data_18734 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of the hypothetical protein ZP_02034617.1 from Bacteroides capillosus ATCC 29799 ; _BMRB_accession_number 18734 _BMRB_flat_file_name bmr18734.str _Entry_type original _Submission_date 2012-09-21 _Accession_date 2012-09-21 _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . 5 Dutta Samit . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 561 "13C chemical shifts" 315 "15N chemical shifts" 100 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-10-25 original author . stop_ _Original_release_date 2012-10-25 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the hypothetical protein ZP_02034617.1 from Bacteroides capillosus ATCC 29799' _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 Dutta Samit K. . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . 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 ZP_02034617.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label ZP_02034617.1 $ZP_02034617.1 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_ZP_02034617.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common ZP_02034617.1 _Molecular_mass 11087.459 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; GSHEGEPVVGMDKSLFAGNT VIREITVQPNIGLLYDGMFS GCTALEKLILTGEDPSAYSA GDGLRDGADFLICVPEEALD RYRRDYFWQTYAAWIQPMEQ ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 GLY 2 2 SER 3 3 HIS 4 4 GLU 5 5 GLY 6 6 GLU 7 7 PRO 8 8 VAL 9 9 VAL 10 10 GLY 11 11 MET 12 12 ASP 13 13 LYS 14 14 SER 15 15 LEU 16 16 PHE 17 17 ALA 18 18 GLY 19 19 ASN 20 20 THR 21 21 VAL 22 22 ILE 23 23 ARG 24 24 GLU 25 25 ILE 26 26 THR 27 27 VAL 28 28 GLN 29 29 PRO 30 30 ASN 31 31 ILE 32 32 GLY 33 33 LEU 34 34 LEU 35 35 TYR 36 36 ASP 37 37 GLY 38 38 MET 39 39 PHE 40 40 SER 41 41 GLY 42 42 CYS 43 43 THR 44 44 ALA 45 45 LEU 46 46 GLU 47 47 LYS 48 48 LEU 49 49 ILE 50 50 LEU 51 51 THR 52 52 GLY 53 53 GLU 54 54 ASP 55 55 PRO 56 56 SER 57 57 ALA 58 58 TYR 59 59 SER 60 60 ALA 61 61 GLY 62 62 ASP 63 63 GLY 64 64 LEU 65 65 ARG 66 66 ASP 67 67 GLY 68 68 ALA 69 69 ASP 70 70 PHE 71 71 LEU 72 72 ILE 73 73 CYS 74 74 VAL 75 75 PRO 76 76 GLU 77 77 GLU 78 78 ALA 79 79 LEU 80 80 ASP 81 81 ARG 82 82 TYR 83 83 ARG 84 84 ARG 85 85 ASP 86 86 TYR 87 87 PHE 88 88 TRP 89 89 GLN 90 90 THR 91 91 TYR 92 92 ALA 93 93 ALA 94 94 TRP 95 95 ILE 96 96 GLN 97 97 PRO 98 98 MET 99 99 GLU 100 100 GLN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-03-16 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 2LZ0 "Nmr Structure Of The Protein Zp_02034617.1 From Bacteroides Capillosus Atcc 29799" 100.00 100 100.00 100.00 3.25e-67 GB EDN01860 "hypothetical protein BACCAP_00201 [Pseudoflavonifractor