARG HG3 H 1.610 0.00 1 344 31 33 ARG HD2 H 3.155 0.00 1 345 31 33 ARG HD3 H 3.206 0.00 1 346 31 33 ARG C C 178.148 0.00 1 347 31 33 ARG CA C 58.931 0.00 1 348 31 33 ARG CB C 29.652 0.00 1 349 31 33 ARG CG C 26.795 0.00 1 350 31 33 ARG CD C 43.045 0.00 1 351 31 33 ARG N N 118.791 0.00 1 352 32 34 THR H H 7.853 0.00 1 353 32 34 THR HA H 3.733 0.00 1 354 32 34 THR HB H 4.191 0.00 1 355 32 34 THR HG2 H 1.094 0.00 1 356 32 34 THR C C 176.000 0.00 1 357 32 34 THR CA C 66.962 0.00 1 358 32 34 THR CB C 67.637 0.00 1 359 32 34 THR CG2 C 23.338 0.00 1 360 32 34 THR N N 117.107 0.00 1 361 33 35 VAL H H 7.923 0.00 1 362 33 35 VAL HA H 3.241 0.00 1 363 33 35 VAL HB H 2.230 0.00 1 364 33 35 VAL HG1 H 0.962 0.00 1 365 33 35 VAL HG2 H 1.142 0.00 1 366 33 35 VAL C C 176.800 0.00 1 367 33 35 VAL CA C 67.763 0.00 1 368 33 35 VAL CB C 31.384 0.00 1 369 33 35 VAL CG1 C 21.822 0.00 1 370 33 35 VAL CG2 C 21.822 0.00 1 371 33 35 VAL N N 120.091 0.00 1 372 34 36 SER H H 8.284 0.00 1 373 34 36 SER HA H 4.105 0.00 1 374 34 36 SER HB3 H 4.033 0.00 1 375 34 36 SER C C 177.280 0.00 1 376 34 36 SER CA C 62.038 0.00 1 377 34 36 SER CB C 62.792 0.00 1 378 34 36 SER N N 114.854 0.00 1 379 35 37 LEU H H 7.947 0.00 1 380 35 37 LEU HA H 4.034 0.00 1 381 35 37 LEU HB2 H 1.251 0.00 1 382 35 37 LEU HB3 H 1.950 0.00 1 383 35 37 LEU HG H 1.866 0.00 1 384 35 37 LEU HD1 H 0.810 0.00 1 385 35 37 LEU HD2 H 0.810 0.00 1 386 35 37 LEU C C 179.872 0.00 1 387 35 37 LEU CA C 58.264 0.00 1 388 35 37 LEU CB C 42.061 0.00 1 389 35 37 LEU CG C 26.647 0.00 1 390 35 37 LEU CD1 C 25.658 0.00 1 391 35 37 LEU CD2 C 25.658 0.00 1 392 35 37 LEU N N 120.796 0.00 1 393 36 38 LYS H H 7.632 0.00 1 394 36 38 LYS HA H 4.292 0.00 1 395 36 38 LYS HB2 H 0.951 0.00 1 396 36 38 LYS HB3 H -0.028 0.00 1 397 36 38 LYS HG2 H 0.703 0.00 1 398 36 38 LYS HG3 H 0.944 0.00 1 399 36 38 LYS HD3 H 0.348 0.00 1 400 36 38 LYS HE2 H 2.623 0.00 1 401 36 38 LYS HE3 H 2.216 0.00 1 402 36 38 LYS C C 179.958 0.00 1 403 36 38 LYS CA C 58.208 0.00 1 404 36 38 LYS CB C 30.847 0.00 1 405 36 38 LYS CG C 26.579 0.00 1 406 36 38 LYS CD C 28.276 0.00 1 407 36 38 LYS CE C 42.112 0.00 1 408 36 38 LYS N N 120.480 0.00 1 409 37 39 LEU H H 8.191 0.00 1 410 37 39 LEU HA H 4.070 0.00 1 411 37 39 LEU HB2 H 1.879 0.00 1 412 37 39 LEU HB3 H 1.539 0.00 1 413 37 39 LEU HG