data_7323 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N nmr chemical shift assignments for the colicin immunity protein IM2 ; _BMRB_accession_number 7323 _BMRB_flat_file_name bmr7323.str _Entry_type original _Submission_date 2006-10-24 _Accession_date 2006-10-24 _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 Boetzel Ruth . . 2 Morel Bertrand . . 3 Macdonald Colin J. . 4 'Le Duff' Cecile S. . 5 Spronk Chris A.E.M. . 6 Bonvin Alexandre J.J.M. . 7 James Richard . . 8 Kleanthous Colin . . 9 Moore Geoffrey R. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 520 "13C chemical shifts" 301 "15N chemical shifts" 85 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-05-27 original author . stop_ loop_ _Related_BMRB_accession_number _Relationship 4352 'Im9 bound DNase domain of non cognate binding partner E9' 4115 'homologous Immunity protein Im9 bound to DNase domain of colicin E9' 4116 'homologous Immunity protein Im9' 4293 'DNase domain of non cognate binding partner E9' stop_ _Original_release_date 2011-05-27 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title 'The structural and energetic basis for high selectivity in a high-affinity protein-protein interaction' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 20479265 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Meenana Nicola A.G. . 2 Sharmaa Amit . . 3 Fleishmanb Sarel J. . 4 MacDonaldc Colin J. . 5 Morelc Bertrand . . 6 Boetzelc Ruth . . 7 Moorec Geoffrey R. . 8 Bakerb David . . 9 Kleanthousa Colin . . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U S A.' _Journal_volume 107 _Journal_issue 22 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 10080 _Page_last 10085 _Year . _Details . loop_ _Keyword 'non cognate immunity protein DNase complexes' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Colicin immunity protein IM2' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Colicin immunity protein IM2' $colicin_immunity_protein stop_ _System_molecular_weight 9995 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_colicin_immunity_protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common IM2 _Molecular_mass 9995 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 86 _Mol_residue_sequence ; MELKHSISDYTEAEFLEFVK KICRAEGATEEDDNKLVREF ERLTEHPDGSDLIYYPRDDR EDSPEGIVKEIKEWRAANGK SGFKQG ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLU 3 LEU 4 LYS 5 HIS 6 SER 7 ILE 8 SER 9 ASP 10 TYR 11 THR 12 GLU 13 ALA 14 GLU 15 PHE 16 LEU 17 GLU 18 PHE 19 VAL 20 LYS 21 LYS 22 ILE 23 CYS 24 ARG 25 ALA 26 GLU 27 GLY 28 ALA 29 THR 30 GLU 31 GLU 32 ASP 33 ASP 34 ASN 35 LYS 36 LEU 37 VAL 38 ARG 39 GLU 40 PHE 41 GLU 42 ARG 43 LEU 44 THR 45 GLU 46 HIS 47 PRO 48 ASP 49 GLY 50 SER 51 ASP 52 LEU 53 ILE 54 TYR 55 TYR 56 PRO 57 ARG 58 ASP 59 ASP 60 ARG 61 GLU 62 ASP 63 SER 64 PRO 65 GLU 66 GLY 67 ILE 68 VAL 69 LYS 70 GLU 71 ILE 72 LYS 73 GLU 74 TRP 75 ARG 76 ALA 77 ALA 78 ASN 79 GLY 80 LYS 81 SER 82 GLY 83 PHE 84 LYS 85 GLN 86 GLY stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-08 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 2NO8 "Nmr Structure Analysis Of The Colicin Immuntiy Protein Im2" 100.00 86 100.00 100.00 4.63e-55 PDB 2WPT "The Crystal Structure Of Im2 In Complex With Colicin E9 Dnase" 100.00 86 97.67 97.67 1.85e-52 PDB 3U43 "Crystal Structure Of The Colicin E2 Dnase-Im2 Complex" 100.00 94 100.00 100.00 3.78e-55 EMBL CAA25610 "unnamed protein product [Escherichia coli]" 100.00 86 100.00 100.00 4.63e-55 EMBL CAA26146 "unnamed protein product [Escherichia coli]" 100.00 86 100.00 100.00 4.63e-55 GB AAA23069 "colicin immunity protein (ceiB) [Plasmid ColE2]" 100.00 86 100.00 100.00 4.63e-55 GB AAN28374 "colicin immunity protein [Escherichia coli]" 100.00 86 98.84 98.84 3.44e-54 GB ABI95491 "Imm [Escherichia coli]" 100.00 86 100.00 100.00 4.63e-55 GB ACH81154 "micricin-E2 immunity protein [Escherichia coli]" 100.00 86 100.00 100.00 4.63e-55 GB EDV85355 "colicin-E7 immunity protein [Escherichia coli E110019]" 100.00 86 100.00 100.00 4.63e-55 REF WP_000420691 "colicin immunity protein ImmE2, partial [Escherichia coli]" 90.70 78 100.00 100.00 1.27e-48 REF WP_000420692 "MULTISPECIES: colicin transporter [Enterobacteriaceae]" 100.00 86 98.84 98.84 3.44e-54 REF WP_000420693 "colicin transporter [Escherichia coli]" 100.00 86 100.00 100.00 4.63e-55 REF WP_024222287 "colicin immunity protein, partial [Escherichia coli]" 66.28 57 100.00 100.00 2.15e-32 REF WP_032311204 "colicin immunity protein, partial [Escherichia coli]" 70.93 61 100.00 100.00 7.05e-35 SP P04482 "RecName: Full=Colicin-E2 immunity protein; AltName: Full=ImmE2; AltName: Full=Microcin-E2 immunity protein [Escherichia coli]" 100.00 86 100.00 100.00 4.63e-55 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _Organism_acronym _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $colicin_immunity_protein 'E. coli' 'E. coli' 562 Eubacteria . Escherichica coli 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 $colicin_immunity_protein 'recombinant technology' . . . . . 