capillosus ATCC 29799]" 100.00 478 100.00 100.00 2.03e-63 REF WP_006570766 "hypothetical protein [Pseudoflavonifractor capillosus]" 100.00 478 100.00 100.00 2.03e-63 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ZP_02034617.1 firmicutes 411467 Bacteria . Pseudoflavonifractor 'Pseudoflavonifractor capillosus' 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 $ZP_02034617.1 'recombinant technology' . Escherichia coli 'Bl21 De3' pSpeedET 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 $ZP_02034617.1 1.2 mM '[U-99% 13C; U-99% 15N]' 'potassium phosphate' 20 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' H2O 95 % 'natural abundance' D2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task processing stop_ _Details . save_ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' stop_ _Details . save_ save_UNIO _Saveframe_category software _Name UNIO _Version . loop_ _Vendor _Address _Electronic_address 'Herrmann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 'structure solution' stop_ _Details . save_ save_OPAL _Saveframe_category software _Name OPAL _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'Bruker Avance equipped with cryo-probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _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_4D_APSY-HACANH_2 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-HACACONH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACACONH' _Sample_label $sample_1 save_ save_5D_APSY-CBCACONH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCACONH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aliphatic_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_aromatic_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.0798 . M pH 6.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '4D APSY-HACANH' '5D APSY-HACACONH' '5D APSY-CBCACONH' '3D 1H-15N NOESY' '3D 1H-13C NOESY aliphatic' '2D 1H-13C HSQC aromatic' 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 ZP_02034617.1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 SER HA H 4.373 0.005 1 2 2 2 SER HB2 H 3.753 0.005 1 3 2 2 SER HB3 H 3.721 0.005 1 4 2 2 SER CA C 55.756 0.098 1 5 2 2 SER CB C 61.143 0.098 1 6 3 3 HIS HA H 4.613 0.005 1 7 3 3 HIS HB2 H 3.192 0.005 1 8 3 3 HIS HB3 H 3.043 0.005 1 9 3 3 HIS HD2 H 7.137 0.005 1 10 3 3 HIS CA C 52.991 0.098 1 11 3 3 HIS CB C 26.607 0.098 1 12 3 3 HIS CD2 C 117.491 0.098 1 13 4 4 GLU H H 8.415 0.005 1 14 4 4 GLU HA H 4.171 0.005 1 15 4 4 GLU HB2 H 1.850 0.005 1 16 4 4 GLU HB3 H 1.950 0.005 1 17 4 4 GLU HG2 H 2.157 0.005 1 18 4 4 GLU HG3 H 2.157 0.005 1 19 4 4 GLU CA C 54.441 0.098 1 20 4 4 GLU CB C 27.585 0.098 1 21 