H 0.802 0.00 1 414 37 39 LEU HD1 H 0.798 0.00 1 415 37 39 LEU C C 176.820 0.00 1 416 37 39 LEU CA C 56.395 0.00 1 417 37 39 LEU CB C 41.661 0.00 1 418 37 39 LEU CG C 26.154 0.00 1 419 37 39 LEU CD1 C 23.160 0.00 1 420 37 39 LEU N N 118.349 0.00 1 421 38 40 ASN H H 7.572 0.00 1 422 38 40 ASN HA H 5.016 0.00 1 423 38 40 ASN HB2 H 2.693 0.00 1 424 38 40 ASN HB3 H 2.968 0.00 1 425 38 40 ASN HD21 H 6.923 0.00 1 426 38 40 ASN HD22 H 7.769 0.00 1 427 38 40 ASN C C 174.205 0.00 1 428 38 40 ASN CA C 53.163 0.00 1 429 38 40 ASN CB C 39.599 0.00 1 430 38 40 ASN N N 115.041 0.00 1 431 38 40 ASN ND2 N 113.881 0.00 1 432 39 41 ASP H H 7.942 0.00 1 433 39 41 ASP HA H 4.903 0.00 1 434 39 41 ASP HB2 H 2.746 0.00 1 435 39 41 ASP HB3 H 3.266 0.00 1 436 39 41 ASP C C 175.610 0.00 1 437 39 41 ASP CA C 56.008 0.00 1 438 39 41 ASP CB C 40.487 0.00 1 439 39 41 ASP N N 115.903 0.00 1 440 40 42 LYS H H 8.394 0.00 1 441 40 42 LYS HA H 4.403 0.00 1 442 40 42 LYS HB2 H 1.851 0.00 1 443 40 42 LYS HB3 H 1.928 0.00 1 444 40 42 LYS HG2 H 1.537 0.00 1 445 40 42 LYS HG3 H 1.396 0.00 1 446 40 42 LYS C C 176.854 0.00 1 447 40 42 LYS CA C 56.178 0.00 1 448 40 42 LYS CB C 33.253 0.00 1 449 40 42 LYS N N 114.830 0.00 1 450 41 43 VAL H H 7.122 0.00 1 451 41 43 VAL HA H 4.235 0.00 1 452 41 43 VAL HB H 1.526 0.00 1 453 41 43 VAL HG1 H 0.856 0.00 1 454 41 43 VAL HG2 H 0.914 0.00 1 455 41 43 VAL C C 174.963 0.00 1 456 41 43 VAL CA C 60.387 0.00 1 457 41 43 VAL CB C 35.285 0.00 1 458 41 43 VAL CG1 C 22.295 0.00 1 459 41 43 VAL CG2 C 21.114 0.00 1 460 41 43 VAL N N 118.155 0.00 1 461 42 44 THR H H 8.245 0.00 1 462 42 44 THR HA H 4.372 0.00 1 463 42 44 THR HB H 4.343 0.00 1 464 42 44 THR HG1 H 4.759 0.00 1 465 42 44 THR HG2 H 1.370 0.00 1 466 42 44 THR C C 176.436 0.00 1 467 42 44 THR CA C 62.206 0.00 1 468 42 44 THR CB C 70.184 0.00 1 469 42 44 THR CG2 C 22.330 0.00 1 470 42 44 THR N N 117.661 0.00 1 471 43 45 TRP H H 8.947 0.00 1 472 43 45 TRP HA H 4.313 0.00 1 473 43 45 TRP HB2 H 3.130 0.00 1 474 43 45 TRP HB3 H 3.183 0.00 1 475 43 45 TRP HD1 H 7.616 0.00 1 476 43 45 TRP HE3 H 6.813 0.00 1 477 43 45 TRP HZ2 H 6.936 0.00 1 478 43 45 TRP HZ3 H 7.035 0.00 1 479 43 45 TRP C C 176.306 0.00 1 480 43 45 TRP CA C 58.191 0.00 1 481 43 45 TRP CB C 29.401 0.00 1 482 43 45 TRP CD1 C 120.815 0.00 1 483 43 45 TRP CE3 