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 $colicin_immunity_protein 1.8 mM '[U-100% 13C; U-100% 15N]' 'Sodium Azide' 14 mM . DTT 5 mM . 'Potassium Phosphate' 50 mM . stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_1H15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name 1H15N_HSQC _Sample_label $sample_1 save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HBHA(CBCACO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name HBHA(CBCACO)NH _Sample_label $sample_1 save_ save_HCCH-TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label $sample_1 save_ save_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HN(CA)HA_6 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)HA _Sample_label $sample_1 save_ save_15N_NOESYHSQC_7 _Saveframe_category NMR_applied_experiment _Experiment_name 15N_NOESYHSQC _Sample_label $sample_1 save_ save_13C_NOESYHSQC_8 _Saveframe_category NMR_applied_experiment _Experiment_name 13C_NOESYHSQC _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details '1.8mM solution of protein at 25C, buffered to pH 6.2 with 50 mM phosphate and stabilised with azide' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 0.05 pH temperature 298 0.05 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.0 . 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label 1H15N_HSQC CBCA(CO)NH HBHA(CBCACO)NH HCCH-TOCSY HNCACB HN(CA)HA 15N_NOESYHSQC 13C_NOESYHSQC stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'Colicin immunity protein IM2' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 GLU HA H 4.351 0.015 1 2 2 2 GLU HB2 H 1.977 0.015 1 3 2 2 GLU HB3 H 1.885 0.015 1 4 2 2 GLU HG2 H 2.220 0.015 2 5 2 2 GLU HG3 H 2.220 0.015 2 6 2 2 GLU CA C 56.111 0.3 1 7 2 2 GLU CB C 30.473 0.3 1 8 2 2 GLU CG C 36.168 0.3 1 9 3 3 LEU H H 8.489 0.015 1 10 3 3 LEU HA H 4.298 0.015 1 11 3 3 LEU HB2 H 1.563 0.015 1 12 3 3 LEU HB3 H 1.423 0.015 1 13 3 3 LEU HG H 1.560 0.015 1 14 3 3 LEU HD1 H 0.891 0.015 2 15 3 3 LEU HD2 H 0.822 0.015 2 16 3 3 LEU CA C 54.834 0.3 1 17 3 3 LEU CB C 42.153 0.3 1 18 3 3 LEU CG C 27.050 0.3 1 19 3 3 LEU CD1 C 24.909 0.3 1 20 3 3 LEU CD2 C 23.490 0.3 1 21 3 3 LEU N N 125.033 0.3 1 22 4 4 LYS H H 8.146 0.015 1 23 4 4 LYS HA H 4.290 0.015 1 24 4 4 LYS HB2 H 1.582 0.015 1 25 4 4 LYS HB3 H 1.504 0.015 1 26 4 4 LYS HG2 H 1.044 0.015 2 27 4 4 LYS HG3 H 1.044 0.015 2 28 4 4 LYS HD2 H 0.826 0.015 1 29 4 4 LYS HD3 H 0.600 0.015 1 30 4 4 LYS HE2 H 2.546 0.015 1 31 4 4 LYS HE3 H 2.473 0.015 1 32 4 4 LYS CA C 55.330 0.3 1 33 4 4 LYS CB C 33.463 0.3 1 34 4 4 LYS CG C 25.056 0.3 1 35 4 4 LYS CD C 28.616 0.3 1 36 4 4 LYS CE C 42.293 0.3 1 37 4 4 LYS N N 122.100 0.3 1 38 5 5 HIS H H 8.815 0.015 1 39 5 5 HIS HA H 4.563 0.015 1 40 5 5 HIS HB2 H 3.297 0.015 1 41 5 5 HIS HB3 H 3.208 0.015 1 42 5 5 HIS HD2 H 7.230 0.015 1 43 5 5 HIS HE1 H 8.266 0.015 1 44 5 5 HIS CA C 58.112 0.3 1 45 5 5 HIS CB C 30.473 0.3 1 46 5 5 HIS CD2 C 120.114 0.3 1 47 5 5 HIS CE1 C 137.228 0.3 1 48 5 5 HIS N N 120.682 0.3 1 49 6 6 SER H H 8.612 0.015 1 50 6 6 SER HA H 4.835 0.015 1 51 6 6 SER HB2 H 3.875 0.015 1 52 6 6 SER HB3 H 3.700 0.015 1 53 6 6 SER CA C 56.410 0.3 1 54 6 6 SER CB C 65.957 0.3 1 55 6 6 SER N N 114.108 0.3 1 56 7 7 ILE H H 9.400 0.015 1 57 7 7 ILE HA H 3.957 0.015 1 58 7 7 ILE HB H 1.522 0.015 1 59 7 7 ILE HG12 H 0.885 0.015 1 60 7 7 ILE HG13 H 0.794 0.015 1 61 7 7 ILE HG2 H 0.429 0.015 1 62 7 7 ILE HD1 H -0.192 0.015 1 63 7 7 ILE CA C 65.099 0.3 1 64 7 7 ILE CB C 37.150 0.3 1 65 7 7 ILE CG1 C 30.331 0.3 1 66 7 7 ILE CG2 C 15.224 0.3 1 67 7 7 ILE CD1 C 13.511 0.3 1 68 7 7 ILE N N 126.254 0.3 1 69 8 8 SER H H 7.535 0.015 1 70 8 8 SER HA H 4.740 0.015 1 71 8 8 SER HB2 H 3.941 0.015 1 72 8 8 SER HB3 H 3.814 0.015 1 73 8 8 SER CA C 59.291 0.3 1 74 8 8 SER CB C 63.160 0.3 1 75 8 8 SER N N 113.151 0.3 1 76 9 9 ASP H H 7.948 0.015 1 77 9 9 ASP HA H 4.778 0.015 1 78 9 9 ASP HB2 H 2.841 0.015 2 79 9 9 ASP HB3 H 2.841 0.015 2 80 9 9 ASP CA C 55.258 0.3 1 81 9 9 ASP CB C 42.321 0.3 1 82 9 9 ASP N N 118.127 0.3 1 83 10 10 TYR H H 8.352 0.015 