data_16803 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N backbone and side chain resonance assignment of the human RANTES-E66S mutant in a dimeric form ; _BMRB_accession_number 16803 _BMRB_flat_file_name bmr16803.str _Entry_type original _Submission_date 2010-03-30 _Accession_date 2010-03-30 _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 Bieri Andrej . . 2 Grzesiek Stephan . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 413 "13C chemical shifts" 310 "15N chemical shifts" 67 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-04-28 original author . stop_ _Original_release_date 2010-04-28 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '1H, 13C and 15N backbone and side chain resonance assignment of the human RANTES-E66S mutant in a dimeric form' _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 Bieri Andrej . . 2 Grzesiek Stephan . . 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 'RanE66S dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label polymer $RANTES-E66S 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_RANTES-E66S _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RANTES-E66S _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; SPYSSDTTPCCFAYIARPLP RAHIKEYFYTSGKCSNPAVV FVTRKNRQVCANPEKKWVRE YINSLSMS ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 TYR 4 SER 5 SER 6 ASP 7 THR 8 THR 9 PRO 10 CYS 11 CYS 12 PHE 13 ALA 14 TYR 15 ILE 16 ALA 17 ARG 18 PRO 19 LEU 20 PRO 21 ARG 22 ALA 23 HIS 24 ILE 25 LYS 26 GLU 27 TYR 28 PHE 29 TYR 30 THR 31 SER 32 GLY 33 LYS 34 CYS 35 SER 36 ASN 37 PRO 38 ALA 39 VAL 40 VAL 41 PHE 42 VAL 43 THR 44 ARG 45 LYS 46 ASN 47 ARG 48 GLN 49 VAL 50 CYS 51 ALA 52 ASN 53 PRO 54 GLU 55 LYS 56 LYS 57 TRP 58 VAL 59 ARG 60 GLU 61 TYR 62 ILE 63 ASN 64 SER 65 LEU 66 SER 67 MET 68 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17453 ccl5 100.00 68 98.53 98.53 2.34e-41 PDB 1B3A "Total Chemical Synthesis And High-Resolution Crystal Structure Of The Potent Anti-Hiv Protein Aop-Rantes" 98.53 67 98.51 98.51 9.49e-41 PDB 1EQT Met-Rantes 97.06 68 96.97 98.48 9.77e-40 PDB 1HRJ "Human Rantes, Nmr, 13 Structures" 98.53 68 98.51 98.51 9.74e-41 PDB 1RTN "Proton Nmr Assignments And Solution Conformation Of Rantes, A Chemokine Of The Cc Type" 100.00 68 98.53 98.53 2.34e-41 PDB 1RTO "Proton Nmr Assignments And Solution Conformation Of Rantes, A Chemokine Of The Cc Type" 100.00 68 98.53 98.53 2.34e-41 PDB 1U4L "Human Rantes Complexed To Heparin-Derived Disaccharide I-S" 100.00 68 98.53 98.53 2.34e-41 PDB 1U4M "Human Rantes Complexed To Heparin-Derived Disaccharide Iii-S" 100.00 68 98.53 98.53 2.34e-41 PDB 1U4P "Crystal Structure Of Human Rantes Mutant K45e" 100.00 68 97.06 98.53 7.18e-41 PDB 2L9H "Oligomeric Structure Of The Chemokine Ccl5RANTES FROM NMR, MS, AND Saxs Data" 100.00 68 98.53 98.53 2.34e-41 DBJ BAG35145 "unnamed protein product [Homo sapiens]" 100.00 91 97.06 97.06 2.07e-41 DBJ BAG73001 "chemokine (C-C motif) ligand 5 [synthetic construct]" 100.00 91 98.53 98.53 4.33e-42 GB AAA36725 "T cell-specific protein precursor [Homo sapiens]" 100.00 91 98.53 98.53 5.81e-42 GB AAC03541 "RANTES precursor [Homo sapiens]" 100.00 91 98.53 98.53 4.33e-42 GB AAC63331 "small inducible cytokine A5 precursor [Homo sapiens]" 100.00 91 98.53 98.53 4.33e-42 GB AAF73070 "beta-chemokine RANTES precursor [Homo sapiens]" 100.00 91 98.53 98.53 6.14e-42 GB AAH08600 "Chemokine (C-C motif) ligand 5 [Homo sapiens]" 100.00 91 98.53 98.53 4.33e-42 REF NP_002976 "C-C motif chemokine 5 isoform 1 precursor [Homo sapiens]" 100.00 91 98.53 98.53 4.33e-42 REF XP_002827318 "PREDICTED: C-C motif chemokine 5 [Pongo abelii]" 100.00 91 97.06 98.53 9.69e-42 REF XP_003281422 "PREDICTED: C-C motif chemokine 5 [Nomascus leucogenys]" 100.00 91 97.06 98.53 9.69e-42 REF XP_003818023 "PREDICTED: C-C motif chemokine 5 isoform X2 [Pan paniscus]" 100.00 91 98.53 98.53 4.33e-42 REF XP_008009272 "PREDICTED: C-C motif chemokine 5 [Chlorocebus sabaeus]" 100.00 193 97.06 98.53 1.40e-40 SP P13501 "RecName: Full=C-C motif chemokine 5; AltName: Full=EoCP; AltName: Full=Eosinophil chemotactic cytokine; AltName: Full=SIS-delta" 100.00 91 98.53 98.53 4.33e-42 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $RANTES-E66S Human 9606 Eukaryota Metazoa Homo sapiens '!!!The Protein in natural sources is not the mutant form E66S!!' 