C 119.991 0.00 1 484 43 45 TRP CZ2 C 113.516 0.00 1 485 43 45 TRP CZ3 C 121.728 0.00 1 486 43 45 TRP N N 124.426 0.00 1 487 44 46 LYS H H 8.953 0.00 1 488 44 46 LYS HA H 4.612 0.00 1 489 44 46 LYS HB2 H 1.590 0.00 1 490 44 46 LYS HB3 H 2.162 0.00 1 491 44 46 LYS HG2 H 1.460 0.00 1 492 44 46 LYS HG3 H 1.512 0.00 1 493 44 46 LYS HD3 H 1.680 0.00 1 494 44 46 LYS HE3 H 3.006 0.00 1 495 44 46 LYS C C 178.193 0.00 1 496 44 46 LYS CA C 54.906 0.00 1 497 44 46 LYS CB C 33.709 0.00 1 498 44 46 LYS CG C 25.465 0.00 1 499 44 46 LYS CD C 28.654 0.00 1 500 44 46 LYS CE C 42.006 0.00 1 501 44 46 LYS N N 123.199 0.00 1 502 45 47 ASP H H 9.050 0.00 1 503 45 47 ASP HA H 4.236 0.00 1 504 45 47 ASP HB3 H 2.682 0.00 1 505 45 47 ASP C C 178.173 0.00 1 506 45 47 ASP CA C 58.566 0.00 1 507 45 47 ASP CB C 40.138 0.00 1 508 45 47 ASP N N 123.264 0.00 1 509 46 48 ASP H H 8.936 0.00 1 510 46 48 ASP HA H 4.291 0.00 1 511 46 48 ASP HB2 H 2.700 0.00 1 512 46 48 ASP HB3 H 2.591 0.00 1 513 46 48 ASP C C 179.033 0.00 1 514 46 48 ASP CA C 56.442 0.00 1 515 46 48 ASP CB C 39.437 0.00 1 516 46 48 ASP N N 115.805 0.00 1 517 47 49 GLU H H 7.177 0.00 1 518 47 49 GLU HA H 4.049 0.00 1 519 47 49 GLU HB2 H 2.060 0.00 1 520 47 49 GLU HB3 H 2.969 0.00 1 521 47 49 GLU HG2 H 2.356 0.00 1 522 47 49 GLU HG3 H 2.409 0.00 1 523 47 49 GLU C C 178.259 0.00 1 524 47 49 GLU CA C 58.181 0.00 1 525 47 49 GLU CB C 30.164 0.00 1 526 47 49 GLU CG C 35.950 0.00 1 527 47 49 GLU N N 121.378 0.00 1 528 48 50 ILE H H 7.985 0.00 1 529 48 50 ILE HA H 2.780 0.00 1 530 48 50 ILE HB H 1.633 0.00 1 531 48 50 ILE HG12 H -0.469 0.00 1 532 48 50 ILE HG13 H 1.423 0.00 1 533 48 50 ILE HG2 H 0.012 0.00 1 534 48 50 ILE HD1 H 0.510 0.00 1 535 48 50 ILE C C 177.295 0.00 1 536 48 50 ILE CA C 65.573 0.00 1 537 48 50 ILE CB C 37.196 0.00 1 538 48 50 ILE CG1 C 28.742 0.00 1 539 48 50 ILE CG2 C 16.083 0.00 1 540 48 50 ILE CD1 C 13.228 0.00 1 541 48 50 ILE N N 120.704 0.00 1 542 49 51 LEU H H 7.461 0.00 1 543 49 51 LEU HA H 3.815 0.00 1 544 49 51 LEU HB2 H 1.691 0.00 1 545 49 51 LEU HB3 H 1.502 0.00 1 546 49 51 LEU HG H 1.670 0.00 1 547 49 51 LEU HD1 H 0.822 0.00 1 548 49 51 LEU HD2 H 0.853 0.00 1 549 49 51 LEU C C 179.442 0.00 1 550 49 51 LEU CA C 57.830 0.00 1 551 49 51 LEU CB C 41.178 0.00 1 552 49 51 LEU CG C 26.774 0.00 1 553 49 51 LEU CD1 