1 84 10 10 TYR HA H 4.823 0.015 1 85 10 10 TYR HB2 H 3.588 0.015 1 86 10 10 TYR HB3 H 3.412 0.015 1 87 10 10 TYR HD1 H 7.252 0.015 3 88 10 10 TYR HD2 H 7.252 0.015 3 89 10 10 TYR HE1 H 6.570 0.015 3 90 10 10 TYR HE2 H 6.570 0.015 3 91 10 10 TYR CA C 57.961 0.3 1 92 10 10 TYR CB C 40.159 0.3 1 93 10 10 TYR CD1 C 132.983 0.3 3 94 10 10 TYR CD2 C 132.983 0.3 3 95 10 10 TYR CE1 C 118.435 0.3 3 96 10 10 TYR CE2 C 118.435 0.3 3 97 10 10 TYR N N 121.210 0.3 1 98 11 11 THR H H 8.902 0.015 1 99 11 11 THR HA H 5.011 0.015 1 100 11 11 THR HB H 4.675 0.015 1 101 11 11 THR HG2 H 1.214 0.015 1 102 11 11 THR CA C 60.960 0.3 1 103 11 11 THR CB C 70.669 0.3 1 104 11 11 THR CG2 C 21.909 0.3 1 105 11 11 THR N N 112.523 0.3 1 106 12 12 GLU H H 9.286 0.015 1 107 12 12 GLU HA H 2.377 0.015 1 108 12 12 GLU HB2 H 1.815 0.015 1 109 12 12 GLU HB3 H 1.765 0.015 1 110 12 12 GLU HG2 H 1.991 0.015 1 111 12 12 GLU HG3 H 1.711 0.015 1 112 12 12 GLU CA C 60.385 0.3 1 113 12 12 GLU CB C 29.124 0.3 1 114 12 12 GLU CG C 35.601 0.3 1 115 12 12 GLU N N 124.494 0.3 1 116 13 13 ALA H H 8.348 0.015 1 117 13 13 ALA HA H 4.095 0.015 1 118 13 13 ALA HB H 1.410 0.015 1 119 13 13 ALA CA C 55.117 0.3 1 120 13 13 ALA CB C 18.360 0.3 1 121 13 13 ALA N N 118.915 0.3 1 122 14 14 GLU H H 7.988 0.015 1 123 14 14 GLU HA H 4.111 0.015 1 124 14 14 GLU HB2 H 2.636 0.015 1 125 14 14 GLU HB3 H 2.238 0.015 1 126 14 14 GLU HG2 H 2.502 0.015 1 127 14 14 GLU HG3 H 2.345 0.015 1 128 14 14 GLU CA C 58.741 0.3 1 129 14 14 GLU CB C 31.323 0.3 1 130 14 14 GLU CG C 37.017 0.3 1 131 14 14 GLU N N 118.961 0.3 1 132 15 15 PHE H H 8.984 0.015 1 133 15 15 PHE HA H 4.144 0.015 1 134 15 15 PHE HB2 H 2.944 0.015 1 135 15 15 PHE HB3 H 2.724 0.015 1 136 15 15 PHE HD1 H 6.708 0.015 3 137 15 15 PHE HD2 H 6.708 0.015 3 138 15 15 PHE HE1 H 6.970 0.015 3 139 15 15 PHE HE2 H 6.970 0.015 3 140 15 15 PHE HZ H 6.920 0.015 1 141 15 15 PHE CA C 62.241 0.3 1 142 15 15 PHE CB C 40.301 0.3 1 143 15 15 PHE CD1 C 132.160 0.3 3 144 15 15 PHE CD2 C 132.160 0.3 3 145 15 15 PHE CE1 C 130.558 0.3 3 146 15 15 PHE CE2 C 130.558 0.3 3 147 15 15 PHE CZ C 128.630 0.3 1 148 15 15 PHE N N 123.683 0.3 1 149 16 16 LEU H H 8.960 0.015 1 150 16 16 LEU HA H 3.944 0.015 1 151 16 16 LEU HB2 H 2.115 0.015 1 152 16 16 LEU HB3 H 1.630 0.015 1 153 16 16 LEU HG H 1.449 0.015 1 154 16 16 LEU HD1 H 1.010 0.015 2 155 16 16 LEU HD2 H 0.839 0.015 2 156 16 16 LEU CA C 58.642 0.3 1 157 16 16 LEU CB C 40.865 0.3 1 158 16 16 LEU CG C 27.479 0.3 1 159 16 16 LEU CD1 C 25.627 0.3 1 160 16 16 LEU CD2 C 23.914 0.3 1 161 16 16 LEU N N 120.732 0.3 1 162 17 17 GLU H H 7.670 0.015 1 163 17 17 GLU HA H 3.923 0.015 1 164 17 17 GLU HB2 H 2.174 0.015 2 165 17 17 GLU HB3 H 2.174 0.015 2 166 17 17 GLU HG2 H 2.405 0.015 2 167 17 17 GLU HG3 H 2.405 0.015 2 168 17 17 GLU CA C 59.462 0.3 1 169 17 17 GLU CB C 29.105 0.3 1 170 17 17 GLU CG C 35.938 0.3 1 171 17 17 GLU N N 117.377 0.3 1 172 18 18 PHE H H 7.538 0.015 1 173 18 18 PHE HA H 4.365 0.015 1 174 18 18 PHE HB2 H 3.179 0.015 2 175 18 18 PHE HB3 H 3.179 0.015 2 176 18 18 PHE HD1 H 6.957 0.015 3 177 18 18 PHE HD2 H 6.957 0.015 3 178 18 18 PHE HE1 H 7.165 0.015 3 179 18 18 PHE HE2 H 7.165 0.015 3 180 18 18 PHE HZ H 6.936 0.015 1 181 18 18 PHE CA C 60.349 0.3 1 182 18 18 PHE CB C 38.667 0.3 1 183 18 18 PHE CD1 C 131.400 0.3 3 184 18 18 PHE CD2 C 131.400 0.3 3 185 18 18 PHE CE1 C 131.300 0.3 3 186 18 18 PHE CE2 C 131.300 0.3 3 187 18 18 PHE CZ C 129.630 0.3 1 188 18 18 PHE N N 122.175 0.3 1 189 19 19 VAL H H 8.237 0.015 1 190 19 19 VAL HA H 3.000 0.015 1 191 19 19 VAL HB H 1.940 0.015 1 192 19 19 VAL HG1 H 0.682 0.015 2 193 19 19 VAL HG2 H 0.786 0.015 2 194 19 19 VAL CA C 66.786 0.3 1 195 19 19 VAL CB C 31.577 0.3 1 196 19 19 VAL CG1 C 25.078 0.3 1 197 19 19 VAL CG2 C 23.204 0.3 1 198 19 19 VAL N N 119.437 0.3 1 199 20 20 LYS H H 8.779 0.015 1 200 20 20 LYS HA H 3.615 0.015 1 201 20 20 LYS HB2 H 1.885 0.015 1 202 20 20 LYS HB3 H 1.766 0.015 1 203 20 20 LYS HG2 H 1.597 0.015 1 204 20 20 LYS HG3 H 1.283 0.015 1 205 20 20 LYS HD2 H 1.605 0.015 2 206 20 20 LYS HD3 H 1.605 0.015 2 207 20 20 LYS HE2 H 2.906 0.015 1 208 20 20 LYS HE3 H 2.705 0.015 1 209 20 20 LYS CA C 60.796 0.3 1 210 20 20 LYS CB C 32.585 0.3 1 211 20 20 LYS CG C 26.907 0.3 1 212 20 20 LYS CD C 30.043 0.3 1 213 20 20 LYS CE C 42.009 0.3 1 214 20 20 LYS N N 119.905 0.3 1 215 21 21 LYS H H 7.555 0.015 1 216 21 21 LYS HA H 3.842 0.015 1 217 21 21 LYS HB2 H 1.923 0.015 2 218 21 21 LYS HB3 H 1.923 0.015 2 219 21 21 LYS HG2 H 1.300 0.015 2 220 21 21 LYS HG3 H 1.300 0.015 2 221 21 21 