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 $RANTES-E66S 'recombinant technology' . Escherichia coli . pEGV2 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 D2O 5 % 'natural abundance' H2O 95 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' 'sodium azide' 0.02 % 'natural abundance' $RANTES-E66S 2 mM '[U-100% 13C; U-100% 15N]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling D2O 100 % 'natural abundance' 'potassium phosphate' 50 mM 'natural abundance' $RANTES-E66S 0.5 mM '[U-100% 15N]' stop_ save_ ############################ # Computer software used # ############################ 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_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_HNCO_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HNCA_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _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 pH 3.8 . pH pressure 1 . atm temperature 310 . 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' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name polymer _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 SER HA H 4.447 0.002 1 2 1 1 SER HB2 H 4.002 0.002 2 3 1 1 SER HB3 H 4.002 0.002 2 4 1 1 SER CA C 56.530 0.002 1 5 1 1 SER CB C 61.972 0.002 1 6 2 2 PRO HA H 4.453 0.002 1 7 2 2 PRO HB2 H 1.674 0.002 2 8 2 2 PRO HB3 H 2.239 0.002 2 9 2 2 PRO HD2 H 3.590 0.002 2 10 2 2 PRO HD3 H 3.719 0.002 2 11 2 2 PRO HG2 H 1.851 0.002 2 12 2 2 PRO HG3 H 1.941 0.002 2 13 2 2 PRO C C 176.185 0.002 1 14 2 2 PRO CA C 63.491 0.002 1 15 2 2 PRO CB C 31.864 0.002 1 16 2 2 PRO CD C 50.522 0.002 1 17 2 2 PRO CG C 27.036 0.002 1 18 3 3 TYR H H 8.039 0.002 1 19 3 3 TYR HA H 4.635 0.002 1 20 3 3 TYR HB2 H 2.887 0.002 2 21 3 3 TYR HB3 H 3.106 0.002 2 22 3 3 TYR HD1 H 7.156 0.002 3 23 3 3 TYR HD2 H 7.156 0.002 3 24 3 3 TYR HE1 H 6.857 0.002 3 25 3 3 TYR HE2 H 6.857 0.002 3 26 3 3 TYR C C 176.220 0.002 1 27 3 3 TYR CA C 57.215 0.002 1 28 3 3 TYR CB C 38.643 0.002 1 29 3 3 TYR CD1 C 133.297 0.002 3 30 3 3 TYR CD2 C 133.297 0.002 3 31 3 3 TYR CE1 C 118.091 0.002 3 32 3 3 TYR CE2 C 118.091 0.002 3 33 3 3 TYR N N 119.148 0.005 1 34 4 4 SER H H 8.225 0.002 1 35 4 4 SER HA H 4.412 0.002 1 36 4 4 SER HB2 H 3.851 0.002 2 37 4 4 SER HB3 H 3.929 0.002 2 38 4 4 SER C C 174.314 0.002 1 39 4 4 SER CA C 59.021 0.002 1 40 4 4 SER CB C 63.707 0.002 1 41 4 4 SER N N 117.435 0.005 1 42 5 5 SER H H 8.094 0.002 1 43 5 5 SER HA H 4.467 0.002 1 44 5 5 SER HB2 H 3.600 0.002 2 45 5 5 SER HB3 H 4.271 0.002 2 46 5 5 SER C C 172.964 0.002 1 47 5 5 SER CA C 57.652 0.002 1 48 5 5 SER CB C 63.403 0.002 1 49 5 5 SER N N 114.995 0.005 1 50 6 6 ASP H H 7.704 0.002 1 51 6 6 ASP HA H 5.493 0.002 1 52 6 6 ASP HB2 H 2.754 0.002 2 53 6 6 ASP HB3 H 3.025 0.002 2 54 6 6 ASP C C 177.586 0.002 1 55 6 6 ASP CA C 53.709 0.002 1 56 6 6 ASP CB C 41.211 0.002 1 57 6 6 ASP N N 121.610 0.005 1 58 7 7 THR H H 7.909 0.002 1 59 7 7 THR HA H 4.228 0.002 1 60 7 7 THR HB H 4.138 0.002 1 61 7 7 THR HG2 H 1.181 0.002 1 62 7 7 THR C C 174.262 0.002 1 63 7 7 THR CA C 61.819 0.002 1 64 7 7 THR CB C 70.896 0.002 1 65 7 7 THR CG2 C 24.468 0.002 1 66 7 7 THR N N 110.156 0.005 1 67 8 8 THR H H 9.277 0.002 1 68 8 8 THR HA H 4.995 0.002 1 69 8 8 THR HB H 4.167 0.002 1 70 8 8 THR HG2 H 1.389 0.002 1 71 8 8 THR CA C 59.376 0.002 1 72 8 8 THR CB C 72.824 0.002 1 73 8 8 THR CG2 C 21.079 0.002 1 74 8 8 THR N N 118.079 0.005 1 75 9 9 PRO HA H 4.706 0.002 1 76 9 9 PRO HB2 H 1.843 0.002 2 77 9 9 PRO HB3 H 2.339 0.002 2 78 9 9 PRO HD2 H 3.886 0.002 2 79 9 9 PRO HD3 H 4.047 0.002 2 80 9 9 PRO HG2 H 2.264 0.002 2 81 9 9 PRO HG3 H 2.422 0.002 2 82 9 9 PRO C C 176.625 0.002 1 83 9 9 PRO CA C 62.462 0.002 1 84 9 9 PRO CB C 32.069 0.002 1 85 9 9 PRO CD C 51.073 0.002 1 86 