data_6127 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the E. coli bacteriophage P1 encoded HOT protein: a homologue of the theta subunit of E. coli DNA polymerase III ; _BMRB_accession_number 6127 _BMRB_flat_file_name bmr6127.str _Entry_type original _Submission_date 2004-03-03 _Accession_date 2004-03-03 _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 DeRose E. F. . 2 Kirby T. W. . 3 Mueller G. A. . 4 Chikova A. K. . 5 Schaaper R. M. . 6 London R. E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 394 "13C chemical shifts" 341 "15N chemical shifts" 87 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-02-15 original author . stop_ _Original_release_date 2005-02-15 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Phage like it HOT: solution structure of the bacteriophage P1-encoded HOT protein, a homolog of the theta subunit of E. coli DNA polymerase III' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15576035 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 DeRose E. F. . 2 Kirby T. W. . 3 Mueller G. A. . 4 Chikova A. K. . 5 Schaaper R. M. . 6 London R. E. . stop_ _Journal_abbreviation Structure _Journal_volume 12 _Journal_issue 12 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 2221 _Page_last 2231 _Year 2004 _Details . loop_ _Keyword 'E. COLI BACTERIOPHAGE P1' 'HOMOLOGUE OF THETA' HOT 'E. COLI DNA POLYMERASE III' stop_ save_ ################################## # Molecular system description # ################################## save_system_P1 _Saveframe_category molecular_system _Mol_system_name 'p1 encoded protein' _Abbreviation_common 'p1 encoded protein' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'HOT protein' $P1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_P1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'p1 encoded protein' _Abbreviation_common 'p1 encoded protein' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 83 _Mol_residue_sequence ; MYDWNIAAKSQEERDKVNVD LAASGVAYKERLNIPVIAEQ VAREQPENLRTYFMERLRHY RQLSLQLPKGSDPAYQKDDA VKK ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 MET 2 1 TYR 3 2 ASP 4 3 TRP 5 4 ASN 6 5 ILE 7 6 ALA 8 7 ALA 9 8 LYS 10 9 SER 11 10 GLN 12 11 GLU 13 12 GLU 14 13 ARG 15 14 ASP 16 15 LYS 17 16 VAL 18 17 ASN 19 18 VAL 20 19 ASP 21 20 LEU 22 21 ALA 23 22 ALA 24 23 SER 25 24 GLY 26 25 VAL 27 26 ALA 28 27 TYR 29 28 LYS 30 29 GLU 31 30 ARG 32 31 LEU 33 32 ASN 34 33 ILE 35 34 PRO 36 35 VAL 37 36 ILE 38 37 ALA 39 38 GLU 40 39 GLN 41 40 VAL 42 41 ALA 43 42 ARG 44 43 GLU 45 44 GLN 46 45 PRO 47 46 GLU 48 47 ASN 49 48 LEU 50 49 ARG 51 50 THR 52 51 TYR 53 52 PHE 54 53 MET 55 54 GLU 56 55 ARG 57 56 LEU 58 57 ARG 59 58 HIS 60 59 TYR 61 60 ARG 62 61 GLN 63 62 LEU 64 63 SER 65 64 LEU 66 65 GLN 67 66 LEU 68 67 PRO 69 68 LYS 70 69 GLY 71 70 SER 72 71 ASP 73 72 PRO 74 73 ALA 75 74 TYR 76 75 GLN 77 76 LYS 78 77 ASP 79 78 ASP 80 79 ALA 81 80 VAL 82 81 LYS 83 82 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-10-26 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 1SE7 "Solution Structure Of The E. Coli Bacteriophage P1 Encoded Hot Protein: A Homologue Of The Theta Subunit Of E. Coli Dna Polymer" 100.00 83 100.00 100.00 8.95e-53 PDB 2IDO "Structure Of The E. Coli Pol Iii Epsilon-Hot Proofreading Complex" 100.00 83 100.00 100.00 8.95e-53 GB AAQ14071 "Hot [Enterobacteria phage P1]" 100.00 87 100.00 100.00 9.94e-53 GB AAQ14179 "Hot [Enterobacteria phage P1]" 100.00 87 100.00 100.00 9.94e-53 GB EHN41319 "DNA polymerase III theta subunit [Salmonella enterica subsp. enterica serovar Pomona str. ATCC 10729]" 100.00 83 100.00 100.00 8.95e-53 GB EHU11765 "hot [Escherichia coli DEC1C]" 100.00 83 98.80 98.80 9.22e-52 GB EII43590 "DNA polymerase III subunit theta [Escherichia coli 2.3916]" 100.00 83 98.80 98.80 9.22e-52 REF WP_001286531 "DNA polymerase III subunit theta [Escherichia coli]" 100.00 83 98.80 98.80 9.22e-52 REF WP_001667237 "MULTISPECIES: DNA polymerase III subunit theta [Enterobacteriaceae]" 100.00 83 100.00 100.00 8.95e-53 REF WP_024224114 "DNA polymerase III subunit theta [Escherichia coli]" 100.00 83 97.59 98.80 3.84e-51 REF YP_006567 "Hot [Enterobacteria phage P1]" 100.00 87 100.00 100.00 9.94e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $P1 'E. coli bacteriophage P1' . Bacteriophage . . . 