LYS HD2 H 1.692 0.015 2 222 21 21 LYS HD3 H 1.692 0.015 2 223 21 21 LYS HE2 H 2.994 0.015 2 224 21 21 LYS HE3 H 2.994 0.015 2 225 21 21 LYS CA C 59.534 0.3 1 226 21 21 LYS CB C 32.178 0.3 1 227 21 21 LYS CG C 25.197 0.3 1 228 21 21 LYS CD C 29.614 0.3 1 229 21 21 LYS CE C 42.153 0.3 1 230 21 21 LYS N N 118.579 0.3 1 231 22 22 ILE H H 7.388 0.015 1 232 22 22 ILE HA H 3.532 0.015 1 233 22 22 ILE HB H 1.656 0.015 1 234 22 22 ILE HG12 H 1.271 0.015 1 235 22 22 ILE HG13 H 0.579 0.015 1 236 22 22 ILE HG2 H 0.525 0.015 1 237 22 22 ILE HD1 H 0.144 0.015 1 238 22 22 ILE CA C 64.804 0.3 1 239 22 22 ILE CB C 38.022 0.3 1 240 22 22 ILE CG1 C 28.469 0.3 1 241 22 22 ILE CG2 C 17.642 0.3 1 242 22 22 ILE CD1 C 14.218 0.3 1 243 22 22 ILE N N 118.523 0.3 1 244 23 23 CYS H H 7.946 0.015 1 245 23 23 CYS HA H 3.943 0.015 1 246 23 23 CYS HB2 H 2.889 0.015 1 247 23 23 CYS HB3 H 2.623 0.015 1 248 23 23 CYS CA C 62.416 0.3 1 249 23 23 CYS CB C 27.115 0.3 1 250 23 23 CYS N N 117.473 0.3 1 251 24 24 ARG H H 7.775 0.015 1 252 24 24 ARG HA H 4.177 0.015 1 253 24 24 ARG HB2 H 1.812 0.015 2 254 24 24 ARG HB3 H 1.812 0.015 2 255 24 24 ARG HG2 H 1.721 0.015 1 256 24 24 ARG HG3 H 1.563 0.015 1 257 24 24 ARG HD2 H 3.189 0.015 1 258 24 24 ARG HD3 H 3.112 0.015 1 259 24 24 ARG CA C 57.063 0.3 1 260 24 24 ARG CB C 30.596 0.3 1 261 24 24 ARG CG C 27.620 0.3 1 262 24 24 ARG CD C 43.577 0.3 1 263 24 24 ARG N N 119.016 0.3 1 264 25 25 ALA H H 7.723 0.015 1 265 25 25 ALA HA H 4.170 0.015 1 266 25 25 ALA HB H 1.365 0.015 1 267 25 25 ALA CA C 53.123 0.3 1 268 25 25 ALA CB C 18.075 0.3 1 269 25 25 ALA N N 122.771 0.3 1 270 26 26 GLU H H 8.450 0.015 1 271 26 26 GLU HA H 4.353 0.015 1 272 26 26 GLU HB2 H 2.033 0.015 2 273 26 26 GLU HB3 H 2.033 0.015 2 274 26 26 GLU HG2 H 2.222 0.015 2 275 26 26 GLU HG3 H 2.222 0.015 2 276 26 26 GLU CA C 56.399 0.3 1 277 26 26 GLU CB C 30.452 0.3 1 278 26 26 GLU CG C 36.125 0.3 1 279 26 26 GLU N N 118.768 0.3 1 280 27 27 GLY H H 8.782 0.015 1 281 27 27 GLY HA2 H 3.862 0.015 2 282 27 27 GLY HA3 H 3.862 0.015 2 283 27 27 GLY CA C 45.526 0.3 1 284 27 27 GLY N N 111.249 0.3 1 285 28 28 ALA H H 8.404 0.015 1 286 28 28 ALA HA H 4.330 0.015 1 287 28 28 ALA HB H 1.450 0.015 1 288 28 28 ALA CA C 53.408 0.3 1 289 28 28 ALA CB C 19.216 0.3 1 290 28 28 ALA N N 124.575 0.3 1 291 29 29 THR H H 8.101 0.015 1 292 29 29 THR HA H 4.471 0.015 1 293 29 29 THR HB H 4.396 0.015 1 294 29 29 THR HG2 H 1.213 0.015 1 295 29 29 THR CA C 60.873 0.3 1 296 29 29 THR CB C 71.146 0.3 1 297 29 29 THR CG2 C 21.780 0.3 1 298 29 29 THR N N 109.930 0.3 1 299 30 30 GLU H H 8.691 0.015 1 300 30 30 GLU HA H 4.236 0.015 1 301 30 30 GLU HB2 H 2.081 0.015 1 302 30 30 GLU HB3 H 2.003 0.015 1 303 30 30 GLU HG2 H 2.325 0.015 2 304 30 30 GLU HG3 H 2.325 0.015 2 305 30 30 GLU CA C 57.968 0.3 1 306 30 30 GLU CB C 29.781 0.3 1 307 30 30 GLU CG C 36.310 0.3 1 308 30 30 GLU N N 122.115 0.3 1 309 31 31 GLU H H 8.399 0.015 1 310 31 31 GLU HA H 4.201 0.015 1 311 31 31 GLU HB2 H 2.004 0.015 2 312 31 31 GLU HB3 H 2.004 0.015 2 313 31 31 GLU HG2 H 2.290 0.015 2 314 31 31 GLU HG3 H 2.290 0.015 2 315 31 31 GLU CA C 58.111 0.3 1 316 31 31 GLU CB C 29.690 0.3 1 317 31 31 GLU CG C 36.176 0.3 1 318 31 31 GLU N N 120.005 0.3 1 319 32 32 ASP H H 8.112 0.015 1 320 32 32 ASP HA H 4.486 0.015 1 321 32 32 ASP HB2 H 2.738 0.015 2 322 32 32 ASP HB3 H 2.738 0.015 2 323 32 32 ASP CA C 56.255 0.3 1 324 32 32 ASP CB C 41.013 0.3 1 325 32 32 ASP N N 119.828 0.3 1 326 33 33 ASP H H 7.908 0.015 1 327 33 33 ASP HA H 4.566 0.015 1 328 33 33 ASP HB2 H 2.714 0.015 2 329 33 33 ASP HB3 H 2.714 0.015 2 330 33 33 ASP CA C 56.258 0.3 1 331 33 33 ASP CB C 40.585 0.3 1 332 33 33 ASP N N 120.363 0.3 1 333 34 34 ASN H H 8.505 0.015 1 334 34 34 ASN HA H 4.555 0.015 1 335 34 34 ASN HB2 H 2.898 0.015 1 336 34 34 ASN HB3 H 2.878 0.015 1 337 34 34 ASN HD21 H 7.712 0.015 1 338 34 34 ASN HD22 H 7.005 0.015 1 339 34 34 ASN CA C 55.400 0.3 1 340 34 34 ASN CB C 38.449 0.3 1 341 34 34 ASN N N 119.121 0.3 1 342 34 34 ASN ND2 N 111.878 0.3 1 343 35 35 LYS H H 8.199 0.015 1 344 35 35 LYS HA H 4.040 0.015 1 345 35 35 LYS HB2 H 2.017 0.015 1 346 35 35 LYS HB3 H 1.957 0.015 1 347 35 35 LYS HG2 H 1.663 0.015 1 348 35 35 LYS HG3 H 1.496 0.015 1 349 35 35 LYS HD2 H 1.766 0.015 2 350 35 35 LYS HD3 H 1.766 0.015 2 351 35 35 LYS HE2 H 3.030 0.015 2 352 35 35 LYS HE3 H 3.030 0.015 2 353 35 35 LYS CA C 59.841 0.3 1 354 35 35 LYS CB C 32.564 0.3 1 355 35 35 LYS CG C 25.374 0.3 1 356 35 35 LYS CD C 29.555 0.3 1 357 35 35 LYS CE C 42.128 0.3 1 358 35 35 LYS N N 120.089 0.3 1 