9 9 PRO CG C 27.550 0.002 1 87 10 10 CYS H H 9.063 0.002 1 88 10 10 CYS HA H 5.393 0.002 1 89 10 10 CYS HB2 H 2.522 0.002 2 90 10 10 CYS HB3 H 3.177 0.002 2 91 10 10 CYS C C 173.817 0.002 1 92 10 10 CYS CA C 51.179 0.002 1 93 10 10 CYS CB C 40.989 0.002 1 94 10 10 CYS N N 118.903 0.005 1 95 11 11 CYS H H 9.138 0.002 1 96 11 11 CYS HA H 4.865 0.002 1 97 11 11 CYS HB2 H 2.381 0.002 2 98 11 11 CYS HB3 H 2.818 0.002 2 99 11 11 CYS C C 174.964 0.002 1 100 11 11 CYS CA C 54.955 0.002 1 101 11 11 CYS CB C 44.806 0.002 1 102 11 11 CYS N N 117.547 0.005 1 103 12 12 PHE H H 9.245 0.002 1 104 12 12 PHE HA H 4.300 0.002 1 105 12 12 PHE HB2 H 2.547 0.002 2 106 12 12 PHE HB3 H 3.353 0.002 2 107 12 12 PHE HD1 H 7.183 0.002 3 108 12 12 PHE HD2 H 7.183 0.002 3 109 12 12 PHE HE1 H 7.203 0.002 3 110 12 12 PHE HE2 H 7.203 0.002 3 111 12 12 PHE HZ H 7.186 0.002 1 112 12 12 PHE C C 173.074 0.002 1 113 12 12 PHE CA C 58.160 0.002 1 114 12 12 PHE CB C 40.232 0.002 1 115 12 12 PHE CD1 C 131.679 0.002 3 116 12 12 PHE CD2 C 131.679 0.002 3 117 12 12 PHE CE1 C 131.679 0.002 3 118 12 12 PHE CE2 C 131.679 0.002 3 119 12 12 PHE CZ C 129.738 0.002 1 120 12 12 PHE N N 120.354 0.005 1 121 13 13 ALA H H 7.607 0.002 1 122 13 13 ALA HA H 4.006 0.002 1 123 13 13 ALA HB H 1.293 0.002 1 124 13 13 ALA C C 173.909 0.002 1 125 13 13 ALA CA C 51.099 0.002 1 126 13 13 ALA CB C 21.284 0.002 1 127 13 13 ALA N N 122.146 0.005 1 128 14 14 TYR H H 8.028 0.002 1 129 14 14 TYR HA H 4.939 0.002 1 130 14 14 TYR HB2 H 2.688 0.002 2 131 14 14 TYR HB3 H 3.161 0.002 2 132 14 14 TYR HD1 H 6.820 0.002 3 133 14 14 TYR HD2 H 6.820 0.002 3 134 14 14 TYR HE1 H 6.766 0.002 3 135 14 14 TYR HE2 H 6.766 0.002 3 136 14 14 TYR C C 176.922 0.002 1 137 14 14 TYR CA C 54.580 0.002 1 138 14 14 TYR CB C 42.076 0.002 1 139 14 14 TYR CD1 C 133.297 0.002 3 140 14 14 TYR CD2 C 133.297 0.002 3 141 14 14 TYR CE1 C 117.123 0.002 3 142 14 14 TYR CE2 C 117.123 0.002 3 143 14 14 TYR N N 113.261 0.005 1 144 15 15 ILE H H 9.073 0.002 1 145 15 15 ILE HA H 4.387 0.002 1 146 15 15 ILE HB H 2.105 0.002 1 147 15 15 ILE HD1 H 1.085 0.002 1 148 15 15 ILE HG12 H 1.649 0.002 9 149 15 15 ILE HG13 H 1.760 0.002 9 150 15 15 ILE HG2 H 1.332 0.002 1 151 15 15 ILE C C 175.702 0.002 1 152 15 15 ILE CA C 61.667 0.002 1 153 15 15 ILE CB C 38.849 0.002 1 154 15 15 ILE CD1 C 14.710 0.002 1 155 15 15 ILE CG1 C 28.782 0.002 1 156 15 15 ILE CG2 C 17.586 0.002 1 157 15 15 ILE N N 123.500 0.005 1 158 16 16 ALA H H 8.498 0.002 1 159 16 16 ALA HA H 4.460 0.002 1 160 16 16 ALA HB H 1.549 0.002 1 161 16 16 ALA C C 177.625 0.002 1 162 16 16 ALA CA C 54.009 0.002 1 163 16 16 ALA CB C 20.051 0.002 1 164 16 16 ALA N N 127.577 0.005 1 165 17 17 ARG H H 7.495 0.002 1 166 17 17 ARG HA H 4.510 0.002 1 167 17 17 ARG HB2 H 1.527 0.002 2 168 17 17 ARG HB3 H 1.663 0.002 2 169 17 17 ARG HD2 H 3.113 0.002 2 170 17 17 ARG HD3 H 3.113 0.002 2 171 17 17 ARG HG2 H 1.486 0.002 2 172 17 17 ARG HG3 H 1.486 0.002 2 173 17 17 ARG CA C 52.406 0.002 1 174 17 17 ARG CB C 31.108 0.002 1 175 17 17 ARG CD C 43.163 0.002 1 176 17 17 ARG CG C 26.317 0.002 1 177 17 17 ARG N N 117.328 0.005 1 178 18 18 PRO HA H 1.870 0.002 1 179 18 18 PRO HB2 H 0.759 0.002 2 180 18 18 PRO HB3 H 1.067 0.002 2 181 18 18 PRO HD2 H 2.931 0.002 2 182 18 18 PRO HD3 H 3.082 0.002 2 183 18 18 PRO HG2 H 0.508 0.002 2 184 18 18 PRO HG3 H 1.455 0.002 2 185 18 18 PRO C C 176.773 0.002 1 186 18 18 PRO CA C 62.063 0.002 1 187 18 18 PRO CB C 31.350 0.002 1 188 18 18 PRO CD C 49.839 0.002 1 189 18 18 PRO CG C 26.317 0.002 1 190 19 19 LEU H H 5.392 0.002 1 191 19 19 LEU HA H 4.462 0.002 1 192 19 19 LEU HB2 H 1.349 0.002 2 193 19 19 LEU HB3 H 1.417 0.002 2 194 19 19 LEU HD1 H 0.906 0.002 4 195 19 19 LEU HD2 H 0.946 0.002 4 196 19 19 LEU HG H 1.671 0.002 1 197 19 19 LEU CA C 52.650 0.002 1 198 19 19 LEU CB C 42.649 0.002 1 199 19 19 LEU CD1 C 26.214 0.002 2 200 19 19 LEU CD2 C 24.674 0.002 2 201 19 19 LEU CG C 27.372 0.002 1 202 19 19 LEU N N 122.253 0.005 1 203 20 20 PRO HA H 4.244 0.002 1 204 20 20 PRO HB2 H 1.179 0.002 2 205 20 20 