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 $P1 'recombinant technology' 'E. coli' Escherichia coli BLR(DE3) PET30HOT 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 $P1 1.3 mM '[U-13C; U-15N]' Tris 5 mM . NaCl 100 mM . NaN3 5 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version '2.1 Rev 2002.044.17.08' loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Task 'data analysis' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label $sample_1 save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . pH temperature 298 . K 'ionic strength' 100 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'HOT protein' _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 2 TYR CA C 57.801 0.3 1 2 1 2 TYR HA H 4.402 0.03 1 3 1 2 TYR CB C 38.430 0.3 1 4 1 2 TYR HB2 H 2.726 0.03 2 5 1 2 TYR CD1 C 133.082 0.3 3 6 1 2 TYR HD1 H 6.901 0.03 3 7 1 2 TYR CE1 C 118.065 0.3 3 8 1 2 TYR HE1 H 6.696 0.03 3 9 1 2 TYR C C 174.904 0.3 1 10 2 3 ASP N N 122.767 0.3 1 11 2 3 ASP H H 8.163 0.03 1 12 2 3 ASP CA C 53.803 0.3 1 13 2 3 ASP HA H 4.509 0.03 1 14 2 3 ASP CB C 41.130 0.3 1 15 2 3 ASP HB3 H 2.635 0.03 2 16 2 3 ASP HB2 H 2.483 0.03 2 17 2 3 ASP C C 175.838 0.3 1 18 3 4 TRP N N 121.732 0.3 1 19 3 4 TRP H H 7.899 0.03 1 20 3 4 TRP CA C 57.774 0.3 1 21 3 4 TRP HA H 4.507 0.03 1 22 3 4 TRP CB C 29.143 0.3 1 23 3 4 TRP HB3 H 3.323 0.03 2 24 3 4 TRP HB2 H 3.262 0.03 2 25 3 4 TRP CD1 C 127.204 0.3 2 26 3 4 TRP HD1 H 7.277 0.03 1 27 3 4 TRP NE1 N 129.636 0.3 1 28 3 4 TRP HE1 H 10.168 0.03 3 29 3 4 TRP CZ2 C 114.632 0.3 3 30 3 4 TRP HZ2 H 7.385 0.03 3 31 3 4 TRP CH2 C 124.640 0.3 1 32 3 4 TRP HH2 H 7.146 0.03 1 33 3 4 TRP CZ3 C 122.034 0.3 2 34 3 4 TRP HZ3 H 7.121 0.03 2 35 3 4 TRP CE3 C 120.816 0.3 2 36 3 4 TRP HE3 H 7.614 0.03 2 37 3 4 TRP C C 176.293 0.3 1 38 4 5 ASN N N 119.463 0.3 1 39 4 5 ASN H H 8.191 0.03 1 40 4 5 ASN CA C 53.692 0.3 1 41 4 5 ASN HA H 4.567 0.03 1 42 4 5 ASN CB C 38.465 0.3 1 43 4 5 ASN HB3 H 2.689 0.03 2 44 4 5 ASN HB2 H 2.536 0.03 2 45 4 5 ASN ND2 N 112.886 0.3 1 46 4 5 ASN HD21 H 6.813 0.03 2 47 4 5 ASN HD22 H 7.602 0.03 2 48 4 5 ASN C C 175.564 0.3 1 49 5 6 ILE N N 120.403 0.3 1 50 5 6 ILE H H 7.775 0.03 1 51 5 6 ILE CA C 61.847 0.3 1 52 5 6 ILE HA H 3.994 0.03 1 53 5 6 ILE CB C 38.461 0.3 1 54 5 6 ILE HB H 1.853 0.03 1 55 5 6 ILE CG1 C 27.523 0.3 2 56 5 6 ILE HG13 H 1.427 0.03 9 57 5 6 ILE HG12 H 1.155 0.03 9 58 5 6 ILE CD1 C 13.051 0.3 1 59 5 6 ILE HD1 H 0.838 0.03 1 60 5 6 ILE CG2 C 17.483 0.3 2 61 5 6 ILE HG2 H 0.875 0.03 4 62 5 6 ILE C C 176.391 0.3 1 63 6 7 ALA N N 125.991 0.3 1 64 6 7 ALA H H 8.129 0.03 1 65 6 7 ALA CA C 53.038 0.3 1 66 6 7 ALA HA H 4.235 0.03 1 67 6 7 ALA CB C 18.976 0.3 1 68 6 7 ALA HB H 1.399 0.03 1 69 6 7 ALA C C 177.981 0.3 1 70 7 8 ALA N N 122.400 0.3 1 71 7 8 ALA H H 8.058 0.03 1 72 7 8 ALA CA C 53.047 0.3 1 73 7 8 ALA HA H 4.245 0.03 1 74 7 8 ALA CB C 19.009 0.3 1 75 7 8 ALA HB H 1.375 0.03 1 76 7 8 ALA C C 178.439 0.3 1 77 8 9 LYS N N 119.951 0.3 1 78 8 9 LYS H H 8.143 0.03 1 79 8 9 LYS CA C 56.706 0.3 1 80 8 9 LYS HA H 4.322 0.03 1 81 8 9 LYS CB C 33.095 0.3 1 82 8 9 LYS HB3 H 1.836 0.03 2 83 8 9 LYS HB2 H 1.753 0.03 2 84 8 9 LYS CG C 24.908 0.3 1 85 8 9 LYS HG2 H 1.466 0.03 2 86 8 9 LYS CD C 29.062 0.3 1 87 8 9 LYS HD2 H 1.626 0.03 2 88 8 9 LYS CE C 42.149 0.3 1 89 8 9 LYS HE2 H 2.942 0.03 2 90 8 9 LYS C C 177.096 0.3 1 91 9 10 SER N N 116.402 0.3 1 92 9 10 SER H H 8.319 0.03 1 93 9 10 SER CA C 58.493 0.3 1 94 9 10 SER HA H 4.415 0.03 1 95 9 10 SER CB C 64.135 0.3 1 96 9 10 SER HB3 H 4.151 0.03 2 97 9 10 SER HB2 H 3.967 0.03 2 98 9 10 SER C C 175.306 0.3 1 99 10 11 GLN N N 122.821 