359 36 36 LEU H H 7.876 0.015 1 360 36 36 LEU HA H 4.288 0.015 1 361 36 36 LEU HB2 H 1.994 0.015 1 362 36 36 LEU HB3 H 1.394 0.015 1 363 36 36 LEU HG H 1.902 0.015 1 364 36 36 LEU HD1 H 0.880 0.015 2 365 36 36 LEU HD2 H 0.917 0.015 2 366 36 36 LEU CA C 58.101 0.3 1 367 36 36 LEU CB C 41.725 0.3 1 368 36 36 LEU CG C 27.012 0.3 1 369 36 36 LEU CD1 C 25.622 0.3 1 370 36 36 LEU CD2 C 22.858 0.3 1 371 36 36 LEU N N 119.062 0.3 1 372 37 37 VAL H H 7.914 0.015 1 373 37 37 VAL HA H 3.522 0.015 1 374 37 37 VAL HB H 2.250 0.015 1 375 37 37 VAL HG1 H 1.078 0.015 2 376 37 37 VAL HG2 H 1.046 0.015 2 377 37 37 VAL CA C 67.319 0.3 1 378 37 37 VAL CB C 31.532 0.3 1 379 37 37 VAL CG1 C 23.795 0.3 1 380 37 37 VAL CG2 C 22.410 0.3 1 381 37 37 VAL N N 120.190 0.3 1 382 38 38 ARG H H 8.213 0.015 1 383 38 38 ARG HA H 4.382 0.015 1 384 38 38 ARG HB2 H 2.095 0.015 1 385 38 38 ARG HB3 H 2.010 0.015 1 386 38 38 ARG HG2 H 1.878 0.015 1 387 38 38 ARG HG3 H 1.848 0.015 1 388 38 38 ARG HD2 H 3.315 0.015 2 389 38 38 ARG HD3 H 3.315 0.015 2 390 38 38 ARG CA C 59.249 0.3 1 391 38 38 ARG CB C 30.185 0.3 1 392 38 38 ARG CG C 27.476 0.3 1 393 38 38 ARG CD C 43.576 0.3 1 394 38 38 ARG N N 119.437 0.3 1 395 39 39 GLU H H 7.976 0.015 1 396 39 39 GLU HA H 4.710 0.015 1 397 39 39 GLU HB2 H 2.368 0.015 2 398 39 39 GLU HB3 H 2.368 0.015 2 399 39 39 GLU HG2 H 2.536 0.015 1 400 39 39 GLU HG3 H 2.378 0.015 1 401 39 39 GLU CA C 58.461 0.3 1 402 39 39 GLU CB C 29.094 0.3 1 403 39 39 GLU CG C 34.748 0.3 1 404 39 39 GLU N N 121.523 0.3 1 405 40 40 PHE H H 8.874 0.015 1 406 40 40 PHE HA H 4.233 0.015 1 407 40 40 PHE HB2 H 3.826 0.015 1 408 40 40 PHE HB3 H 3.187 0.015 1 409 40 40 PHE HD1 H 7.333 0.015 3 410 40 40 PHE HD2 H 7.333 0.015 3 411 40 40 PHE HE1 H 7.183 0.015 3 412 40 40 PHE HE2 H 7.183 0.015 3 413 40 40 PHE HZ H 6.859 0.015 1 414 40 40 PHE CA C 62.951 0.3 1 415 40 40 PHE CB C 38.663 0.3 1 416 40 40 PHE CD1 C 129.279 0.3 3 417 40 40 PHE CD2 C 129.279 0.3 3 418 40 40 PHE CE1 C 130.340 0.3 3 419 40 40 PHE CE2 C 130.340 0.3 3 420 40 40 PHE CZ C 131.900 0.3 1 421 40 40 PHE N N 121.972 0.3 1 422 41 41 GLU H H 8.667 0.015 1 423 41 41 GLU HA H 3.688 0.015 1 424 41 41 GLU HB2 H 2.536 0.015 1 425 41 41 GLU HB3 H 2.118 0.015 1 426 41 41 GLU HG2 H 2.921 0.015 1 427 41 41 GLU HG3 H 2.056 0.015 1 428 41 41 GLU CA C 60.533 0.3 1 429 41 41 GLU CB C 29.616 0.3 1 430 41 41 GLU CG C 37.537 0.3 1 431 41 41 GLU N N 121.262 0.3 1 432 42 42 ARG H H 8.179 0.015 1 433 42 42 ARG HA H 3.989 0.015 1 434 42 42 ARG HB2 H 2.073 0.015 1 435 42 42 ARG HB3 H 1.996 0.015 1 436 42 42 ARG HG2 H 1.718 0.015 1 437 42 42 ARG HG3 H 1.490 0.015 1 438 42 42 ARG HD2 H 3.466 0.015 1 439 42 42 ARG HD3 H 3.063 0.015 1 440 42 42 ARG CA C 59.251 0.3 1 441 42 42 ARG CB C 31.039 0.3 1 442 42 42 ARG CG C 27.266 0.3 1 443 42 42 ARG CD C 42.725 0.3 1 444 42 42 ARG N N 121.371 0.3 1 445 43 43 LEU H H 8.828 0.015 1 446 43 43 LEU HA H 4.026 0.015 1 447 43 43 LEU HB2 H 1.896 0.015 1 448 43 43 LEU HB3 H 0.974 0.015 1 449 43 43 LEU HG H 1.803 0.015 1 450 43 43 LEU HD1 H 0.706 0.015 2 451 43 43 LEU HD2 H 0.715 0.015 2 452 43 43 LEU CA C 56.682 0.3 1 453 43 43 LEU CB C 44.733 0.3 1 454 43 43 LEU CG C 27.260 0.3 1 455 43 43 LEU CD1 C 26.718 0.3 1 456 43 43 LEU CD2 C 23.061 0.3 1 457 43 43 LEU N N 116.108 0.3 1 458 44 44 THR H H 7.762 0.015 1 459 44 44 THR HA H 3.549 0.015 1 460 44 44 THR HB H 3.772 0.015 1 461 44 44 THR HG2 H 0.726 0.015 1 462 44 44 THR CA C 65.336 0.3 1 463 44 44 THR CB C 69.979 0.3 1 464 44 44 THR CG2 C 22.521 0.3 1 465 44 44 THR N N 104.411 0.3 1 466 45 45 GLU H H 7.307 0.015 1 467 45 45 GLU HA H 3.845 0.015 1 468 45 45 GLU HB2 H 2.457 0.015 1 469 45 45 GLU HB3 H 2.379 0.015 1 470 45 45 GLU HG2 H 2.224 0.015 1 471 45 45 GLU HG3 H 2.130 0.015 1 472 45 45 GLU CA C 57.539 0.3 1 473 45 45 GLU CB C 28.902 0.3 1 474 45 45 GLU CG C 37.729 0.3 1 475 45 45 GLU N N 111.476 0.3 1 476 46 46 HIS H H 7.267 0.015 1 477 46 46 HIS HA H 3.032 0.015 1 478 46 46 HIS HB2 H 2.577 0.015 1 479 46 46 HIS HB3 H 2.076 0.015 1 480 46 46 HIS HD2 H 6.105 0.015 1 481 46 46 HIS HE1 H 7.719 0.015 1 482 46 46 HIS CA C 55.687 0.3 1 483 46 46 HIS CB C 31.879 0.3 1 484 46 46 HIS CD2 C 116.160 0.3 1 485 46 46 HIS CE1 C 139.072 0.3 1 486 46 46 HIS N N 119.787 0.3 1 487 47 47 PRO HA H 4.170 0.015 1 488 47 47 PRO HB2 H 2.209 0.015 1 489 47 47 PRO HB3 H 1.822 0.015 1 490 47 47 PRO HG2 H 1.780 0.015 1 491 47 47 PRO HG3 H 1.549 0.015 1 492 47 47 PRO HD2 H 2.689 0.015 1 493 47 47 PRO HD3 H 1.081 0.015 1 494 47 47 PRO CA C 64.661 0.3 1 495 47 47 PRO CB C 32.037 0.3 1 496 47 