C 22.838 0.00 1 554 49 51 LEU CD2 C 24.484 0.00 1 555 49 51 LEU N N 116.621 0.00 1 556 50 52 LYS H H 7.651 0.00 1 557 50 52 LYS HA H 4.139 0.00 1 558 50 52 LYS HB2 H 1.981 0.00 1 559 50 52 LYS HB3 H 1.905 0.00 1 560 50 52 LYS HG3 H 1.608 0.00 1 561 50 52 LYS HD2 H 1.767 0.00 1 562 50 52 LYS HD3 H 1.717 0.00 1 563 50 52 LYS HE2 H 2.971 0.00 1 564 50 52 LYS HE3 H 2.783 0.00 1 565 50 52 LYS C C 178.250 0.00 1 566 50 52 LYS CA C 59.540 0.00 1 567 50 52 LYS CB C 32.224 0.00 1 568 50 52 LYS CG C 25.387 0.00 1 569 50 52 LYS CD C 29.436 0.00 1 570 50 52 LYS CE C 42.128 0.00 1 571 50 52 LYS N N 120.399 0.00 1 572 51 53 ALA H H 8.608 0.00 1 573 51 53 ALA HA H 4.235 0.00 1 574 51 53 ALA HB H 1.614 0.00 1 575 51 53 ALA C C 179.378 0.00 1 576 51 53 ALA CA C 55.927 0.00 1 577 51 53 ALA CB C 18.175 0.00 1 578 51 53 ALA N N 122.421 0.00 1 579 52 54 VAL H H 8.421 0.00 1 580 52 54 VAL HA H 3.350 0.00 1 581 52 54 VAL HB H 2.310 0.00 1 582 52 54 VAL HG1 H 0.760 0.00 1 583 52 54 VAL HG2 H 0.925 0.00 1 584 52 54 VAL C C 177.514 0.00 1 585 52 54 VAL CA C 66.477 0.00 1 586 52 54 VAL CB C 31.219 0.00 1 587 52 54 VAL CG1 C 23.609 0.00 1 588 52 54 VAL CG2 C 23.609 0.00 1 589 52 54 VAL N N 117.556 0.00 1 590 53 55 HIS H H 7.430 0.00 1 591 53 55 HIS HA H 4.518 0.00 1 592 53 55 HIS HB2 H 3.437 0.00 1 593 53 55 HIS HB3 H 3.329 0.00 1 594 53 55 HIS HE1 H 8.418 0.00 1 595 53 55 HIS C C 178.503 0.00 1 596 53 55 HIS CA C 58.742 0.00 1 597 53 55 HIS CB C 29.254 0.00 1 598 53 55 HIS CE1 C 136.287 0.00 1 599 53 55 HIS N N 117.024 0.00 1 600 54 56 VAL H H 8.877 0.00 1 601 54 56 VAL HA H 3.590 0.00 1 602 54 56 VAL HB H 2.127 0.00 1 603 54 56 VAL HG1 H 0.910 0.00 1 604 54 56 VAL HG2 H 0.995 0.00 1 605 54 56 VAL C C 176.783 0.00 1 606 54 56 VAL CA C 66.100 0.00 1 607 54 56 VAL CB C 32.863 0.00 1 608 54 56 VAL CG1 C 21.544 0.00 1 609 54 56 VAL CG2 C 21.544 0.00 1 610 54 56 VAL N N 121.391 0.00 1 611 55 57 LEU H H 8.329 0.00 1 612 55 57 LEU HA H 4.120 0.00 1 613 55 57 LEU HB2 H 1.605 0.00 1 614 55 57 LEU HB3 H 1.264 0.00 1 615 55 57 LEU HG H 1.871 0.00 1 616 55 57 LEU HD1 H 0.681 0.00 1 617 55 57 LEU HD2 H 0.474 0.00 1 618 55 57 LEU C C 173.902 0.00 1 619 55 57 LEU CA C 53.783 0.00 1 620 55 57 LEU CB C 41.183 0.00 1 621 55 57 LEU CG C 26.700 0.00 1 622 55 57 LEU CD1 C 23.182 0.00 1 623 55 57 LEU CD2 C 