0.3 1 100 10 11 GLN H H 8.675 0.03 1 101 10 11 GLN CA C 58.253 0.3 1 102 10 11 GLN HA H 3.925 0.03 1 103 10 11 GLN CB C 28.419 0.3 1 104 10 11 GLN HB3 H 2.194 0.03 2 105 10 11 GLN HB2 H 2.081 0.03 2 106 10 11 GLN CG C 33.343 0.3 1 107 10 11 GLN HG2 H 2.413 0.03 2 108 10 11 GLN NE2 N 115.646 0.3 1 109 10 11 GLN HE21 H 7.422 0.03 2 110 10 11 GLN C C 177.008 0.3 1 111 11 12 GLU N N 119.006 0.3 1 112 11 12 GLU H H 8.429 0.03 1 113 11 12 GLU CA C 59.587 0.3 1 114 11 12 GLU HA H 4.142 0.03 1 115 11 12 GLU CB C 29.684 0.3 1 116 11 12 GLU HB2 H 2.038 0.03 2 117 11 12 GLU CG C 36.901 0.3 1 118 11 12 GLU HG2 H 2.242 0.03 2 119 11 12 GLU C C 178.548 0.3 1 120 12 13 GLU N N 118.465 0.3 1 121 12 13 GLU H H 7.815 0.03 1 122 12 13 GLU CA C 58.980 0.3 1 123 12 13 GLU HA H 3.988 0.03 1 124 12 13 GLU CB C 29.641 0.3 1 125 12 13 GLU HB2 H 2.078 0.03 2 126 12 13 GLU CG C 36.601 0.3 1 127 12 13 GLU HG3 H 2.348 0.03 2 128 12 13 GLU HG2 H 2.274 0.03 2 129 12 13 GLU C C 178.979 0.3 1 130 13 14 ARG N N 120.637 0.3 1 131 13 14 ARG H H 8.032 0.03 1 132 13 14 ARG CA C 57.305 0.3 1 133 13 14 ARG CB C 30.150 0.3 1 134 13 14 ARG HB2 H 1.927 0.03 2 135 13 14 ARG CG C 27.656 0.3 1 136 13 14 ARG HG3 H 1.761 0.03 2 137 13 14 ARG HG2 H 1.591 0.03 2 138 13 14 ARG CD C 43.591 0.3 1 139 13 14 ARG HD2 H 3.191 0.03 2 140 13 14 ARG C C 178.741 0.3 1 141 14 15 ASP N N 119.852 0.3 1 142 14 15 ASP H H 8.740 0.03 1 143 14 15 ASP CA C 57.490 0.3 1 144 14 15 ASP HA H 4.538 0.03 1 145 14 15 ASP CB C 40.330 0.3 1 146 14 15 ASP HB3 H 2.815 0.03 2 147 14 15 ASP HB2 H 2.519 0.03 2 148 14 15 ASP C C 178.723 0.3 1 149 15 16 LYS N N 119.283 0.3 1 150 15 16 LYS H H 7.968 0.03 1 151 15 16 LYS CA C 61.170 0.3 1 152 15 16 LYS HA H 3.848 0.03 1 153 15 16 LYS CB C 32.556 0.3 1 154 15 16 LYS HB2 H 1.821 0.03 2 155 15 16 LYS CG C 27.133 0.3 1 156 15 16 LYS HG2 H 0.745 0.03 2 157 15 16 LYS CD C 29.409 0.3 1 158 15 16 LYS HD3 H 1.345 0.03 2 159 15 16 LYS HD2 H 1.235 0.03 2 160 15 16 LYS CE C 41.307 0.3 1 161 15 16 LYS HE2 H 2.306 0.03 2 162 15 16 LYS C C 178.642 0.3 1 163 16 17 VAL N N 119.717 0.3 1 164 16 17 VAL H H 7.730 0.03 1 165 16 17 VAL CA C 66.308 0.3 1 166 16 17 VAL HA H 3.885 0.03 1 167 16 17 VAL CB C 31.795 0.3 1 168 16 17 VAL HB H 2.295 0.03 1 169 16 17 VAL CG2 C 22.638 0.3 2 170 16 17 VAL HG2 H 1.116 0.03 4 171 16 17 VAL CG1 C 21.068 0.3 2 172 16 17 VAL HG1 H 0.990 0.03 4 173 16 17 VAL C C 179.474 0.3 1 174 17 18 ASN N N 119.374 0.3 1 175 17 18 ASN H H 7.923 0.03 1 176 17 18 ASN CA C 56.261 0.3 1 177 17 18 ASN HA H 4.665 0.03 1 178 17 18 ASN CB C 37.939 0.3 1 179 17 18 ASN HB3 H 3.062 0.03 2 180 17 18 ASN HB2 H 2.955 0.03 2 181 17 18 ASN ND2 N 112.899 0.3 1 182 17 18 ASN HD21 H 6.948 0.03 2 183 17 18 ASN HD22 H 7.851 0.03 2 184 17 18 ASN C C 178.530 0.3 1 185 18 19 VAL N N 123.808 0.3 1 186 18 19 VAL H H 8.617 0.03 1 187 18 19 VAL CA C 66.427 0.3 1 188 18 19 VAL HA H 4.071 0.03 1 189 18 19 VAL CB C 32.000 0.3 1 190 18 19 VAL HB H 2.462 0.03 1 191 18 19 VAL CG1 C 23.888 0.3 2 192 18 19 VAL HG1 H 1.524 0.03 4 193 18 19 VAL C C 177.844 0.3 1 194 19 20 ASP N N 120.148 0.3 1 195 19 20 ASP H H 8.622 0.03 1 196 19 20 ASP CA C 58.566 0.3 1 197 19 20 ASP HA H 4.302 0.03 1 198 19 20 ASP CB C 42.849 0.3 1 199 19 20 ASP HB3 H 3.258 0.03 2 200 19 20 ASP HB2 H 3.030 0.03 2 201 19 20 ASP C C 177.789 0.3 1 202 20 21 LEU N N 118.297 0.3 1 203 20 21 LEU H H 7.985 0.03 1 204 20 21 LEU CA C 58.035 0.3 1 205 20 21 LEU HA H 3.988 0.03 1 206 20 21 LEU CB C 42.048 0.3 1 207 20 21 LEU HB3 H 1.798 0.03 2 208 20 21 LEU HB2 H 2.022 0.03 2 209 20 21 LEU CG C 27.670 0.3 1 210 20 21 LEU HG H 1.910 0.03 1 211 20 21 LEU CD1 C 25.030 0.3 1 212 20 21 LEU HD1 H 0.967 0.03 2 213 21 22 ALA N N 122.551 0.3 1 214 21 22 ALA H H 8.162 0.03 1 215 21 22 ALA CA C 55.478 0.3 1 216 21 22 ALA HA H 4.031 0.03 1 217 21 22 ALA CB C 17.623 0.3 1 218 21 22 ALA HB H 1.657 0.03 1 219 21 22 ALA C C 179.254 0.3 1 220 22 23 ALA N N 120.136 0.3 1 221 22 23 ALA H H 8.328 