4 4 GLU CG C 33.605 0.098 1 22 4 4 GLU N N 122.124 0.148 1 23 5 5 GLY H H 8.488 0.005 1 24 5 5 GLY HA2 H 3.927 0.005 1 25 5 5 GLY HA3 H 3.826 0.005 1 26 5 5 GLY CA C 42.610 0.098 1 27 5 5 GLY N N 110.434 0.148 1 28 6 6 GLU H H 7.954 0.005 1 29 6 6 GLU HA H 4.560 0.005 1 30 6 6 GLU HB2 H 1.838 0.005 1 31 6 6 GLU HB3 H 2.029 0.005 1 32 6 6 GLU HG2 H 2.205 0.005 1 33 6 6 GLU HG3 H 2.205 0.005 1 34 6 6 GLU CA C 51.629 0.098 1 35 6 6 GLU CB C 26.998 0.098 1 36 6 6 GLU CG C 33.508 0.098 1 37 6 6 GLU N N 121.376 0.148 1 38 7 7 PRO HA H 4.464 0.005 1 39 7 7 PRO HB2 H 2.200 0.005 1 40 7 7 PRO HB3 H 1.922 0.005 1 41 7 7 PRO HG2 H 1.996 0.005 1 42 7 7 PRO HG3 H 1.966 0.005 1 43 7 7 PRO HD2 H 3.778 0.005 1 44 7 7 PRO HD3 H 3.690 0.005 1 45 7 7 PRO CA C 60.517 0.098 1 46 7 7 PRO CB C 29.486 0.098 1 47 7 7 PRO CG C 25.093 0.098 1 48 7 7 PRO CD C 47.932 0.098 1 49 8 8 VAL H H 8.177 0.005 1 50 8 8 VAL HA H 4.387 0.005 1 51 8 8 VAL HB H 1.933 0.005 1 52 8 8 VAL HG1 H 0.829 0.005 1 53 8 8 VAL HG2 H 0.829 0.005 1 54 8 8 VAL CA C 58.483 0.098 1 55 8 8 VAL CB C 31.177 0.098 1 56 8 8 VAL CG1 C 18.625 0.098 1 57 8 8 VAL CG2 C 18.477 0.098 1 58 8 8 VAL N N 120.493 0.148 1 59 9 9 VAL H H 8.246 0.005 1 60 9 9 VAL HA H 4.024 0.005 1 61 9 9 VAL HB H 2.015 0.005 1 62 9 9 VAL HG1 H 0.822 0.005 1 63 9 9 VAL HG2 H 0.935 0.005 1 64 9 9 VAL CA C 60.336 0.098 1 65 9 9 VAL CB C 29.995 0.098 1 66 9 9 VAL CG1 C 18.935 0.098 1 67 9 9 VAL CG2 C 19.479 0.098 1 68 9 9 VAL N N 124.516 0.148 1 69 10 10 GLY H H 8.595 0.005 1 70 10 10 GLY HA2 H 3.776 0.005 1 71 10 10 GLY HA3 H 4.139 0.005 1 72 10 10 GLY CA C 42.318 0.098 1 73 10 10 GLY N N 114.968 0.148 1 74 11 11 MET H H 8.320 0.005 1 75 11 11 MET HB2 H 1.994 0.005 1 76 11 11 MET HB3 H 1.994 0.005 1 77 11 11 MET HG2 H 2.549 0.005 1 78 11 11 MET HG3 H 2.449 0.005 1 79 11 11 MET HE H 2.046 0.005 1 80 11 11 MET CA C 53.802 0.098 1 81 11 11 MET CB C 30.698 0.098 1 82 11 11 MET CG C 29.557 0.098 1 83 11 11 MET CE C 14.651 0.098 1 84 11 11 MET N N 120.532 0.148 1 85 12 12 ASP H H 8.261 0.005 1 86 12 12 ASP HA H 4.637 0.005 1 87 12 12 ASP HB2 H 2.746 0.005 1 88 12 12 ASP HB3 H 2.478 0.005 1 89 12 12 ASP CB C 38.090 0.098 1 90 12 12 ASP N N 120.515 0.148 1 91 13 13 LYS H H 8.579 0.005 1 92 13 13 LYS HA H 4.623 0.005 1 93 13 13 LYS HB2 H 1.817 0.005 1 94 13 13 LYS HB3 H 2.013 0.005 1 95 13 13 LYS HG2 H 1.353 0.005 1 96 13 13 LYS HG3 H 1.543 0.005 1 97 13 13 LYS HD2 H 1.670 0.005 1 98 13 13 LYS HD3 H 1.622 0.005 1 99 13 13 LYS HE2 H 2.800 0.005 1 100 13 13 LYS HE3 H 2.800 0.005 1 101 13 13 LYS CA C 50.898 0.098 1 102 13 13 LYS CB C 30.003 0.098 1 103 13 13 LYS CG C 23.164 0.098 1 104 13 13 LYS CD C 26.774 0.098 