23.182 0.00 1 624 55 57 LEU N N 113.908 0.00 1 625 56 58 GLU H H 7.483 0.00 1 626 56 58 GLU HA H 3.891 0.00 1 627 56 58 GLU HB2 H 2.112 0.00 1 628 56 58 GLU HB3 H 2.058 0.00 1 629 56 58 GLU HG2 H 2.186 0.00 1 630 56 58 GLU HG3 H 2.080 0.00 1 631 56 58 GLU C C 175.991 0.00 1 632 56 58 GLU CA C 56.695 0.00 1 633 56 58 GLU CB C 27.084 0.00 1 634 56 58 GLU CG C 36.909 0.00 1 635 56 58 GLU N N 115.646 0.00 1 636 57 59 LEU H H 8.249 0.00 1 637 57 59 LEU HA H 4.334 0.00 1 638 57 59 LEU HB2 H 1.486 0.00 1 639 57 59 LEU HB3 H 1.399 0.00 1 640 57 59 LEU HG H 1.429 0.00 1 641 57 59 LEU HD1 H 0.257 0.00 1 642 57 59 LEU HD2 H 0.354 0.00 1 643 57 59 LEU C C 175.898 0.00 1 644 57 59 LEU CA C 53.139 0.00 1 645 57 59 LEU CB C 42.333 0.00 1 646 57 59 LEU CG C 26.073 0.00 1 647 57 59 LEU CD1 C 24.276 0.00 1 648 57 59 LEU CD2 C 24.276 0.00 1 649 57 59 LEU N N 116.871 0.00 1 650 58 60 ASN H H 8.957 0.00 1 651 58 60 ASN HA H 4.985 0.00 1 652 58 60 ASN HB2 H 2.742 0.00 1 653 58 60 ASN HB3 H 2.938 0.00 1 654 58 60 ASN HD21 H 7.812 0.00 1 655 58 60 ASN HD22 H 7.024 0.00 1 656 58 60 ASN C C 175.639 0.00 1 657 58 60 ASN CA C 50.673 0.00 1 658 58 60 ASN CB C 39.130 0.00 1 659 58 60 ASN N N 120.681 0.00 1 660 58 60 ASN ND2 N 114.237 0.00 1 661 59 61 PRO HA H 4.091 0.00 1 662 59 61 PRO HB2 H 1.977 0.00 1 663 59 61 PRO HB3 H 2.321 0.00 1 664 59 61 PRO HG2 H 2.152 0.00 1 665 59 61 PRO HG3 H 1.962 0.00 1 666 59 61 PRO HD2 H 3.848 0.00 1 667 59 61 PRO HD3 H 3.957 0.00 1 668 59 61 PRO C C 178.714 0.00 1 669 59 61 PRO CA C 65.226 0.00 1 670 59 61 PRO CB C 31.699 0.00 1 671 59 61 PRO CG C 27.807 0.00 1 672 59 61 PRO CD C 50.672 0.00 1 673 60 62 GLN H H 8.683 0.00 1 674 60 62 GLN HA H 4.108 0.00 1 675 60 62 GLN HB2 H 2.063 0.00 1 676 60 62 GLN HB3 H 1.976 0.00 1 677 60 62 GLN HG2 H 2.435 0.00 1 678 60 62 GLN HG3 H 2.380 0.00 1 679 60 62 GLN HE21 H 7.588 0.00 1 680 60 62 GLN HE22 H 6.908 0.00 1 681 60 62 GLN C C 176.643 0.00 1 682 60 62 GLN CA C 57.898 0.00 1 683 60 62 GLN CB C 27.987 0.00 1 684 60 62 GLN CG C 33.989 0.00 1 685 60 62 GLN N N 116.267 0.00 1 686 60 62 GLN NE2 N 112.312 0.00 1 687 61 63 ASP H H 8.373 0.00 1 688 61 63 ASP HA H 4.898 0.00 1 689 61 63 ASP HB2 H 3.078 0.00 1 690 61 63 ASP HB3 H 2.945 0.00 1 691 61 63 ASP C C 176.704 0.00 1 692 61 63 ASP CA C 54.625 0.00 1 693 61 63 ASP CB C 