PRO HB3 H 2.098 0.002 2 206 20 20 PRO HD2 H 3.183 0.002 2 207 20 20 PRO HD3 H 3.740 0.002 2 208 20 20 PRO HG2 H 1.606 0.002 2 209 20 20 PRO HG3 H 1.779 0.002 2 210 20 20 PRO C C 177.771 0.002 1 211 20 20 PRO CA C 62.850 0.002 1 212 20 20 PRO CB C 30.939 0.002 1 213 20 20 PRO CD C 50.190 0.002 1 214 20 20 PRO CG C 27.755 0.002 1 215 21 21 ARG H H 8.461 0.002 1 216 21 21 ARG HA H 3.430 0.002 1 217 21 21 ARG HB2 H 1.389 0.002 2 218 21 21 ARG HB3 H 1.554 0.002 2 219 21 21 ARG HD2 H 2.358 0.002 2 220 21 21 ARG HD3 H 2.788 0.002 2 221 21 21 ARG HG2 H 1.127 0.002 2 222 21 21 ARG HG3 H 1.322 0.002 2 223 21 21 ARG C C 178.771 0.002 1 224 21 21 ARG CA C 58.623 0.002 1 225 21 21 ARG CB C 29.193 0.002 1 226 21 21 ARG CD C 42.136 0.002 1 227 21 21 ARG CG C 26.831 0.002 1 228 21 21 ARG N N 128.067 0.005 1 229 22 22 ALA H H 8.588 0.002 1 230 22 22 ALA HA H 4.213 0.002 1 231 22 22 ALA HB H 1.355 0.002 1 232 22 22 ALA C C 178.511 0.002 1 233 22 22 ALA CA C 53.590 0.002 1 234 22 22 ALA CB C 18.202 0.002 1 235 22 22 ALA N N 118.399 0.005 1 236 23 23 HIS H H 7.796 0.002 1 237 23 23 HIS HA H 4.705 0.002 1 238 23 23 HIS HB2 H 3.120 0.002 2 239 23 23 HIS HB3 H 3.648 0.002 2 240 23 23 HIS HD2 H 6.906 0.002 1 241 23 23 HIS HE1 H 8.537 0.002 1 242 23 23 HIS C C 174.076 0.002 1 243 23 23 HIS CA C 54.529 0.002 1 244 23 23 HIS CB C 29.319 0.002 1 245 23 23 HIS CD2 C 117.444 0.002 1 246 23 23 HIS CE1 C 137.267 0.002 1 247 23 23 HIS N N 112.404 0.005 1 248 24 24 ILE H H 7.621 0.002 1 249 24 24 ILE HA H 4.072 0.002 1 250 24 24 ILE HB H 1.849 0.002 1 251 24 24 ILE HD1 H 0.406 0.002 1 252 24 24 ILE HG12 H 0.798 0.002 9 253 24 24 ILE HG13 H 1.544 0.002 9 254 24 24 ILE HG2 H 1.019 0.002 4 255 24 24 ILE C C 174.409 0.002 1 256 24 24 ILE CA C 62.019 0.002 1 257 24 24 ILE CB C 39.054 0.002 1 258 24 24 ILE CD1 C 13.991 0.002 1 259 24 24 ILE CG1 C 27.550 0.002 1 260 24 24 ILE CG2 C 19.230 0.002 1 261 24 24 ILE N N 119.683 0.005 1 262 25 25 LYS H H 9.372 0.002 1 263 25 25 LYS HA H 4.599 0.002 1 264 25 25 LYS HB2 H 1.678 0.002 2 265 25 25 LYS HB3 H 1.678 0.002 2 266 25 25 LYS HD2 H 1.638 0.002 2 267 25 25 LYS HD3 H 1.744 0.002 2 268 25 25 LYS HE2 H 2.929 0.002 2 269 25 25 LYS HE3 H 3.077 0.002 2 270 25 25 LYS HG2 H 1.322 0.002 2 271 25 25 LYS HG3 H 1.322 0.002 2 272 25 25 LYS C C 175.591 0.002 1 273 25 25 LYS CA C 56.829 0.002 1 274 25 25 LYS CB C 35.459 0.002 1 275 25 25 LYS CD C 29.912 0.002 1 276 25 25 LYS CE C 41.827 0.002 1 277 25 25 LYS CG C 24.366 0.002 1 278 25 25 LYS N N 124.665 0.005 1 279 26 26 GLU H H 7.952 0.002 1 280 26 26 GLU HA H 4.962 0.002 1 281 26 26 GLU HB2 H 2.149 0.002 2 282 26 26 GLU HB3 H 2.375 0.002 2 283 26 26 GLU HG2 H 2.259 0.002 2 284 26 26 GLU C C 172.892 0.002 1 285 26 26 GLU CA C 54.951 0.002 1 286 26 26 GLU CB C 31.556 0.002 1 287 26 26 GLU CG C 32.891 0.002 1 288 26 26 GLU N N 114.759 0.005 1 289 27 27 TYR H H 8.340 0.002 1 290 27 27 TYR HA H 6.015 0.002 1 291 27 27 TYR HB2 H 2.540 0.002 2 292 27 27 TYR HB3 H 2.750 0.002 2 293 27 27 TYR HD1 H 6.532 0.002 3 294 27 27 TYR HD2 H 6.532 0.002 3 295 27 27 TYR HE1 H 6.620 0.002 3 296 27 27 TYR HE2 H 6.620 0.002 3 297 27 27 TYR C C 173.040 0.002 1 298 27 27 TYR CA C 55.859 0.002 1 299 27 27 TYR CB C 43.008 0.002 1 300 27 27 TYR CD1 C 132.650 0.002 3 301 27 27 TYR CD2 C 132.650 0.002 3 302 27 27 TYR CE1 C 118.414 0.002 3 303 27 27 TYR CE2 C 118.414 0.002 3 304 27 27 TYR N N 117.328 0.005 1 305 28 28 PHE H H 8.514 0.002 1 306 28 28 PHE HA H 4.447 0.002 1 307 28 28 PHE HB2 H 3.078 0.002 2 308 28 28 PHE HB3 H 3.143 0.002 2 309 28 28 PHE HD1 H 6.887 0.002 3 310 28 28 PHE HD2 H 6.887 0.002 3 311 28 28 PHE HE1 H 6.998 0.002 3 312 28 28 PHE HE2 H 6.998 0.002 3 313 28 28 PHE HZ H 7.019 0.002 1 314 28 28 PHE C C 172.854 0.002 1 315 28 28 PHE CA C 56.530 0.002 1 316 28 28 PHE CB C 40.279 0.002 1 317 28 28 PHE CD1 C 132.973 0.002 3 318 28 28 PHE CD2 C 132.973 0.002 3 319 28 28 PHE CE1 C 130.385 0.002 3 320 28 28 PHE CE2 C 130.385 0.002 3 321 28 28 PHE CZ C 128.767 0.002 1 322 28 28 PHE N N 114.545 0.005 1 323 29 29 TYR H H 8.937 