1 105 13 13 LYS CE C 39.731 0.098 1 106 13 13 LYS N N 123.685 0.148 1 107 14 14 SER H H 8.507 0.005 1 108 14 14 SER HA H 4.447 0.005 1 109 14 14 SER HB2 H 3.938 0.005 1 110 14 14 SER HB3 H 3.815 0.005 1 111 14 14 SER CA C 56.917 0.098 1 112 14 14 SER CB C 61.536 0.098 1 113 14 14 SER N N 115.048 0.148 1 114 15 15 LEU H H 6.908 0.005 1 115 15 15 LEU HA H 3.989 0.005 1 116 15 15 LEU HB2 H 1.137 0.005 1 117 15 15 LEU HB3 H 1.023 0.005 1 118 15 15 LEU HG H 1.221 0.005 1 119 15 15 LEU HD1 H 0.637 0.005 1 120 15 15 LEU HD2 H 0.734 0.005 1 121 15 15 LEU CA C 53.219 0.098 1 122 15 15 LEU CB C 39.813 0.098 1 123 15 15 LEU CG C 23.958 0.098 1 124 15 15 LEU CD1 C 20.571 0.098 1 125 15 15 LEU CD2 C 22.415 0.098 1 126 15 15 LEU N N 119.294 0.148 1 127 16 16 PHE H H 7.658 0.005 1 128 16 16 PHE HA H 4.397 0.005 1 129 16 16 PHE HB2 H 2.780 0.005 1 130 16 16 PHE HB3 H 3.167 0.005 1 131 16 16 PHE HD1 H 7.009 0.005 1 132 16 16 PHE HE1 H 7.239 0.005 1 133 16 16 PHE HZ H 7.306 0.005 1 134 16 16 PHE CA C 56.719 0.098 1 135 16 16 PHE CB C 37.917 0.098 1 136 16 16 PHE CD2 C 128.762 0.098 1 137 16 16 PHE CE2 C 128.810 0.098 1 138 16 16 PHE CZ C 127.626 0.098 1 139 16 16 PHE N N 117.103 0.148 1 140 17 17 ALA H H 7.514 0.005 1 141 17 17 ALA HA H 3.964 0.005 1 142 17 17 ALA HB H 1.305 0.005 1 143 17 17 ALA CA C 51.840 0.098 1 144 17 17 ALA CB C 15.004 0.098 1 145 17 17 ALA N N 120.694 0.148 1 146 18 18 GLY H H 8.204 0.005 1 147 18 18 GLY HA2 H 3.497 0.005 1 148 18 18 GLY HA3 H 4.145 0.005 1 149 18 18 GLY CA C 43.150 0.098 1 150 18 18 GLY N N 110.007 0.148 1 151 19 19 ASN H H 8.124 0.005 1 152 19 19 ASN HA H 4.733 0.005 1 153 19 19 ASN HB2 H 3.319 0.005 1 154 19 19 ASN HB3 H 2.760 0.005 1 155 19 19 ASN HD21 H 7.189 0.005 1 156 19 19 ASN HD22 H 8.026 0.005 1 157 19 19 ASN CB C 36.020 0.098 1 158 19 19 ASN N N 119.323 0.148 1 159 19 19 ASN ND2 N 113.566 0.148 1 160 20 20 THR H H 8.400 0.005 1 161 20 20 THR HA H 4.243 0.005 1 162 20 20 THR HB H 4.534 0.005 1 163 20 20 THR HG2 H 1.365 0.005 1 164 20 20 THR CA C 60.224 0.098 1 165 20 20 THR CB C 66.167 0.098 1 166 20 20 THR CG2 C 19.576 0.098 1 167 20 20 THR N N 116.844 0.148 1 168 21 21 VAL H H 8.412 0.005 1 169 21 21 VAL HA H 4.161 0.005 1 170 21 21 VAL HB H 2.080 0.005 1 171 21 21 VAL HG1 H 0.860 0.005 1 172 21 21 VAL HG2 H 0.860 0.005 1 173 21 21 VAL CA C 59.739 0.098 1 174 21 21 VAL CB C 31.224 0.098 1 175 21 21 VAL CG1 C 18.356 0.098 1 176 21 21 VAL CG2 C 18.354 0.098 1 177 21 21 VAL N N 117.661 0.148 1 178 22 22 ILE H H 7.300 0.005 1 179 22 22 ILE HA H 3.873 0.005 1 180 22 22 ILE HB H 1.612 0.005 1 181 22 22 ILE HG12 H 1.518 0.005 1 182 22 22 ILE HG13 H 0.994 0.005 1 183 22 22 ILE