0.03 1 222 22 23 ALA CA C 55.568 0.3 1 223 22 23 ALA HA H 3.743 0.03 1 224 22 23 ALA CB C 18.034 0.3 1 225 22 23 ALA HB H 1.228 0.03 1 226 22 23 ALA C C 178.977 0.3 1 227 23 24 SER N N 113.365 0.3 1 228 23 24 SER H H 7.981 0.03 1 229 23 24 SER CA C 61.578 0.3 1 230 23 24 SER CB C 61.726 0.3 1 231 23 24 SER HB2 H 3.147 0.03 2 232 23 24 SER C C 175.780 0.3 1 233 24 25 GLY N N 109.466 0.3 1 234 24 25 GLY H H 8.332 0.03 1 235 24 25 GLY CA C 47.303 0.3 1 236 24 25 GLY HA3 H 3.847 0.03 2 237 24 25 GLY HA2 H 3.475 0.03 2 238 24 25 GLY C C 176.493 0.3 1 239 25 26 VAL N N 122.434 0.3 1 240 25 26 VAL H H 8.384 0.03 1 241 25 26 VAL CA C 66.903 0.3 1 242 25 26 VAL HA H 3.474 0.03 1 243 25 26 VAL CB C 31.380 0.3 1 244 25 26 VAL HB H 2.262 0.03 1 245 25 26 VAL CG2 C 25.332 0.3 2 246 25 26 VAL HG2 H 1.385 0.03 4 247 25 26 VAL CG1 C 22.907 0.3 2 248 25 26 VAL HG1 H 0.934 0.03 4 249 25 26 VAL C C 181.109 0.3 1 250 26 27 ALA N N 120.461 0.3 1 251 26 27 ALA H H 7.860 0.03 1 252 26 27 ALA CA C 54.884 0.3 1 253 26 27 ALA HA H 3.947 0.03 1 254 26 27 ALA CB C 18.630 0.3 1 255 26 27 ALA HB H 1.335 0.03 1 256 26 27 ALA C C 180.262 0.3 1 257 27 28 TYR N N 118.953 0.3 1 258 27 28 TYR H H 8.055 0.03 1 259 27 28 TYR CA C 58.981 0.3 1 260 27 28 TYR HA H 3.693 0.03 1 261 27 28 TYR CB C 37.410 0.3 1 262 27 28 TYR HB3 H 2.936 0.03 2 263 27 28 TYR HB2 H 2.616 0.03 2 264 27 28 TYR CD1 C 132.754 0.3 3 265 27 28 TYR HD1 H 6.780 0.03 3 266 27 28 TYR CE1 C 116.882 0.3 3 267 27 28 TYR HE1 H 6.435 0.03 3 268 27 28 TYR C C 176.888 0.3 1 269 28 29 LYS N N 117.451 0.3 1 270 28 29 LYS H H 7.882 0.03 1 271 28 29 LYS CA C 61.550 0.3 1 272 28 29 LYS HA H 3.554 0.03 1 273 28 29 LYS CB C 32.002 0.3 1 274 28 29 LYS HB2 H 1.889 0.03 2 275 28 29 LYS C C 178.639 0.3 1 276 29 30 GLU N N 116.693 0.3 1 277 29 30 GLU H H 8.529 0.03 1 278 29 30 GLU CA C 59.170 0.3 1 279 29 30 GLU HA H 4.053 0.03 1 280 29 30 GLU CB C 29.894 0.3 1 281 29 30 GLU HB2 H 1.872 0.03 2 282 29 30 GLU CG C 36.955 0.3 1 283 29 30 GLU HG2 H 2.112 0.03 2 284 29 30 GLU C C 176.913 0.3 1 285 30 31 ARG N N 120.461 0.3 1 286 30 31 ARG H H 7.860 0.03 1 287 30 31 ARG CA C 57.505 0.3 1 288 30 31 ARG HA H 4.147 0.03 1 289 30 31 ARG CB C 29.575 0.3 1 290 30 31 ARG HB2 H 2.066 0.03 2 291 30 31 ARG CG C 26.767 0.3 1 292 30 31 ARG HG2 H 1.823 0.03 2 293 30 31 ARG CD C 43.185 0.3 1 294 30 31 ARG HD2 H 3.102 0.03 2 295 30 31 ARG C C 177.328 0.3 1 296 31 32 LEU N N 117.844 0.3 1 297 31 32 LEU H H 7.730 0.03 1 298 31 32 LEU CA C 54.427 0.3 1 299 31 32 LEU HA H 4.146 0.03 1 300 31 32 LEU CB C 42.094 0.3 1 301 31 32 LEU HB3 H 1.544 0.03 2 302 31 32 LEU CG C 27.401 0.3 1 303 31 32 LEU HG H 1.237 0.03 1 304 31 32 LEU CD1 C 22.754 0.3 2 305 31 32 LEU HD1 H 0.590 0.03 4 306 31 32 LEU CD2 C 25.047 0.3 2 307 31 32 LEU HD2 H 0.134 0.03 4 308 31 32 LEU C C 175.885 0.3 1 309 32 33 ASN N N 115.705 0.3 1 310 32 33 ASN H H 7.855 0.03 1 311 32 33 ASN CA C 54.429 0.3 1 312 32 33 ASN HA H 4.291 0.03 1 313 32 33 ASN CB C 37.080 0.3 1 314 32 33 ASN HB3 H 3.157 0.03 2 315 32 33 ASN HB2 H 2.801 0.03 2 316 32 33 ASN ND2 N 112.000 0.3 1 317 32 33 ASN HD21 H 6.763 0.03 2 318 32 33 ASN HD22 H 7.473 0.03 2 319 32 33 ASN C C 174.369 0.3 1 320 33 34 ILE N N 122.282 0.3 1 321 33 34 ILE H H 8.615 0.03 1 322 33 34 ILE CA C 58.843 0.3 1 323 33 34 ILE HA H 4.421 0.03 1 324 33 34 ILE CB C 39.703 0.3 1 325 33 34 ILE HB H 1.529 0.03 1 326 33 34 ILE CD1 C 14.351 0.3 1 327 33 34 ILE HD1 H 0.965 0.03 1 328 33 34 ILE CG2 C 16.964 0.3 1 329 33 34 ILE HG2 H 1.002 0.03 1 330 34 35 PRO CA C 64.753 0.3 1 331 34 35 PRO HA H 4.172 0.03 1 332 34 35 PRO CB C 32.042 0.3 1 333 34 35 PRO HB3 H 2.189 0.03 2 334 34 35 PRO HB2 H 2.105 0.03 2 335 34 35 PRO CG C 27.766 0.3 1 336 34 35 PRO HG2 H 1.890 0.03 2 337 34 35 PRO CD C 51.225 0.3 1 338 34 35 PRO HD2 H 3.949 0.03 2 339 34 35 PRO C C 175.931 0.3 1 340 35 36 VAL N N 121.744 0.3 1 341 35 36 VAL H H 7.738 0.03 1 342 35 36 VAL CA C 61.168 0.3 1 343 35 36 VAL HA H 4.230 0.03 