47 PRO CG C 26.765 0.3 1 497 47 47 PRO CD C 50.556 0.3 1 498 48 48 ASP H H 10.771 0.015 1 499 48 48 ASP HA H 4.736 0.015 1 500 48 48 ASP HB2 H 2.664 0.015 1 501 48 48 ASP HB3 H 2.562 0.015 1 502 48 48 ASP CA C 55.267 0.3 1 503 48 48 ASP CB C 40.872 0.3 1 504 48 48 ASP N N 121.157 0.3 1 505 49 49 GLY H H 7.920 0.015 1 506 49 49 GLY HA2 H 4.071 0.015 1 507 49 49 GLY HA3 H 3.759 0.015 1 508 49 49 GLY CA C 47.413 0.3 1 509 49 49 GLY N N 107.223 0.3 1 510 50 50 SER H H 9.787 0.015 1 511 50 50 SER HA H 3.898 0.015 1 512 50 50 SER HB2 H 4.141 0.015 1 513 50 50 SER HB3 H 3.943 0.015 1 514 50 50 SER CA C 60.843 0.3 1 515 50 50 SER CB C 63.065 0.3 1 516 50 50 SER N N 120.446 0.3 1 517 51 51 ASP H H 8.646 0.015 1 518 51 51 ASP HA H 4.543 0.015 1 519 51 51 ASP HB2 H 3.087 0.015 1 520 51 51 ASP HB3 H 2.792 0.015 1 521 51 51 ASP CA C 57.762 0.3 1 522 51 51 ASP CB C 39.297 0.3 1 523 51 51 ASP N N 126.008 0.3 1 524 52 52 LEU H H 7.449 0.015 1 525 52 52 LEU HA H 3.778 0.015 1 526 52 52 LEU HB2 H 1.639 0.015 1 527 52 52 LEU HB3 H 1.262 0.015 1 528 52 52 LEU HG H 1.495 0.015 1 529 52 52 LEU HD1 H 0.331 0.015 2 530 52 52 LEU HD2 H 0.437 0.015 2 531 52 52 LEU CA C 57.539 0.3 1 532 52 52 LEU CB C 43.292 0.3 1 533 52 52 LEU CG C 27.403 0.3 1 534 52 52 LEU CD1 C 25.341 0.3 1 535 52 52 LEU CD2 C 23.487 0.3 1 536 52 52 LEU N N 115.647 0.3 1 537 53 53 ILE H H 7.011 0.015 1 538 53 53 ILE HA H 3.345 0.015 1 539 53 53 ILE HB H 1.009 0.015 1 540 53 53 ILE HG12 H 0.710 0.015 1 541 53 53 ILE HG13 H 0.194 0.015 1 542 53 53 ILE HG2 H -0.068 0.015 1 543 53 53 ILE HD1 H -0.228 0.015 1 544 53 53 ILE CA C 62.529 0.3 1 545 53 53 ILE CB C 38.582 0.3 1 546 53 53 ILE CG1 C 27.614 0.3 1 547 53 53 ILE CG2 C 16.791 0.3 1 548 53 53 ILE CD1 C 12.518 0.3 1 549 53 53 ILE N N 113.512 0.3 1 550 54 54 TYR H H 6.985 0.015 1 551 54 54 TYR HA H 4.135 0.015 1 552 54 54 TYR HB2 H 2.624 0.015 1 553 54 54 TYR HB3 H 2.339 0.015 1 554 54 54 TYR HD1 H 7.057 0.015 3 555 54 54 TYR HD2 H 7.057 0.015 3 556 54 54 TYR HE1 H 6.654 0.015 3 557 54 54 TYR HE2 H 6.654 0.015 3 558 54 54 TYR CA C 59.677 0.3 1 559 54 54 TYR CB C 39.763 0.3 1 560 54 54 TYR CD1 C 132.800 0.3 3 561 54 54 TYR CD2 C 132.800 0.3 3 562 54 54 TYR CE1 C 117.902 0.3 3 563 54 54 TYR CE2 C 117.902 0.3 3 564 54 54 TYR N N 114.705 0.3 1 565 55 55 TYR H H 8.534 0.015 1 566 55 55 TYR HA H 4.939 0.015 1 567 55 55 TYR HB2 H 3.087 0.015 1 568 55 55 TYR HB3 H 2.605 0.015 1 569 55 55 TYR HD1 H 7.146 0.015 3 570 55 55 TYR HD2 H 7.146 0.015 3 571 55 55 TYR HE1 H 6.784 0.015 3 572 55 55 TYR HE2 H 6.784 0.015 3 573 55 55 TYR CA C 55.252 0.3 1 574 55 55 TYR CB C 39.156 0.3 1 575 55 55 TYR CD1 C 133.862 0.3 3 576 55 55 TYR CD2 C 133.862 0.3 3 577 55 55 TYR CE1 C 117.948 0.3 3 578 55 55 TYR CE2 C 117.948 0.3 3 579 55 55 TYR N N 117.695 0.3 1 580 56 56 PRO HA H 4.231 0.015 1 581 56 56 PRO HB2 H 2.135 0.015 1 582 56 56 PRO HB3 H 1.878 0.015 1 583 56 56 PRO HG2 H 1.820 0.015 1 584 56 56 PRO HG3 H 1.770 0.015 1 585 56 56 PRO HD2 H 3.404 0.015 1 586 56 56 PRO HD3 H 3.058 0.015 1 587 56 56 PRO CA C 62.884 0.3 1 588 56 56 PRO CB C 32.168 0.3 1 589 56 56 PRO CG C 27.048 0.3 1 590 56 56 PRO CD C 50.415 0.3 1 591 57 57 ARG H H 8.626 0.015 1 592 57 57 ARG HA H 4.278 0.015 1 593 57 57 ARG HB2 H 1.947 0.015 1 594 57 57 ARG HB3 H 1.821 0.015 1 595 57 57 ARG HG2 H 1.737 0.015 2 596 57 57 ARG HG3 H 1.737 0.015 2 597 57 57 ARG HD2 H 3.267 0.015 2 598 57 57 ARG HD3 H 3.267 0.015 2 599 57 57 ARG CA C 56.256 0.3 1 600 57 57 ARG CB C 32.067 0.3 1 601 57 57 ARG CG C 28.333 0.3 1 602 57 57 ARG CD C 43.578 0.3 1 603 57 57 ARG N N 121.919 0.3 1 604 58 58 ASP H H 8.341 0.015 1 605 58 58 ASP HA H 4.467 0.015 1 606 58 58 ASP HB2 H 2.781 0.015 1 607 58 58 ASP HB3 H 2.718 0.015 1 608 58 58 ASP CA C 55.179 0.3 1 609 58 58 ASP CB C 40.727 0.3 1 610 58 58 ASP N N 118.558 0.3 1 611 59 59 ASP H H 8.204 0.015 1 612 59 59 ASP HA H 4.505 0.015 1 613 59 59 ASP HB2 H 2.913 0.015 1 614 59 59 ASP HB3 H 2.609 0.015 1 615 59 59 ASP CA C 53.693 0.3 1 616 59 59 ASP CB C 39.806 0.3 1 617 59 59 ASP N N 116.452 0.3 1 618 60 60 ARG H H 7.547 0.015 1 619 60 60 ARG HA H 4.566 0.015 1 620 60 60 ARG HB2 H 1.967 0.015 1 621 60 60 ARG HB3 H 1.888 0.015 1 622 60 60 ARG HG2 H 1.585 0.015 2 623 60 60 ARG HG3 H 1.585 0.015 2 624 60 60 ARG HD2 H 3.037 0.015 2 625 60 60 ARG HD3 H 3.037 0.015 2 626 60 60 ARG CA C 54.776 0.3 1 627 60 60 ARG CB C 31.611 0.3 1 628 60 60 ARG CG C 25.592 0.3 1 629 60 60 ARG CD C 44.005 0.3 1 630 60 60 ARG N N 116.648 0.3 1 631 61 61 GLU H H 8.658 0.015 1 632 61 61 GLU HA H 4.095 0.015 1 633 61 