41.824 0.00 1 694 61 63 ASP N N 117.019 0.00 1 695 62 64 ILE H H 7.561 0.00 1 696 62 64 ILE HA H 3.872 0.00 1 697 62 64 ILE HB H 2.076 0.00 1 698 62 64 ILE HG12 H 1.803 0.00 1 699 62 64 ILE HG13 H 0.758 0.00 1 700 62 64 ILE HG2 H 0.958 0.00 1 701 62 64 ILE HD1 H 0.919 0.00 1 702 62 64 ILE C C 174.778 0.00 1 703 62 64 ILE CA C 68.776 0.00 1 704 62 64 ILE CB C 36.500 0.00 1 705 62 64 ILE CG1 C 31.786 0.00 1 706 62 64 ILE CG2 C 17.481 0.00 1 707 62 64 ILE CD1 C 13.694 0.00 1 708 62 64 ILE N N 120.498 0.00 1 709 63 65 PRO HA H 4.458 0.00 1 710 63 65 PRO HB2 H 1.905 0.00 1 711 63 65 PRO HB3 H 2.469 0.00 1 712 63 65 PRO HG2 H 2.163 0.00 1 713 63 65 PRO HG3 H 2.003 0.00 1 714 63 65 PRO HD2 H 2.937 0.00 1 715 63 65 PRO HD3 H 3.717 0.00 1 716 63 65 PRO C C 178.070 0.00 1 717 63 65 PRO CA C 66.499 0.00 1 718 63 65 PRO CB C 30.903 0.00 1 719 63 65 PRO CG C 28.365 0.00 1 720 63 65 PRO CD C 49.898 0.00 1 721 64 66 LYS H H 7.240 0.00 1 722 64 66 LYS HA H 3.966 0.00 1 723 64 66 LYS HB2 H 1.602 0.00 1 724 64 66 LYS HB3 H 1.708 0.00 1 725 64 66 LYS HG2 H 1.159 0.00 1 726 64 66 LYS HG3 H 0.930 0.00 1 727 64 66 LYS HD3 H 1.445 0.00 1 728 64 66 LYS HE3 H 2.761 0.00 1 729 64 66 LYS C C 176.691 0.00 1 730 64 66 LYS CA C 58.099 0.00 1 731 64 66 LYS CB C 32.186 0.00 1 732 64 66 LYS CG C 24.584 0.00 1 733 64 66 LYS CD C 29.420 0.00 1 734 64 66 LYS CE C 41.964 0.00 1 735 64 66 LYS N N 115.058 0.00 1 736 65 67 TYR H H 7.501 0.00 1 737 65 67 TYR HA H 4.323 0.00 1 738 65 67 TYR HB2 H 2.164 0.00 1 739 65 67 TYR HB3 H 2.393 0.00 1 740 65 67 TYR HD1 H 6.810 0.00 3 741 65 67 TYR HD2 H 6.810 0.00 3 742 65 67 TYR HE1 H 6.627 0.00 3 743 65 67 TYR HE2 H 6.627 0.00 3 744 65 67 TYR C C 175.522 0.00 1 745 65 67 TYR CA C 59.866 0.00 1 746 65 67 TYR CB C 40.815 0.00 1 747 65 67 TYR CD1 C 132.450 0.00 1 748 65 67 TYR CE1 C 117.887 0.00 1 749 65 67 TYR N N 113.860 0.00 1 750 66 68 PHE H H 8.390 0.00 1 751 66 68 PHE HA H 4.334 0.00 1 752 66 68 PHE HB2 H 2.166 0.00 1 753 66 68 PHE HB3 H 2.296 0.00 1 754 66 68 PHE HD1 H 6.627 0.00 3 755 66 68 PHE HD2 H 6.627 0.00 3 756 66 68 PHE HE1 H 5.849 0.00 3 757 66 68 PHE HE2 H 5.849 0.00 3 758 66 68 PHE HZ H 6.350 0.00 1 759 66 68 PHE C C 173.689 0.00 1 760 66 68 PHE CA C 58.962 0.00 1 761 66 68 PHE CB C 39.974 0.00 1 762 66 68 PHE CD2 C 131.979 0.00 1 763 66 68 PHE