1 344 35 36 VAL CB C 32.570 0.3 1 345 35 36 VAL HB H 2.324 0.03 1 346 35 36 VAL CG2 C 23.078 0.3 2 347 35 36 VAL HG2 H 0.994 0.03 4 348 35 36 VAL CG1 C 20.063 0.3 2 349 35 36 VAL HG1 H 1.008 0.03 4 350 35 36 VAL C C 172.040 0.3 1 351 36 37 ILE N N 127.731 0.3 1 352 36 37 ILE H H 8.594 0.03 1 353 36 37 ILE CA C 59.570 0.3 1 354 36 37 ILE HA H 4.468 0.03 1 355 36 37 ILE CB C 37.786 0.3 1 356 36 37 ILE HB H 1.921 0.03 1 357 36 37 ILE CG1 C 26.629 0.3 2 358 36 37 ILE HG12 H 1.475 0.03 9 359 36 37 ILE CD1 C 12.631 0.3 1 360 36 37 ILE HD1 H 0.852 0.03 1 361 36 37 ILE CG2 C 18.470 0.3 2 362 36 37 ILE HG2 H 1.021 0.03 4 363 36 37 ILE C C 176.937 0.3 1 364 37 38 ALA N N 132.313 0.3 1 365 37 38 ALA H H 9.329 0.03 1 366 37 38 ALA CA C 56.936 0.3 1 367 37 38 ALA HA H 3.879 0.03 1 368 37 38 ALA CB C 18.924 0.3 1 369 37 38 ALA HB H 1.498 0.03 1 370 37 38 ALA C C 178.881 0.3 1 371 38 39 GLU N N 114.961 0.3 1 372 38 39 GLU H H 9.332 0.03 1 373 38 39 GLU CA C 59.926 0.3 1 374 38 39 GLU HA H 4.021 0.03 1 375 38 39 GLU CB C 29.328 0.3 1 376 38 39 GLU HB2 H 2.053 0.03 2 377 38 39 GLU CG C 36.820 0.3 1 378 38 39 GLU HG3 H 2.423 0.03 2 379 38 39 GLU HG2 H 2.286 0.03 2 380 38 39 GLU C C 178.604 0.3 1 381 39 40 GLN N N 117.853 0.3 1 382 39 40 GLN H H 7.188 0.03 1 383 39 40 GLN CA C 58.035 0.3 1 384 39 40 GLN HA H 4.019 0.03 1 385 39 40 GLN CB C 28.280 0.3 1 386 39 40 GLN HB2 H 2.035 0.03 2 387 39 40 GLN CG C 33.811 0.3 1 388 39 40 GLN HG2 H 2.349 0.03 2 389 39 40 GLN NE2 N 112.052 0.3 1 390 39 40 GLN HE21 H 6.828 0.03 2 391 39 40 GLN HE22 H 7.629 0.03 2 392 39 40 GLN C C 178.082 0.3 1 393 40 41 VAL N N 120.368 0.3 1 394 40 41 VAL H H 7.531 0.03 1 395 40 41 VAL CA C 65.987 0.3 1 396 40 41 VAL HA H 3.512 0.03 1 397 40 41 VAL CB C 31.406 0.3 1 398 40 41 VAL CG2 C 22.675 0.3 1 399 40 41 VAL HG2 H 0.723 0.03 2 400 40 41 VAL CG1 C 22.286 0.3 1 401 40 41 VAL HG1 H 0.952 0.03 2 402 40 41 VAL C C 179.839 0.3 1 403 41 42 ALA N N 122.465 0.3 1 404 41 42 ALA H H 8.452 0.03 1 405 41 42 ALA CA C 55.310 0.3 1 406 41 42 ALA HA H 2.895 0.03 1 407 41 42 ALA CB C 18.743 0.3 1 408 41 42 ALA HB H 1.449 0.03 1 409 41 42 ALA C C 179.452 0.3 1 410 42 43 ARG N N 113.319 0.3 1 411 42 43 ARG H H 6.988 0.03 1 412 42 43 ARG CA C 58.168 0.3 1 413 42 43 ARG HA H 3.871 0.03 1 414 42 43 ARG CB C 30.110 0.3 1 415 42 43 ARG HB2 H 1.926 0.03 2 416 42 43 ARG CG C 28.102 0.3 1 417 42 43 ARG HG2 H 1.711 0.03 2 418 42 43 ARG CD C 43.571 0.3 1 419 42 43 ARG HD2 H 3.195 0.03 2 420 42 43 ARG C C 176.601 0.3 1 421 43 44 GLU N N 115.884 0.3 1 422 43 44 GLU H H 7.286 0.03 1 423 43 44 GLU CA C 55.744 0.3 1 424 43 44 GLU HA H 4.293 0.03 1 425 43 44 GLU CB C 29.487 0.3 1 426 43 44 GLU HB2 H 1.925 0.03 2 427 43 44 GLU CG C 35.681 0.3 1 428 43 44 GLU HG3 H 2.445 0.03 2 429 43 44 GLU HG2 H 2.289 0.03 2 430 43 44 GLU C C 176.953 0.3 1 431 44 45 GLN N N 118.081 0.3 1 432 44 45 GLN H H 7.356 0.03 1 433 44 45 GLN CA C 52.187 0.3 1 434 44 45 GLN HA H 4.431 0.03 1 435 44 45 GLN CB C 25.405 0.3 1 436 45 46 PRO CA C 63.243 0.3 1 437 45 46 PRO HA H 4.343 0.03 1 438 45 46 PRO CB C 32.030 0.3 1 439 45 46 PRO HB3 H 2.466 0.03 2 440 45 46 PRO HB2 H 1.800 0.03 2 441 45 46 PRO CG C 28.299 0.3 1 442 45 46 PRO HG3 H 2.079 0.03 2 443 45 46 PRO HG2 H 1.974 0.03 2 444 45 46 PRO CD C 50.332 0.3 1 445 45 46 PRO HD2 H 3.830 0.03 2 446 45 46 PRO C C 178.433 0.3 1 447 46 47 GLU N N 124.195 0.3 1 448 46 47 GLU H H 8.902 0.03 1 449 46 47 GLU CA C 60.588 0.3 1 450 46 47 GLU HA H 3.648 0.03 1 451 46 47 GLU CB C 29.980 0.3 1 452 46 47 GLU HB2 H 2.077 0.03 2 453 46 47 GLU CG C 36.001 0.3 1 454 46 47 GLU HG2 H 2.308 0.03 2 455 46 47 GLU C C 177.909 0.3 1 456 47 48 ASN N N 113.761 0.3 1 457 47 48 ASN H H 8.912 0.03 1 458 47 48 ASN CA C 54.532 0.3 1 459 47 48 ASN HA H 4.665 0.03 1 460 47 48 ASN CB C 36.981 0.3 1 461 47 48 ASN HB3 H 2.955 0.03 2 462 47 48 ASN HB2 H 2.852 0.03 2 463 47 48 ASN ND2 N 113.210 0.3 1 464 47 48 ASN HD21 H 7.366 0.03 2 465 47 48 ASN HD22 H 7.744 