0.002 1 324 29 29 TYR HA H 5.186 0.002 1 325 29 29 TYR HB2 H 2.870 0.002 2 326 29 29 TYR HB3 H 3.174 0.002 2 327 29 29 TYR HD1 H 7.252 0.002 3 328 29 29 TYR HD2 H 7.252 0.002 3 329 29 29 TYR HE1 H 6.752 0.002 3 330 29 29 TYR HE2 H 6.752 0.002 3 331 29 29 TYR C C 177.700 0.002 1 332 29 29 TYR CA C 57.567 0.002 1 333 29 29 TYR CB C 39.489 0.002 1 334 29 29 TYR CD1 C 133.297 0.002 3 335 29 29 TYR CD2 C 133.297 0.002 3 336 29 29 TYR CE1 C 117.767 0.002 3 337 29 29 TYR CE2 C 117.767 0.002 3 338 29 29 TYR N N 119.460 0.005 1 339 30 30 THR H H 8.065 0.002 1 340 30 30 THR HA H 4.583 0.002 1 341 30 30 THR HB H 4.859 0.002 1 342 30 30 THR HG2 H 1.115 0.002 1 343 30 30 THR C C 175.220 0.002 1 344 30 30 THR CA C 61.755 0.002 1 345 30 30 THR CB C 70.773 0.002 1 346 30 30 THR CG2 C 23.852 0.002 1 347 30 30 THR N N 111.013 0.005 1 348 31 31 SER H H 9.686 0.002 1 349 31 31 SER HA H 4.183 0.002 1 350 31 31 SER HB2 H 3.705 0.002 2 351 31 31 SER HB3 H 4.157 0.002 2 352 31 31 SER C C 177.884 0.002 1 353 31 31 SER CA C 58.233 0.002 1 354 31 31 SER CB C 64.022 0.002 1 355 31 31 SER N N 115.081 0.005 1 356 32 32 GLY H H 9.029 0.002 1 357 32 32 GLY HA2 H 3.807 0.002 2 358 32 32 GLY HA3 H 4.048 0.002 2 359 32 32 GLY C C 174.112 0.002 1 360 32 32 GLY CA C 46.322 0.002 1 361 32 32 GLY N N 118.605 0.005 1 362 33 33 LYS H H 7.951 0.002 1 363 33 33 LYS HA H 3.728 0.002 1 364 33 33 LYS HB2 H 0.219 0.002 2 365 33 33 LYS HB3 H 0.521 0.002 2 366 33 33 LYS HD2 H 1.141 0.002 2 367 33 33 LYS HD3 H 1.239 0.002 2 368 33 33 LYS HE2 H 2.736 0.002 2 369 33 33 LYS HE3 H 2.776 0.002 2 370 33 33 LYS HG2 H 0.966 0.002 2 371 33 33 LYS HG3 H 0.966 0.002 2 372 33 33 LYS C C 178.105 0.002 1 373 33 33 LYS CA C 57.002 0.002 1 374 33 33 LYS CB C 30.529 0.002 1 375 33 33 LYS CD C 28.680 0.002 1 376 33 33 LYS CE C 42.136 0.002 1 377 33 33 LYS CG C 25.187 0.002 1 378 33 33 LYS N N 117.114 0.005 1 379 34 34 CYS H H 7.353 0.002 1 380 34 34 CYS HA H 4.540 0.002 1 381 34 34 CYS HB2 H 3.756 0.002 2 382 34 34 CYS HB3 H 2.831 0.002 2 383 34 34 CYS C C 175.184 0.002 1 384 34 34 CYS CA C 55.088 0.002 1 385 34 34 CYS CB C 38.334 0.002 1 386 34 34 CYS N N 116.258 0.005 1 387 35 35 SER H H 8.621 0.002 1 388 35 35 SER HA H 4.108 0.002 1 389 35 35 SER HB2 H 3.964 0.002 2 390 35 35 SER HB3 H 4.062 0.002 2 391 35 35 SER C C 174.260 0.002 1 392 35 35 SER CA C 60.833 0.002 1 393 35 35 SER CB C 63.293 0.002 1 394 35 35 SER N N 117.328 0.005 1 395 36 36 ASN H H 8.108 0.002 1 396 36 36 ASN HA H 5.307 0.002 1 397 36 36 ASN HB2 H 2.485 0.002 2 398 36 36 ASN HB3 H 2.530 0.002 2 399 36 36 ASN HD21 H 7.060 0.002 2 400 36 36 ASN HD22 H 7.141 0.002 2 401 36 36 ASN CA C 49.926 0.002 1 402 36 36 ASN CB C 39.257 0.002 1 403 36 36 ASN N N 118.292 0.005 1 404 36 36 ASN ND2 N 113.047 0.005 1 405 37 37 PRO HA H 4.499 0.002 1 406 37 37 PRO HB2 H 2.248 0.002 2 407 37 37 PRO HB3 H 1.803 0.002 2 408 37 37 PRO HD2 H 3.693 0.002 2 409 37 37 PRO HD3 H 3.907 0.002 2 410 37 37 PRO HG2 H 2.024 0.002 2 411 37 37 PRO HG3 H 2.069 0.002 2 412 37 37 PRO C C 176.182 0.002 1 413 37 37 PRO CA C 62.356 0.002 1 414 37 37 PRO CB C 32.172 0.002 1 415 37 37 PRO CD C 50.650 0.002 1 416 37 37 PRO CG C 27.036 0.002 1 417 38 38 ALA H H 8.117 0.002 1 418 38 38 ALA HA H 4.736 0.002 1 419 38 38 ALA HB H 1.548 0.002 1 420 38 38 ALA C C 175.295 0.002 1 421 38 38 ALA CA C 53.058 0.002 1 422 38 38 ALA CB C 23.955 0.002 1 423 38 38 ALA N N 121.503 0.005 1 424 39 39 VAL H H 8.105 0.002 1 425 39 39 VAL HA H 4.108 0.002 1 426 39 39 VAL HB H 1.098 0.002 1 427 39 39 VAL HG1 H 0.214 0.002 4 428 39 39 VAL HG2 H -0.161 0.002 2 429 39 39 VAL C C 171.928 0.002 1 430 39 39 VAL CA C 60.346 0.002 1 431 39 39 VAL CB C 34.226 0.002 1 432 39 39 VAL CG1 C 22.106 0.002 2 433 39 39 VAL CG2 C 20.415 0.002 1 434 39 39 VAL N N 120.219 0.005 1 435 40 40 VAL H H 8.741 0.002 1 436 40 40 VAL HA H 4.463 0.002 1 437 40 40 VAL HB H 0.053 0.002 1 438 40 40 VAL HG1 H 0.275 0.002 4 439 40 40 VAL HG2 H 0.304 0.002 4 440 40 40 VAL C C 175.850 0.002 1 441 40 40 VAL CA C 59.355 0.002 1 442 40 40 VAL CB C 31.967 