61 GLU HB2 H 1.940 0.015 2 634 61 61 GLU HB3 H 1.940 0.015 2 635 61 61 GLU HG2 H 2.256 0.015 1 636 61 61 GLU HG3 H 2.122 0.015 1 637 61 61 GLU CA C 57.397 0.3 1 638 61 61 GLU CB C 31.038 0.3 1 639 61 61 GLU CG C 36.877 0.3 1 640 61 61 GLU N N 121.886 0.3 1 641 62 62 ASP H H 8.879 0.015 1 642 62 62 ASP HA H 4.544 0.015 1 643 62 62 ASP HB2 H 2.819 0.015 1 644 62 62 ASP HB3 H 2.648 0.015 1 645 62 62 ASP CA C 52.781 0.3 1 646 62 62 ASP CB C 38.942 0.3 1 647 62 62 ASP N N 126.357 0.3 1 648 63 63 SER H H 7.818 0.015 1 649 63 63 SER HA H 4.884 0.015 1 650 63 63 SER HB2 H 4.231 0.015 1 651 63 63 SER HB3 H 3.901 0.015 1 652 63 63 SER CA C 55.862 0.3 1 653 63 63 SER CB C 63.636 0.3 1 654 63 63 SER N N 117.582 0.3 1 655 64 64 PRO HA H 4.097 0.015 1 656 64 64 PRO HB2 H 1.954 0.015 1 657 64 64 PRO HB3 H 1.809 0.015 1 658 64 64 PRO HG2 H 2.244 0.015 1 659 64 64 PRO HG3 H 1.964 0.015 1 660 64 64 PRO HD2 H 3.873 0.015 2 661 64 64 PRO HD3 H 3.873 0.015 2 662 64 64 PRO CA C 65.798 0.3 1 663 64 64 PRO CB C 32.572 0.3 1 664 64 64 PRO CG C 28.291 0.3 1 665 64 64 PRO CD C 49.987 0.3 1 666 65 65 GLU H H 9.238 0.015 1 667 65 65 GLU HA H 3.796 0.015 1 668 65 65 GLU HB2 H 2.062 0.015 1 669 65 65 GLU HB3 H 1.865 0.015 1 670 65 65 GLU HG2 H 2.573 0.015 1 671 65 65 GLU HG3 H 2.256 0.015 1 672 65 65 GLU CA C 61.530 0.3 1 673 65 65 GLU CB C 28.618 0.3 1 674 65 65 GLU CG C 38.021 0.3 1 675 65 65 GLU N N 117.213 0.3 1 676 66 66 GLY H H 8.722 0.015 1 677 66 66 GLY HA2 H 4.298 0.015 1 678 66 66 GLY HA3 H 3.864 0.015 1 679 66 66 GLY CA C 46.802 0.3 1 680 66 66 GLY N N 112.022 0.3 1 681 67 67 ILE H H 8.304 0.015 1 682 67 67 ILE HA H 3.586 0.015 1 683 67 67 ILE HB H 2.062 0.015 1 684 67 67 ILE HG12 H 1.993 0.015 1 685 67 67 ILE HG13 H 0.768 0.015 1 686 67 67 ILE HG2 H 0.913 0.015 1 687 67 67 ILE HD1 H 0.528 0.015 1 688 67 67 ILE CA C 66.083 0.3 1 689 67 67 ILE CB C 38.324 0.3 1 690 67 67 ILE CG1 C 29.279 0.3 1 691 67 67 ILE CG2 C 18.232 0.3 1 692 67 67 ILE CD1 C 15.299 0.3 1 693 67 67 ILE N N 124.198 0.3 1 694 68 68 VAL H H 8.309 0.015 1 695 68 68 VAL HA H 3.669 0.015 1 696 68 68 VAL HB H 2.276 0.015 1 697 68 68 VAL HG1 H 1.260 0.015 2 698 68 68 VAL HG2 H 1.202 0.015 2 699 68 68 VAL CA C 68.501 0.3 1 700 68 68 VAL CB C 31.469 0.3 1 701 68 68 VAL CG1 C 25.481 0.3 1 702 68 68 VAL CG2 C 22.166 0.3 1 703 68 68 VAL N N 118.409 0.3 1 704 69 69 LYS H H 8.198 0.015 1 705 69 69 LYS HA H 4.118 0.015 1 706 69 69 LYS HB2 H 2.132 0.015 1 707 69 69 LYS HB3 H 1.948 0.015 1 708 69 69 LYS HG2 H 1.532 0.015 1 709 69 69 LYS HG3 H 1.428 0.015 1 710 69 69 LYS HD2 H 1.755 0.015 2 711 69 69 LYS HD3 H 1.755 0.015 2 712 69 69 LYS HE2 H 3.044 0.015 2 713 69 69 LYS HE3 H 3.044 0.015 2 714 69 69 LYS CA C 60.391 0.3 1 715 69 69 LYS CB C 32.608 0.3 1 716 69 69 LYS CG C 25.057 0.3 1 717 69 69 LYS CD C 29.901 0.3 1 718 69 69 LYS CE C 42.291 0.3 1 719 69 69 LYS N N 120.169 0.3 1 720 70 70 GLU H H 7.898 0.015 1 721 70 70 GLU HA H 4.269 0.015 1 722 70 70 GLU HB2 H 2.143 0.015 2 723 70 70 GLU HB3 H 2.143 0.015 2 724 70 70 GLU HG2 H 2.384 0.015 1 725 70 70 GLU HG3 H 2.230 0.015 1 726 70 70 GLU CA C 59.967 0.3 1 727 70 70 GLU CB C 28.333 0.3 1 728 70 70 GLU CG C 35.874 0.3 1 729 70 70 GLU N N 119.004 0.3 1 730 71 71 ILE H H 8.395 0.015 1 731 71 71 ILE HA H 3.853 0.015 1 732 71 71 ILE HB H 2.319 0.015 1 733 71 71 ILE HG12 H 1.740 0.015 1 734 71 71 ILE HG13 H 1.477 0.015 1 735 71 71 ILE HG2 H 0.752 0.015 1 736 71 71 ILE HD1 H 0.870 0.015 1 737 71 71 ILE CA C 64.405 0.3 1 738 71 71 ILE CB C 37.450 0.3 1 739 71 71 ILE CG1 C 28.042 0.3 1 740 71 71 ILE CG2 C 17.927 0.3 1 741 71 71 ILE CD1 C 14.228 0.3 1 742 71 71 ILE N N 118.060 0.3 1 743 72 72 LYS H H 9.190 0.015 1 744 72 72 LYS HA H 3.902 0.015 1 745 72 72 LYS HB2 H 2.217 0.015 1 746 72 72 LYS HB3 H 2.102 0.015 1 747 72 72 LYS HG2 H 1.671 0.015 1 748 72 72 LYS HG3 H 1.546 0.015 1 749 72 72 LYS HD2 H 1.845 0.015 2 750 72 72 LYS HD3 H 1.845 0.015 2 751 72 72 LYS HE2 H 3.103 0.015 2 752 72 72 LYS HE3 H 3.103 0.015 2 753 72 72 LYS CA C 59.829 0.3 1 754 72 72 LYS CB C 34.031 0.3 1 755 72 72 LYS CG C 25.194 0.3 1 756 72 72 LYS CD C 30.542 0.3 1 757 72 72 LYS CE C 42.153 0.3 1 758 72 72 LYS N N 121.086 0.3 1 759 73 73 GLU H H 8.655 0.015 1 760 73 73 GLU HA H 4.099 0.015 1 761 73 73 GLU HB2 H 2.283 0.015 1 762 73 73 GLU HB3 H 2.109 0.015 1 763 73 73 GLU HG2 H 2.693 0.015 1 764 73 73 GLU HG3 H 2.350 0.015 1 765 73 73 GLU CA C 59.249 0.3 1 766 73 73 GLU CB C 29.374 0.3 1 767 73 73 GLU CG C 36.945 0.3 1 768 73 73 GLU N N 118.676 0.3 1 769 74 74 TRP H H 8.975 0.015 1 770 74 74 TRP HA H 