CE2 C 130.112 0.00 1 764 66 68 PHE CZ C 128.410 0.00 1 765 66 68 PHE N N 114.118 0.00 1 766 67 69 PHE H H 7.320 0.00 1 767 67 69 PHE HA H 4.470 0.00 1 768 67 69 PHE HB2 H 3.305 0.00 1 769 67 69 PHE HB3 H 2.722 0.00 1 770 67 69 PHE HD1 H 7.020 0.00 3 771 67 69 PHE HD2 H 7.020 0.00 3 772 67 69 PHE HE1 H 7.180 0.00 3 773 67 69 PHE HE2 H 7.180 0.00 3 774 67 69 PHE C C 175.462 0.00 1 775 67 69 PHE CA C 55.782 0.00 1 776 67 69 PHE CB C 38.947 0.00 1 777 67 69 PHE CD1 C 131.950 0.00 1 778 67 69 PHE CE1 C 130.882 0.00 1 779 67 69 PHE N N 116.208 0.00 1 780 68 70 ASN H H 8.673 0.00 1 781 68 70 ASN HA H 4.729 0.00 1 782 68 70 ASN HB2 H 2.681 0.00 1 783 68 70 ASN HB3 H 3.044 0.00 1 784 68 70 ASN HD21 H 6.811 0.00 1 785 68 70 ASN HD22 H 7.335 0.00 1 786 68 70 ASN C C 173.970 0.00 1 787 68 70 ASN CA C 52.651 0.00 1 788 68 70 ASN CB C 38.246 0.00 1 789 68 70 ASN N N 121.231 0.00 1 790 68 70 ASN ND2 N 111.799 0.00 1 791 69 71 ALA H H 8.252 0.00 1 792 69 71 ALA HA H 4.342 0.00 1 793 69 71 ALA HB H 1.345 0.00 1 794 69 71 ALA C C 177.323 0.00 1 795 69 71 ALA CA C 52.453 0.00 1 796 69 71 ALA CB C 19.568 0.00 1 797 69 71 ALA N N 127.331 0.00 1 798 70 72 LYS H H 8.305 0.00 1 799 70 72 LYS HA H 4.285 0.00 1 800 70 72 LYS HB2 H 1.534 0.00 1 801 70 72 LYS HB3 H 1.709 0.00 1 802 70 72 LYS HG2 H 1.296 0.00 1 803 70 72 LYS HG3 H 1.327 0.00 1 804 70 72 LYS HD3 H 1.601 0.00 1 805 70 72 LYS HE3 H 2.921 0.00 1 806 70 72 LYS C C 176.173 0.00 1 807 70 72 LYS CA C 56.256 0.00 1 808 70 72 LYS CB C 33.194 0.00 1 809 70 72 LYS CG C 24.947 0.00 1 810 70 72 LYS CD C 29.157 0.00 1 811 70 72 LYS CE C 41.961 0.00 1 812 70 72 LYS N N 121.531 0.00 1 813 71 73 VAL H H 8.177 0.00 1 814 71 73 VAL HA H 4.098 0.00 1 815 71 73 VAL HB H 2.000 0.00 1 816 71 73 VAL HG1 H 0.868 0.00 1 817 71 73 VAL HG2 H 0.898 0.00 1 818 71 73 VAL C C 175.105 0.00 1 819 71 73 VAL CA C 62.240 0.00 1 820 71 73 VAL CB C 32.729 0.00 1 821 71 73 VAL CG1 C 20.764 0.00 1 822 71 73 VAL N N 122.228 0.00 1 823 72 74 HIS H H 8.003 0.00 1 824 72 74 HIS HA H 4.440 0.00 1 825 72 74 HIS HB2 H 3.178 0.00 1 826 72 74 HIS HB3 H 3.060 0.00 1 827 72 74 HIS HE1 H 8.293 0.00 1 828 72 74 HIS C C 178.879 0.00 1 829 72 74 HIS CA C 56.867 0.00 1 830 72 74 HIS CB C 30.344 0.00 1 831 72 74 HIS CE1 C 137.292 0.00 1 832 72 74 HIS N N 126.994 0.00 1 stop_ save_