0.002 1 443 40 40 VAL CG1 C 23.133 0.002 2 444 40 40 VAL CG2 C 22.619 0.002 2 445 40 40 VAL N N 126.130 0.005 1 446 41 41 PHE H H 9.058 0.002 1 447 41 41 PHE HA H 5.110 0.002 1 448 41 41 PHE HB2 H 2.751 0.002 2 449 41 41 PHE HB3 H 2.970 0.002 2 450 41 41 PHE HD1 H 7.142 0.002 3 451 41 41 PHE HD2 H 7.142 0.002 3 452 41 41 PHE HE1 H 6.818 0.002 3 453 41 41 PHE HE2 H 6.818 0.002 3 454 41 41 PHE HZ H 7.082 0.002 1 455 41 41 PHE C C 174.371 0.002 1 456 41 41 PHE CA C 56.399 0.002 1 457 41 41 PHE CB C 40.801 0.002 1 458 41 41 PHE CD1 C 131.356 0.002 3 459 41 41 PHE CD2 C 131.356 0.002 3 460 41 41 PHE CE1 C 131.032 0.002 3 461 41 41 PHE CE2 C 131.032 0.002 3 462 41 41 PHE CZ C 129.414 0.002 1 463 41 41 PHE N N 123.300 0.005 1 464 42 42 VAL H H 8.806 0.002 1 465 42 42 VAL HA H 5.196 0.002 1 466 42 42 VAL HB H 2.000 0.002 1 467 42 42 VAL HG1 H 1.140 0.002 4 468 42 42 VAL HG2 H 1.061 0.002 4 469 42 42 VAL C C 177.718 0.002 1 470 42 42 VAL CA C 60.692 0.002 1 471 42 42 VAL CB C 32.583 0.002 1 472 42 42 VAL CG1 C 20.976 0.002 2 473 42 42 VAL CG2 C 21.181 0.002 2 474 42 42 VAL N N 123.588 0.005 1 475 43 43 THR H H 9.311 0.002 1 476 43 43 THR HA H 5.357 0.002 1 477 43 43 THR HB H 4.984 0.002 1 478 43 43 THR HG2 H 1.253 0.002 1 479 43 43 THR C C 177.033 0.002 1 480 43 43 THR CA C 60.773 0.002 1 481 43 43 THR CB C 71.389 0.002 1 482 43 43 THR CG2 C 21.284 0.002 1 483 43 43 THR N N 118.266 0.005 1 484 44 44 ARG H H 8.406 0.002 1 485 44 44 ARG HA H 4.036 0.002 1 486 44 44 ARG HB2 H 1.879 0.002 2 487 44 44 ARG HB3 H 2.008 0.002 2 488 44 44 ARG HD2 H 3.214 0.002 2 489 44 44 ARG HD3 H 3.214 0.002 2 490 44 44 ARG HG2 H 1.636 0.002 2 491 44 44 ARG HG3 H 1.636 0.002 2 492 44 44 ARG C C 176.997 0.002 1 493 44 44 ARG CA C 58.832 0.002 1 494 44 44 ARG CB C 29.399 0.002 1 495 44 44 ARG CD C 43.023 0.002 1 496 44 44 ARG CG C 28.680 0.002 1 497 44 44 ARG N N 118.399 0.005 1 498 45 45 LYS H H 7.588 0.002 1 499 45 45 LYS HA H 4.441 0.002 1 500 45 45 LYS HB2 H 1.581 0.002 2 501 45 45 LYS HB3 H 2.086 0.002 2 502 45 45 LYS HD2 H 1.636 0.002 2 503 45 45 LYS HE2 H 2.942 0.002 2 504 45 45 LYS HG2 H 1.324 0.002 2 505 45 45 LYS HG3 H 1.468 0.002 2 506 45 45 LYS C C 175.147 0.002 1 507 45 45 LYS CA C 55.593 0.002 1 508 45 45 LYS CB C 31.248 0.002 1 509 45 45 LYS CD C 28.680 0.002 1 510 45 45 LYS CE C 42.033 0.002 1 511 45 45 LYS CG C 25.187 0.002 1 512 45 45 LYS N N 116.900 0.005 1 513 46 46 ASN H H 8.288 0.002 1 514 46 46 ASN HA H 4.267 0.002 1 515 46 46 ASN HB2 H 2.927 0.002 2 516 46 46 ASN HB3 H 3.070 0.002 2 517 46 46 ASN HD21 H 6.877 0.002 2 518 46 46 ASN HD22 H 7.454 0.002 2 519 46 46 ASN C C 174.642 0.002 1 520 46 46 ASN CA C 54.684 0.002 1 521 46 46 ASN CB C 36.589 0.002 1 522 46 46 ASN N N 114.652 0.005 1 523 46 46 ASN ND2 N 112.939 0.005 1 524 47 47 ARG H H 7.437 0.002 1 525 47 47 ARG HA H 4.410 0.002 1 526 47 47 ARG HB2 H 1.708 0.002 2 527 47 47 ARG HB3 H 1.841 0.002 2 528 47 47 ARG HD2 H 3.056 0.002 2 529 47 47 ARG HD3 H 3.167 0.002 2 530 47 47 ARG HG2 H 1.492 0.002 2 531 47 47 ARG HG3 H 1.492 0.002 2 532 47 47 ARG C C 175.183 0.002 1 533 47 47 ARG CA C 55.773 0.002 1 534 47 47 ARG CB C 31.042 0.002 1 535 47 47 ARG CD C 43.416 0.002 1 536 47 47 ARG CG C 27.246 0.002 1 537 47 47 ARG N N 118.613 0.005 1 538 48 48 GLN H H 8.719 0.002 1 539 48 48 GLN HA H 4.780 0.002 1 540 48 48 GLN HB2 H 1.796 0.002 2 541 48 48 GLN HB3 H 2.293 0.002 2 542 48 48 GLN HE21 H 6.776 0.002 2 543 48 48 GLN HE22 H 7.459 0.002 2 544 48 48 GLN HG2 H 2.144 0.002 2 545 48 48 GLN HG3 H 2.648 0.002 2 546 48 48 GLN C C 174.408 0.002 1 547 48 48 GLN CA C 55.072 0.002 1 548 48 48 GLN CB C 29.501 0.002 1 549 48 48 GLN CG C 33.918 0.002 1 550 48 48 GLN N N 123.537 0.005 1 551 48 48 GLN NE2 N 109.086 0.005 1 552 49 49 VAL H H 8.981 0.002 1 553 49 49 VAL HA H 4.426 0.002 1 554 49 49 VAL HB H 2.218 0.002 1 555 49 49 VAL HG1 H 1.154 0.002 4 556 49 49 VAL HG2 H 0.979 0.002 4 557 49 49 VAL C C 175.074 0.002 1 558 49 49 VAL CA C 61.748 0.002 1 559 49 49 VAL CB C 34.295 0.002 1 560 49 49 VAL CG1 C 22.208 0.002 2 561 49 49 VAL