0.03 2 466 47 48 ASN C C 176.052 0.3 1 467 48 49 LEU N N 119.251 0.3 1 468 48 49 LEU H H 8.269 0.03 1 469 48 49 LEU CA C 53.987 0.3 1 470 48 49 LEU HA H 5.053 0.03 1 471 48 49 LEU CB C 44.186 0.3 1 472 48 49 LEU HB3 H 2.159 0.03 2 473 48 49 LEU HB2 H 1.629 0.03 2 474 48 49 LEU CG C 27.093 0.3 1 475 48 49 LEU HG H 0.910 0.03 1 476 48 49 LEU CD1 C 23.139 0.3 2 477 48 49 LEU HD1 H 0.778 0.03 4 478 48 49 LEU C C 176.625 0.3 1 479 49 50 ARG N N 123.437 0.3 1 480 49 50 ARG H H 7.528 0.03 1 481 49 50 ARG CA C 61.547 0.3 1 482 49 50 ARG HA H 3.978 0.03 1 483 49 50 ARG CB C 29.553 0.3 1 484 49 50 ARG HB2 H 1.934 0.03 2 485 49 50 ARG CG C 29.320 0.3 1 486 49 50 ARG HG2 H 1.780 0.03 2 487 49 50 ARG CD C 44.025 0.3 1 488 49 50 ARG HD2 H 3.146 0.03 2 489 49 50 ARG C C 178.770 0.3 1 490 50 51 THR N N 116.669 0.3 1 491 50 51 THR H H 8.684 0.03 1 492 50 51 THR CA C 66.428 0.3 1 493 50 51 THR HA H 4.068 0.03 1 494 50 51 THR CB C 67.874 0.3 1 495 50 51 THR HB H 4.380 0.03 1 496 50 51 THR CG2 C 22.248 0.3 1 497 50 51 THR HG2 H 1.305 0.03 1 498 50 51 THR C C 176.763 0.3 1 499 51 52 TYR N N 124.969 0.3 1 500 51 52 TYR H H 7.992 0.03 1 501 51 52 TYR CA C 61.415 0.3 1 502 51 52 TYR HA H 4.335 0.03 1 503 51 52 TYR CB C 38.157 0.3 1 504 51 52 TYR HB3 H 3.356 0.03 2 505 51 52 TYR HB2 H 3.038 0.03 2 506 51 52 TYR CD1 C 133.117 0.3 3 507 51 52 TYR HD1 H 7.161 0.03 3 508 51 52 TYR CE1 C 118.162 0.3 3 509 51 52 TYR HE1 H 6.958 0.03 3 510 51 52 TYR C C 176.632 0.3 1 511 52 53 PHE N N 118.705 0.3 1 512 52 53 PHE H H 8.741 0.03 1 513 52 53 PHE CA C 62.435 0.3 1 514 52 53 PHE HA H 3.691 0.03 1 515 52 53 PHE CB C 38.091 0.3 1 516 52 53 PHE HB3 H 3.536 0.03 2 517 52 53 PHE HB2 H 3.233 0.03 2 518 52 53 PHE CD1 C 131.763 0.3 3 519 52 53 PHE HD1 H 7.273 0.03 3 520 52 53 PHE CE1 C 131.282 0.3 3 521 52 53 PHE HE1 H 7.105 0.03 3 522 52 53 PHE C C 176.029 0.3 1 523 53 54 MET N N 116.050 0.3 1 524 53 54 MET H H 7.751 0.03 1 525 53 54 MET CA C 56.669 0.3 1 526 53 54 MET HA H 4.219 0.03 1 527 53 54 MET CB C 30.475 0.3 1 528 53 54 MET CG C 32.355 0.3 1 529 53 54 MET HG2 H 2.925 0.03 2 530 53 54 MET CE C 15.902 0.3 1 531 53 54 MET HE H 2.099 0.03 1 532 53 54 MET C C 178.988 0.3 1 533 54 55 GLU N N 121.985 0.3 1 534 54 55 GLU H H 8.279 0.03 1 535 54 55 GLU CA C 59.376 0.3 1 536 54 55 GLU HA H 3.951 0.03 1 537 54 55 GLU CB C 29.481 0.3 1 538 54 55 GLU HB3 H 2.152 0.03 2 539 54 55 GLU HB2 H 2.015 0.03 2 540 54 55 GLU CG C 36.200 0.3 1 541 54 55 GLU HG3 H 2.386 0.03 2 542 54 55 GLU HG2 H 2.143 0.03 2 543 54 55 GLU C C 180.267 0.3 1 544 55 56 ARG N N 118.384 0.3 1 545 55 56 ARG H H 8.424 0.03 1 546 55 56 ARG CA C 55.883 0.3 1 547 55 56 ARG HA H 3.664 0.03 1 548 55 56 ARG CB C 27.027 0.3 1 549 55 56 ARG HB2 H 1.836 0.03 2 550 55 56 ARG CG C 23.431 0.3 1 551 55 56 ARG HG2 H 1.567 0.03 2 552 55 56 ARG HD2 H 2.788 0.03 2 553 55 56 ARG C C 177.438 0.3 1 554 56 57 LEU N N 121.553 0.3 1 555 56 57 LEU H H 8.752 0.03 1 556 56 57 LEU CA C 58.561 0.3 1 557 56 57 LEU HA H 3.894 0.03 1 558 56 57 LEU CB C 41.342 0.3 1 559 56 57 LEU HB2 H 1.819 0.03 2 560 56 57 LEU CG C 27.103 0.3 1 561 56 57 LEU HG H 0.898 0.03 1 562 56 57 LEU CD1 C 23.873 0.3 2 563 56 57 LEU HD1 H 0.772 0.03 2 564 56 57 LEU C C 178.097 0.3 1 565 57 58 ARG N N 118.197 0.3 1 566 57 58 ARG H H 8.046 0.03 1 567 57 58 ARG CA C 60.280 0.3 1 568 57 58 ARG HA H 3.865 0.03 1 569 57 58 ARG CB C 29.914 0.3 1 570 57 58 ARG HB2 H 1.895 0.03 2 571 57 58 ARG CG C 27.828 0.3 1 572 57 58 ARG HG2 H 1.571 0.03 2 573 57 58 ARG CD C 43.630 0.3 1 574 57 58 ARG HD2 H 3.210 0.03 2 575 57 58 ARG C C 178.809 0.3 1 576 58 59 HIS N N 119.039 0.3 1 577 58 59 HIS H H 7.394 0.03 1 578 58 59 HIS CA C 59.553 0.3 1 579 58 59 HIS HA H 4.246 0.03 1 580 58 59 HIS CB C 29.575 0.3 1 581 58 59 HIS HB3 H 3.057 0.03 2 582 58 59 HIS HB2 H 2.890 0.03 2 583 58 59 HIS CD2 C 118.853 0.3 1 584 58 59 HIS CE1 C 138.639 0.3 1 585 58 59 HIS HE1 H 7.776 0.03 3 586 58 59 HIS HD1 H 12.208 0.03 2 587 58 59 HIS C C 