4.194 0.015 1 771 74 74 TRP HB2 H 3.725 0.015 1 772 74 74 TRP HB3 H 3.467 0.015 1 773 74 74 TRP HD1 H 7.219 0.015 1 774 74 74 TRP HE1 H 10.110 0.015 1 775 74 74 TRP HE3 H 7.309 0.015 1 776 74 74 TRP HZ2 H 7.233 0.015 1 777 74 74 TRP HZ3 H 6.913 0.015 1 778 74 74 TRP HH2 H 7.010 0.015 1 779 74 74 TRP CA C 63.099 0.3 1 780 74 74 TRP CB C 29.189 0.3 1 781 74 74 TRP CD1 C 126.950 0.3 1 782 74 74 TRP CE3 C 118.785 0.3 1 783 74 74 TRP CZ2 C 114.698 0.3 1 784 74 74 TRP CZ3 C 121.294 0.3 1 785 74 74 TRP CH2 C 124.285 0.3 1 786 74 74 TRP N N 122.909 0.3 1 787 74 74 TRP NE1 N 129.600 0.3 1 788 75 75 ARG H H 9.126 0.015 1 789 75 75 ARG HA H 3.243 0.015 1 790 75 75 ARG HB2 H 1.796 0.015 1 791 75 75 ARG HB3 H 1.556 0.015 1 792 75 75 ARG HG2 H 2.375 0.015 2 793 75 75 ARG HG3 H 2.375 0.015 2 794 75 75 ARG HD2 H 3.234 0.015 1 795 75 75 ARG HD3 H 3.067 0.015 1 796 75 75 ARG CA C 61.255 0.3 1 797 75 75 ARG CB C 29.109 0.3 1 798 75 75 ARG CG C 30.174 0.3 1 799 75 75 ARG CD C 42.151 0.3 1 800 75 75 ARG N N 118.844 0.3 1 801 76 76 ALA H H 7.538 0.015 1 802 76 76 ALA HA H 4.163 0.015 1 803 76 76 ALA HB H 1.458 0.015 1 804 76 76 ALA CA C 55.116 0.3 1 805 76 76 ALA CB C 18.072 0.3 1 806 76 76 ALA N N 120.017 0.3 1 807 77 77 ALA H H 7.958 0.015 1 808 77 77 ALA HA H 4.123 0.015 1 809 77 77 ALA HB H 1.361 0.015 1 810 77 77 ALA CA C 53.835 0.3 1 811 77 77 ALA CB C 18.360 0.3 1 812 77 77 ALA N N 120.251 0.3 1 813 78 78 ASN H H 7.061 0.015 1 814 78 78 ASN HA H 4.500 0.015 1 815 78 78 ASN HB2 H 2.239 0.015 1 816 78 78 ASN HB3 H 1.184 0.015 1 817 78 78 ASN CA C 53.252 0.3 1 818 78 78 ASN CB C 38.877 0.3 1 819 78 78 ASN N N 113.776 0.3 1 820 78 78 ASN ND2 N 115.730 0.3 1 821 78 78 ASN HD21 H 6.518 0.015 2 822 78 78 ASN HD22 H 6.518 0.015 2 823 79 79 GLY H H 7.549 0.015 1 824 79 79 GLY HA2 H 3.810 0.015 2 825 79 79 GLY HA3 H 3.810 0.015 2 826 79 79 GLY CA C 47.029 0.3 1 827 79 79 GLY N N 107.705 0.3 1 828 80 80 LYS H H 8.016 0.015 1 829 80 80 LYS HA H 4.528 0.015 1 830 80 80 LYS HB2 H 1.920 0.015 1 831 80 80 LYS HB3 H 1.368 0.015 1 832 80 80 LYS HG2 H 1.222 0.015 1 833 80 80 LYS HG3 H 1.099 0.015 1 834 80 80 LYS HD2 H 1.622 0.015 1 835 80 80 LYS HD3 H 1.463 0.015 1 836 80 80 LYS HE2 H 3.116 0.015 1 837 80 80 LYS HE3 H 2.845 0.015 1 838 80 80 LYS CA C 53.969 0.3 1 839 80 80 LYS CB C 33.598 0.3 1 840 80 80 LYS CG C 25.201 0.3 1 841 80 80 LYS CD C 28.915 0.3 1 842 80 80 LYS CE C 42.580 0.3 1 843 80 80 LYS N N 117.979 0.3 1 844 81 81 SER H H 8.667 0.015 1 845 81 81 SER HA H 4.081 0.015 1 846 81 81 SER HB2 H 3.951 0.015 1 847 81 81 SER HB3 H 3.895 0.015 1 848 81 81 SER CA C 58.840 0.3 1 849 81 81 SER CB C 63.872 0.3 1 850 81 81 SER N N 118.074 0.3 1 851 82 82 GLY H H 8.341 0.015 1 852 82 82 GLY HA2 H 4.234 0.015 1 853 82 82 GLY HA3 H 3.546 0.015 1 854 82 82 GLY CA C 43.194 0.3 1 855 82 82 GLY N N 109.538 0.3 1 856 83 83 PHE H H 7.890 0.015 1 857 83 83 PHE HA H 4.603 0.015 1 858 83 83 PHE HB2 H 3.638 0.015 1 859 83 83 PHE HB3 H 2.665 0.015 1 860 83 83 PHE HD1 H 7.433 0.015 3 861 83 83 PHE HD2 H 7.433 0.015 3 862 83 83 PHE HE1 H 6.678 0.015 3 863 83 83 PHE HE2 H 6.678 0.015 3 864 83 83 PHE HZ H 6.758 0.015 1 865 83 83 PHE CA C 58.675 0.3 1 866 83 83 PHE CB C 39.807 0.3 1 867 83 83 PHE CD1 C 131.954 0.3 3 868 83 83 PHE CD2 C 131.954 0.3 3 869 83 83 PHE CE1 C 130.660 0.3 3 870 83 83 PHE CE2 C 130.660 0.3 3 871 83 83 PHE CZ C 127.648 0.3 1 872 83 83 PHE N N 116.353 0.3 1 873 84 84 LYS H H 8.545 0.015 1 874 84 84 LYS HA H 4.177 0.015 1 875 84 84 LYS HB2 H 1.885 0.015 1 876 84 84 LYS HB3 H 1.425 0.015 1 877 84 84 LYS HG2 H 1.429 0.015 2 878 84 84 LYS HG3 H 1.429 0.015 2 879 84 84 LYS HD2 H 1.656 0.015 2 880 84 84 LYS HD3 H 1.656 0.015 2 881 84 84 LYS HE2 H 2.948 0.015 2 882 84 84 LYS HE3 H 2.948 0.015 2 883 84 84 LYS CA C 57.198 0.3 1 884 84 84 LYS CB C 32.607 0.3 1 885 84 84 LYS CG C 24.546 0.3 1 886 84 84 LYS CD C 29.899 0.3 1 887 84 84 LYS CE C 42.153 0.3 1 888 84 84 LYS N N 124.109 0.3 1 889 85 85 GLN H H 8.721 0.015 1 890 85 85 GLN HA H 4.307 0.015 1 891 85 85 GLN HB2 H 2.168 0.015 1 892 85 85 GLN HB3 H 2.062 0.015 1 893 85 85 GLN HG2 H 2.484 0.015 2 894 85 85 GLN HG3 H 2.484 0.015 2 895 85 85 GLN HE21 H 7.709 0.015 1 896 85 85 GLN HE22 H 7.002 0.015 1 897 85 85 GLN CA C 56.399 0.3 1 898 85 85 GLN CB C 29.337 0.3 1 899 85 85 GLN CG C 34.032 0.3 1 900 85 85 GLN N N 125.401 0.3 1 901 85 85 GLN NE2 N 112.360 0.3 1 902 86 86 GLY H H 8.077 0.015 1 903 86 86 GLY HA2 H 3.810 0.015 2 904 86 86 GLY HA3 H 3.810 0.015 2 905 86 86 GLY CA C 46.071 0.3 1 906 86 86 GLY N N 116.940 0.3 1 stop_ save_