CG2 C 20.565 0.002 2 562 49 49 VAL N N 122.999 0.005 1 563 50 50 CYS H H 8.972 0.002 1 564 50 50 CYS HA H 4.734 0.002 1 565 50 50 CYS HB2 H 2.721 0.002 2 566 50 50 CYS HB3 H 3.949 0.002 2 567 50 50 CYS C C 174.113 0.002 1 568 50 50 CYS CA C 58.529 0.002 1 569 50 50 CYS CB C 48.299 0.002 1 570 50 50 CYS N N 125.257 0.005 1 571 51 51 ALA H H 9.770 0.002 1 572 51 51 ALA HA H 4.911 0.002 1 573 51 51 ALA HB H 1.163 0.002 1 574 51 51 ALA C C 174.223 0.002 1 575 51 51 ALA CA C 50.749 0.002 1 576 51 51 ALA CB C 23.646 0.002 1 577 51 51 ALA N N 124.772 0.005 1 578 52 52 ASN H H 8.177 0.002 1 579 52 52 ASN HA H 3.808 0.002 1 580 52 52 ASN HB2 H 1.311 0.002 2 581 52 52 ASN HB3 H 2.470 0.002 2 582 52 52 ASN HD21 H 6.922 0.002 2 583 52 52 ASN HD22 H 7.166 0.002 2 584 52 52 ASN CA C 49.808 0.002 1 585 52 52 ASN CB C 38.746 0.002 1 586 52 52 ASN N N 120.219 0.005 1 587 52 52 ASN ND2 N 111.227 0.005 1 588 53 53 PRO HA H 3.883 0.002 1 589 53 53 PRO HB2 H 2.016 0.002 2 590 53 53 PRO HB3 H 2.016 0.002 2 591 53 53 PRO HD2 H 3.571 0.002 2 592 53 53 PRO HD3 H 4.009 0.002 2 593 53 53 PRO HG2 H 1.705 0.002 2 594 53 53 PRO HG3 H 1.863 0.002 2 595 53 53 PRO C C 175.518 0.002 1 596 53 53 PRO CA C 63.622 0.002 1 597 53 53 PRO CB C 31.967 0.002 1 598 53 53 PRO CD C 50.512 0.002 1 599 53 53 PRO CG C 26.625 0.002 1 600 54 54 GLU H H 7.564 0.002 1 601 54 54 GLU HA H 4.063 0.002 1 602 54 54 GLU HB2 H 1.663 0.002 2 603 54 54 GLU HB3 H 2.003 0.002 2 604 54 54 GLU HG2 H 2.226 0.002 2 605 54 54 GLU HG3 H 2.323 0.002 2 606 54 54 GLU C C 177.624 0.002 1 607 54 54 GLU CA C 55.974 0.002 1 608 54 54 GLU CB C 29.053 0.002 1 609 54 54 GLU CG C 34.329 0.002 1 610 54 54 GLU N N 113.582 0.005 1 611 55 55 LYS H H 7.205 0.002 1 612 55 55 LYS HA H 4.193 0.002 1 613 55 55 LYS HB2 H 1.465 0.002 2 614 55 55 LYS HB3 H 1.465 0.002 2 615 55 55 LYS HD2 H 1.720 0.002 2 616 55 55 LYS HD3 H 1.720 0.002 2 617 55 55 LYS HE2 H 2.904 0.002 2 618 55 55 LYS HE3 H 3.123 0.002 2 619 55 55 LYS HG2 H 1.196 0.002 2 620 55 55 LYS HG3 H 1.549 0.002 2 621 55 55 LYS C C 177.402 0.002 1 622 55 55 LYS CA C 53.970 0.002 1 623 55 55 LYS CB C 32.172 0.002 1 624 55 55 LYS CD C 27.961 0.002 1 625 55 55 LYS CE C 42.238 0.002 1 626 55 55 LYS CG C 24.674 0.002 1 627 55 55 LYS N N 117.931 0.005 1 628 56 56 LYS H H 8.770 0.002 1 629 56 56 LYS HA H 3.780 0.002 1 630 56 56 LYS HB2 H 1.930 0.002 2 631 56 56 LYS HB3 H 1.930 0.002 2 632 56 56 LYS HD2 H 1.704 0.002 2 633 56 56 LYS HD3 H 1.704 0.002 2 634 56 56 LYS HE2 H 3.001 0.002 2 635 56 56 LYS HE3 H 3.001 0.002 2 636 56 56 LYS HG2 H 1.378 0.002 2 637 56 56 LYS HG3 H 1.484 0.002 2 638 56 56 LYS C C 178.916 0.002 1 639 56 56 LYS CA C 60.294 0.002 1 640 56 56 LYS CB C 31.967 0.002 1 641 56 56 LYS CD C 29.296 0.002 1 642 56 56 LYS CE C 42.033 0.002 1 643 56 56 LYS CG C 24.879 0.002 1 644 56 56 LYS N N 124.929 0.005 1 645 57 57 TRP H H 8.083 0.002 1 646 57 57 TRP HA H 4.306 0.002 1 647 57 57 TRP HB2 H 3.088 0.002 2 648 57 57 TRP HB3 H 3.088 0.002 2 649 57 57 TRP HD1 H 7.560 0.002 1 650 57 57 TRP HE1 H 10.283 0.002 1 651 57 57 TRP HE3 H 6.145 0.002 1 652 57 57 TRP HH2 H 6.746 0.002 1 653 57 57 TRP HZ2 H 7.122 0.002 1 654 57 57 TRP HZ3 H 6.267 0.002 1 655 57 57 TRP C C 176.543 0.002 1 656 57 57 TRP CA C 58.962 0.002 1 657 57 57 TRP CB C 26.420 0.002 1 658 57 57 TRP CD1 C 128.120 0.002 1 659 57 57 TRP CE3 C 121.650 0.002 1 660 57 57 TRP CH2 C 122.944 0.002 1 661 57 57 TRP CZ2 C 114.532 0.002 1 662 57 57 TRP CZ3 C 121.326 0.002 1 663 57 57 TRP N N 115.230 0.005 1 664 57 57 TRP NE1 N 128.912 0.005 1 665 58 58 VAL H H 5.650 0.002 1 666 58 58 VAL HA H 2.685 0.002 1 667 58 58 VAL HB H 1.655 0.002 1 668 58 58 VAL HG1 H 0.321 0.002 1 669 58 58 VAL HG2 H -0.820 0.002 1 670 58 58 VAL C C 177.424 0.002 1 671 58 58 VAL CA C 65.760 0.002 1 672 58 58 VAL CB C 30.631 0.002 1 673 58 58 VAL CG1 C 21.079 0.002 2 674 58 58 VAL CG2 C 20.654 0.002 2 675 58 58 VAL N N 122.253 0.005 1 676 59 59 ARG H H 7.196 0.002 1 677 59 59 ARG HA H 3.769 0.002 1 678 59 59 ARG HB2 H 1.828 0.002 2 679 59 59 ARG HB3 H 1.828 0.002 2 680 