177.425 0.3 1 588 59 60 TYR N N 117.205 0.3 1 589 59 60 TYR H H 8.697 0.03 1 590 59 60 TYR CA C 61.600 0.3 1 591 59 60 TYR HA H 4.233 0.03 1 592 59 60 TYR CB C 38.312 0.3 1 593 59 60 TYR HB3 H 2.998 0.03 2 594 59 60 TYR HB2 H 2.617 0.03 2 595 59 60 TYR CE1 C 117.824 0.3 3 596 59 60 TYR HE1 H 6.903 0.03 3 597 59 60 TYR C C 180.473 0.3 1 598 60 61 ARG N N 122.770 0.3 1 599 60 61 ARG H H 9.158 0.03 1 600 60 61 ARG CA C 59.952 0.3 1 601 60 61 ARG CB C 31.145 0.3 1 602 60 61 ARG HB2 H 1.881 0.03 2 603 60 61 ARG CG C 27.213 0.3 1 604 60 61 ARG CD C 44.552 0.3 1 605 60 61 ARG HD2 H 2.933 0.03 2 606 60 61 ARG C C 179.353 0.3 1 607 61 62 GLN N N 118.738 0.3 1 608 61 62 GLN H H 7.603 0.03 1 609 61 62 GLN CA C 58.188 0.3 1 610 61 62 GLN HA H 4.107 0.03 1 611 61 62 GLN CB C 28.149 0.3 1 612 61 62 GLN HB2 H 2.198 0.03 2 613 61 62 GLN CG C 33.806 0.3 1 614 61 62 GLN HG3 H 2.522 0.03 2 615 61 62 GLN HG2 H 2.403 0.03 2 616 61 62 GLN NE2 N 111.796 0.3 1 617 61 62 GLN HE21 H 6.830 0.03 2 618 61 62 GLN HE22 H 7.399 0.03 2 619 61 62 GLN C C 178.500 0.3 1 620 62 63 LEU N N 119.078 0.3 1 621 62 63 LEU H H 7.616 0.03 1 622 62 63 LEU CA C 56.860 0.3 1 623 62 63 LEU HA H 4.081 0.03 1 624 62 63 LEU CB C 41.791 0.3 1 625 62 63 LEU HB3 H 1.776 0.03 2 626 62 63 LEU HB2 H 1.545 0.03 2 627 62 63 LEU CG C 25.762 0.3 1 628 62 63 LEU HG H 1.555 0.03 1 629 62 63 LEU CD1 C 23.150 0.3 2 630 62 63 LEU HD1 H 0.794 0.03 4 631 62 63 LEU C C 178.363 0.3 1 632 63 64 SER N N 112.818 0.3 1 633 63 64 SER H H 7.753 0.03 1 634 63 64 SER CA C 60.165 0.3 1 635 63 64 SER HA H 4.276 0.03 1 636 63 64 SER CB C 63.257 0.3 1 637 63 64 SER HB3 H 4.141 0.03 2 638 63 64 SER HB2 H 4.017 0.03 2 639 63 64 SER C C 174.625 0.3 1 640 64 65 LEU N N 121.516 0.3 1 641 64 65 LEU H H 7.475 0.03 1 642 64 65 LEU CA C 55.949 0.3 1 643 64 65 LEU HA H 4.263 0.03 1 644 64 65 LEU CB C 41.789 0.3 1 645 64 65 LEU HB2 H 1.795 0.03 2 646 64 65 LEU CG C 26.951 0.3 1 647 64 65 LEU HG H 1.640 0.03 1 648 64 65 LEU CD1 C 22.966 0.3 2 649 64 65 LEU HD1 H 0.915 0.03 4 650 64 65 LEU CD2 C 25.166 0.3 2 651 64 65 LEU HD2 H 0.965 0.03 4 652 64 65 LEU C C 177.383 0.3 1 653 65 66 GLN N N 117.813 0.3 1 654 65 66 GLN H H 7.918 0.03 1 655 65 66 GLN CA C 55.778 0.3 1 656 65 66 GLN HA H 4.318 0.03 1 657 65 66 GLN CB C 29.461 0.3 1 658 65 66 GLN HB3 H 2.178 0.03 2 659 65 66 GLN HB2 H 2.025 0.03 2 660 65 66 GLN CG C 33.869 0.3 1 661 65 66 GLN HG2 H 2.386 0.03 2 662 65 66 GLN NE2 N 111.997 0.3 1 663 65 66 GLN HE21 H 6.911 0.03 2 664 65 66 GLN HE22 H 7.512 0.03 2 665 65 66 GLN C C 175.767 0.3 1 666 66 67 LEU N N 123.176 0.3 1 667 66 67 LEU H H 8.055 0.03 1 668 66 67 LEU CA C 52.794 0.3 1 669 66 67 LEU HA H 4.641 0.03 1 670 66 67 LEU CB C 41.741 0.3 1 671 66 67 LEU HB2 H 1.815 0.03 2 672 66 67 LEU CD1 C 23.399 0.3 1 673 66 67 LEU HD1 H 0.889 0.03 2 674 66 67 LEU CD2 C 25.688 0.3 1 675 66 67 LEU HD2 H 0.968 0.03 2 676 67 68 PRO CA C 62.907 0.3 1 677 67 68 PRO HA H 4.432 0.03 1 678 67 68 PRO CB C 32.189 0.3 1 679 67 68 PRO HB3 H 2.310 0.03 2 680 67 68 PRO HB2 H 1.888 0.03 2 681 67 68 PRO CG C 27.584 0.3 1 682 67 68 PRO HG2 H 2.037 0.03 2 683 67 68 PRO CD C 50.521 0.3 1 684 67 68 PRO HD3 H 3.882 0.03 2 685 67 68 PRO HD2 H 3.587 0.03 2 686 67 68 PRO C C 176.447 0.3 1 687 68 69 LYS N N 121.700 0.3 1 688 68 69 LYS H H 8.431 0.03 1 689 68 69 LYS CA C 56.379 0.3 1 690 68 69 LYS HA H 4.259 0.03 1 691 68 69 LYS CB C 33.307 0.3 1 692 68 69 LYS HB3 H 1.826 0.03 2 693 68 69 LYS HB2 H 1.738 0.03 2 694 68 69 LYS CG C 24.824 0.3 1 695 68 69 LYS HG2 H 1.501 0.03 2 696 68 69 LYS CD C 29.343 0.3 1 697 68 69 LYS HD2 H 1.738 0.03 2 698 68 69 LYS CE C 42.216 0.3 1 699 68 69 LYS HE2 H 3.031 0.03 2 700 68 69 LYS C C 177.454 0.3 1 701 69 70 GLY N N 110.242 0.3 1 702 69 70 GLY H H 8.469 0.03 1 703 69 70 GLY CA C 45.150 0.3 1 704 69 70 GLY HA2 H 3.961 0.03 2 705 69 70 GLY C C 173.699 0.3 1 706 70 71 SER N N 114.789 0.3 1 707 70 71 SER H H 8.172 0.03 1 708 70 71 SER CA C 58.084 0.3 1 709 70 71 SER