59 59 ARG HD2 H 3.113 0.002 2 681 59 59 ARG HD3 H 3.113 0.002 2 682 59 59 ARG HG2 H 1.515 0.002 2 683 59 59 ARG HG3 H 1.687 0.002 2 684 59 59 ARG C C 178.992 0.002 1 685 59 59 ARG CA C 59.182 0.002 1 686 59 59 ARG CB C 29.399 0.002 1 687 59 59 ARG CD C 43.163 0.002 1 688 59 59 ARG CG C 27.344 0.002 1 689 59 59 ARG N N 118.127 0.005 1 690 60 60 GLU H H 8.301 0.002 1 691 60 60 GLU HA H 4.072 0.002 1 692 60 60 GLU HB2 H 2.205 0.002 2 693 60 60 GLU HB3 H 2.295 0.002 2 694 60 60 GLU HG2 H 2.383 0.002 2 695 60 60 GLU HG3 H 2.564 0.002 2 696 60 60 GLU C C 179.695 0.002 1 697 60 60 GLU CA C 59.015 0.002 1 698 60 60 GLU CB C 28.474 0.002 1 699 60 60 GLU CG C 35.151 0.002 1 700 60 60 GLU N N 118.292 0.005 1 701 61 61 TYR H H 8.582 0.002 1 702 61 61 TYR HA H 4.296 0.002 1 703 61 61 TYR HB2 H 2.728 0.002 2 704 61 61 TYR HB3 H 3.534 0.002 2 705 61 61 TYR HD1 H 6.776 0.002 3 706 61 61 TYR HD2 H 6.776 0.002 3 707 61 61 TYR HE1 H 6.692 0.002 3 708 61 61 TYR HE2 H 6.692 0.002 3 709 61 61 TYR C C 179.029 0.002 1 710 61 61 TYR CA C 59.922 0.002 1 711 61 61 TYR CB C 37.097 0.002 1 712 61 61 TYR CD1 C 131.032 0.002 3 713 61 61 TYR CD2 C 131.032 0.002 3 714 61 61 TYR CE1 C 117.444 0.002 3 715 61 61 TYR CE2 C 117.444 0.002 3 716 61 61 TYR N N 122.146 0.005 1 717 62 62 ILE H H 8.343 0.002 1 718 62 62 ILE HA H 3.199 0.002 1 719 62 62 ILE HB H 1.623 0.002 1 720 62 62 ILE HD1 H 0.495 0.002 1 721 62 62 ILE HG12 H 0.163 0.002 9 722 62 62 ILE HG13 H 1.436 0.002 9 723 62 62 ILE HG2 H 0.504 0.002 4 724 62 62 ILE C C 178.236 0.002 1 725 62 62 ILE CA C 66.035 0.002 1 726 62 62 ILE CB C 37.616 0.002 1 727 62 62 ILE CD1 C 13.888 0.002 1 728 62 62 ILE CG1 C 27.961 0.002 1 729 62 62 ILE CG2 C 16.559 0.002 1 730 62 62 ILE N N 119.148 0.005 1 731 63 63 ASN H H 7.839 0.002 1 732 63 63 ASN HA H 4.489 0.002 1 733 63 63 ASN HB2 H 2.889 0.002 2 734 63 63 ASN HB3 H 2.889 0.002 2 735 63 63 ASN HD21 H 6.801 0.002 2 736 63 63 ASN HD22 H 7.558 0.002 2 737 63 63 ASN C C 176.959 0.002 1 738 63 63 ASN CA C 55.762 0.002 1 739 63 63 ASN CB C 38.232 0.002 1 740 63 63 ASN N N 118.078 0.005 1 741 63 63 ASN ND2 N 111.441 0.005 1 742 64 64 SER H H 7.896 0.002 1 743 64 64 SER HA H 4.471 0.002 1 744 64 64 SER HB2 H 3.943 0.002 2 745 64 64 SER HB3 H 4.058 0.002 2 746 64 64 SER C C 175.480 0.002 1 747 64 64 SER CA C 59.955 0.002 1 748 64 64 SER CB C 63.708 0.002 1 749 64 64 SER N N 113.796 0.005 1 750 65 65 LEU H H 7.913 0.002 1 751 65 65 LEU HA H 4.402 0.002 1 752 65 65 LEU HB2 H 1.763 0.002 2 753 65 65 LEU HB3 H 1.914 0.002 2 754 65 65 LEU HD1 H 0.843 0.002 4 755 65 65 LEU HD2 H 0.808 0.002 4 756 65 65 LEU HG H 1.694 0.002 1 757 65 65 LEU C C 177.422 0.002 1 758 65 65 LEU CA C 55.703 0.002 1 759 65 65 LEU CB C 43.882 0.002 1 760 65 65 LEU CD1 C 26.933 0.002 2 761 65 65 LEU CD2 C 23.236 0.002 2 762 65 65 LEU CG C 27.139 0.002 1 763 65 65 LEU N N 122.681 0.005 1 764 66 66 SER H H 8.055 0.002 1 765 66 66 SER HA H 4.650 0.002 1 766 66 66 SER HB2 H 4.040 0.002 2 767 66 66 SER HB3 H 4.040 0.002 2 768 66 66 SER C C 173.964 0.002 1 769 66 66 SER CA C 58.856 0.002 1 770 66 66 SER CB C 63.992 0.002 1 771 66 66 SER N N 114.545 0.005 1 772 67 67 MET H H 8.029 0.002 1 773 67 67 MET HA H 4.528 0.002 1 774 67 67 MET HB2 H 2.038 0.002 2 775 67 67 MET HB3 H 2.182 0.002 2 776 67 67 MET HE H 2.137 0.002 1 777 67 67 MET HG2 H 2.592 0.002 2 778 67 67 MET C C 175.701 0.002 1 779 67 67 MET CA C 55.534 0.002 1 780 67 67 MET CB C 33.302 0.002 1 781 67 67 MET CE C 16.867 0.002 1 782 67 67 MET CG C 31.967 0.002 1 783 67 67 MET N N 121.610 0.005 1 784 68 68 SER H H 8.034 0.002 1 785 68 68 SER HA H 4.353 0.002 1 786 68 68 SER HB2 H 3.864 0.002 2 787 68 68 SER HB3 H 3.864 0.002 2 788 68 68 SER CA C 59.416 0.002 1 789 68 68 SER CB C 64.741 0.002 1 790 68 68 SER N N 121.289 0.005 1 stop_ loop_ _Atom_shift_assign_ID_ambiguity 150 '150,150' '194,194,194,195,195,195' '254,254,254' '427,427,427' '438,438,438,439,439,439' '467,467,467,468,468,468' '555,555,555,556,556,556' '668,668,668,669,669,669' '723,723,723' '754,754,754,755,755,755' stop_ save_