HA H 4.489 0.03 1 710 70 71 SER CB C 64.002 0.3 1 711 70 71 SER HB2 H 3.844 0.03 2 712 70 71 SER C C 173.874 0.3 1 713 71 72 ASP N N 123.748 0.3 1 714 71 72 ASP H H 8.357 0.03 1 715 71 72 ASP CA C 52.465 0.3 1 716 71 72 ASP HA H 4.885 0.03 1 717 71 72 ASP CB C 41.510 0.3 1 718 71 72 ASP HB3 H 2.780 0.03 2 719 71 72 ASP HB2 H 2.562 0.03 2 720 72 73 PRO CA C 63.706 0.3 1 721 72 73 PRO HA H 4.380 0.03 1 722 72 73 PRO CB C 32.062 0.3 1 723 72 73 PRO HB3 H 2.285 0.03 2 724 72 73 PRO HB2 H 1.884 0.03 2 725 72 73 PRO CG C 27.236 0.3 1 726 72 73 PRO HG2 H 2.012 0.03 2 727 72 73 PRO CD C 50.927 0.3 1 728 72 73 PRO HD3 H 3.908 0.03 2 729 72 73 PRO HD2 H 3.808 0.03 2 730 72 73 PRO C C 176.923 0.3 1 731 73 74 ALA N N 122.590 0.3 1 732 73 74 ALA H H 8.453 0.03 1 733 73 74 ALA CA C 52.803 0.3 1 734 73 74 ALA HA H 4.223 0.03 1 735 73 74 ALA CB C 18.809 0.3 1 736 73 74 ALA HB H 1.282 0.03 1 737 73 74 ALA C C 177.744 0.3 1 738 74 75 TYR N N 118.403 0.3 1 739 74 75 TYR H H 7.855 0.03 1 740 74 75 TYR CA C 57.924 0.3 1 741 74 75 TYR HA H 4.530 0.03 1 742 74 75 TYR CB C 38.701 0.3 1 743 74 75 TYR HB3 H 3.092 0.03 2 744 74 75 TYR HB2 H 2.977 0.03 2 745 74 75 TYR CD1 C 133.202 0.3 3 746 74 75 TYR HD1 H 7.116 0.03 3 747 74 75 TYR CE1 C 118.172 0.3 3 748 74 75 TYR HE1 H 6.815 0.03 3 749 74 75 TYR C C 175.592 0.3 1 750 75 76 GLN N N 122.265 0.3 1 751 75 76 GLN H H 8.057 0.03 1 752 75 76 GLN CA C 55.518 0.3 1 753 75 76 GLN HA H 4.294 0.03 1 754 75 76 GLN CB C 29.566 0.3 1 755 75 76 GLN HB3 H 2.067 0.03 2 756 75 76 GLN HB2 H 1.930 0.03 2 757 75 76 GLN CG C 33.635 0.3 1 758 75 76 GLN HG2 H 2.282 0.03 2 759 75 76 GLN NE2 N 112.429 0.3 1 760 75 76 GLN HE21 H 6.829 0.03 2 761 75 76 GLN HE22 H 7.531 0.03 2 762 75 76 GLN C C 175.338 0.3 1 763 76 77 LYS N N 122.786 0.3 1 764 76 77 LYS H H 8.208 0.03 1 765 76 77 LYS CA C 56.379 0.3 1 766 76 77 LYS HA H 4.259 0.03 1 767 76 77 LYS CB C 33.194 0.3 1 768 76 77 LYS HB2 H 1.828 0.03 2 769 76 77 LYS CG C 24.626 0.3 1 770 76 77 LYS HG2 H 1.433 0.03 2 771 76 77 LYS CD C 29.208 0.3 1 772 76 77 LYS HD2 H 1.736 0.03 2 773 76 77 LYS CE C 42.177 0.3 1 774 76 77 LYS HE2 H 3.021 0.03 2 775 76 77 LYS C C 176.245 0.3 1 776 77 78 ASP N N 121.804 0.3 1 777 77 78 ASP H H 8.382 0.03 1 778 77 78 ASP CA C 54.347 0.3 1 779 77 78 ASP HA H 4.601 0.03 1 780 77 78 ASP CB C 41.282 0.3 1 781 77 78 ASP HB3 H 2.729 0.03 2 782 77 78 ASP HB2 H 2.623 0.03 2 783 77 78 ASP C C 176.040 0.3 1 784 78 79 ASP N N 121.156 0.3 1 785 78 79 ASP H H 8.276 0.03 1 786 78 79 ASP CA C 54.311 0.3 1 787 78 79 ASP HA H 4.554 0.03 1 788 78 79 ASP CB C 41.112 0.3 1 789 78 79 ASP HB2 H 2.644 0.03 2 790 78 79 ASP C C 176.139 0.3 1 791 79 80 ALA N N 123.518 0.3 1 792 79 80 ALA H H 8.145 0.03 1 793 79 80 ALA CA C 52.831 0.3 1 794 79 80 ALA HA H 2.852 0.03 1 795 79 80 ALA CB C 19.341 0.3 1 796 79 80 ALA C C 177.787 0.3 1 797 80 81 VAL N N 119.061 0.3 1 798 80 81 VAL H H 7.949 0.03 1 799 80 81 VAL CA C 62.320 0.3 1 800 80 81 VAL HA H 4.040 0.03 1 801 80 81 VAL CB C 32.547 0.3 1 802 80 81 VAL HB H 2.067 0.03 1 803 80 81 VAL CG1 C 21.042 0.3 2 804 80 81 VAL HG1 H 0.945 0.03 4 805 80 81 VAL C C 175.979 0.3 1 806 81 82 LYS N N 126.314 0.3 1 807 81 82 LYS H H 8.312 0.03 1 808 81 82 LYS CA C 56.221 0.3 1 809 81 82 LYS HA H 4.351 0.03 1 810 81 82 LYS CB C 32.960 0.3 1 811 81 82 LYS HB2 H 1.841 0.03 2 812 81 82 LYS CG C 24.680 0.3 1 813 81 82 LYS HG2 H 1.447 0.03 2 814 81 82 LYS CD C 29.110 0.3 1 815 81 82 LYS HD2 H 1.722 0.03 2 816 81 82 LYS CE C 42.264 0.3 1 817 81 82 LYS HE2 H 3.015 0.03 2 818 81 82 LYS C C 175.432 0.3 1 819 82 83 LYS N N 128.907 0.3 1 820 82 83 LYS H H 7.993 0.03 1 821 82 83 LYS CA C 57.681 0.3 1 822 82 83 LYS CB C 33.748 0.3 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 61 '61,61' '172,172,172,170,170,170' '192,192,192' '248,248,248,246,246,246' '307,307,307,305,305,305' '349,349,349,347,347,347' '362,362,362' '477,477,477' '630,630,630' '651,651,651,649,649,649' '804,804,804' stop_ save_