HG2 H 0.893 0.005 1 184 22 22 ILE HD1 H 0.996 0.005 1 185 22 22 ILE CA C 59.860 0.098 1 186 22 22 ILE CB C 37.052 0.098 1 187 22 22 ILE CG1 C 25.621 0.098 1 188 22 22 ILE CG2 C 14.621 0.098 1 189 22 22 ILE CD1 C 12.437 0.098 1 190 22 22 ILE N N 120.465 0.148 1 191 23 23 ARG H H 8.328 0.005 1 192 23 23 ARG HA H 4.940 0.005 1 193 23 23 ARG HB2 H 1.860 0.005 1 194 23 23 ARG HB3 H 1.620 0.005 1 195 23 23 ARG HG2 H 1.602 0.005 1 196 23 23 ARG HG3 H 1.789 0.005 1 197 23 23 ARG HD2 H 3.194 0.005 1 198 23 23 ARG HD3 H 3.143 0.005 1 199 23 23 ARG CA C 54.175 0.098 1 200 23 23 ARG CB C 30.921 0.098 1 201 23 23 ARG CG C 25.204 0.098 1 202 23 23 ARG CD C 41.133 0.098 1 203 23 23 ARG N N 122.168 0.148 1 204 24 24 GLU H H 7.474 0.005 1 205 24 24 GLU HA H 5.100 0.005 1 206 24 24 GLU HB2 H 1.816 0.005 1 207 24 24 GLU HB3 H 1.691 0.005 1 208 24 24 GLU HG2 H 1.996 0.005 1 209 24 24 GLU HG3 H 1.996 0.005 1 210 24 24 GLU CA C 51.948 0.098 1 211 24 24 GLU CB C 30.737 0.098 1 212 24 24 GLU CG C 33.258 0.098 1 213 24 24 GLU N N 117.968 0.148 1 214 25 25 ILE H H 7.591 0.005 1 215 25 25 ILE HA H 4.205 0.005 1 216 25 25 ILE HB H 0.950 0.005 1 217 25 25 ILE HG12 H 1.000 0.005 1 218 25 25 ILE HG13 H 0.560 0.005 1 219 25 25 ILE HG2 H 0.301 0.005 1 220 25 25 ILE HD1 H 0.145 0.005 1 221 25 25 ILE CA C 57.149 0.098 1 222 25 25 ILE CB C 39.882 0.098 1 223 25 25 ILE CG1 C 25.322 0.098 1 224 25 25 ILE CG2 C 14.831 0.098 1 225 25 25 ILE CD1 C 12.298 0.098 1 226 25 25 ILE N N 121.135 0.148 1 227 26 26 THR H H 8.243 0.005 1 228 26 26 THR HA H 4.999 0.005 1 229 26 26 THR HB H 3.804 0.005 1 230 26 26 THR HG2 H 0.975 0.005 1 231 26 26 THR CA C 59.185 0.098 1 232 26 26 THR CB C 67.259 0.098 1 233 26 26 THR CG2 C 19.336 0.098 1 234 26 26 THR N N 122.935 0.148 1 235 27 27 VAL H H 9.216 0.005 1 236 27 27 VAL HA H 4.421 0.005 1 237 27 27 VAL HB H 2.158 0.005 1 238 27 27 VAL HG1 H 1.187 0.005 1 239 27 27 VAL HG2 H 0.692 0.005 1 240 27 27 VAL CA C 58.144 0.098 1 241 27 27 VAL CB C 30.727 0.098 1 242 27 27 VAL CG1 C 20.288 0.098 1 243 27 27 VAL CG2 C 18.899 0.098 1 244 27 27 VAL N N 124.220 0.148 1 245 28 28 GLN H H 8.782 0.005 1 246 28 28 GLN HA H 4.702 0.005 1 247 28 28 GLN HB2 H 2.130 0.005 1 248 28 28 GLN HB3 H 1.911 0.005 1 249 28 28 GLN HG2 H 2.391 0.005 1 250 28 28 GLN HG3 H 2.391 0.005 1 251 28 28 GLN HE21 H 6.872 0.005 1 252 28 28 GLN HE22 H 7.469 0.005 1 253 28 28 GLN CB C 25.480 0.098 1 254 28 28 GLN CG C 31.181 0.098 1 255 28 28 GLN N N 129.280 0.148 1 256 28 28 GLN NE2 N 112.261 0.148 1 257 29 29 PRO HA H 3.457 0.005 1 258 29 29 PRO HB2 H 1.677 0.005 1 259 29 29 PRO HB3 H 1.677 0.005 1 260 29 29 PRO HG2 H 1.775 0.005 1 261 29 29 PRO HG3 H 1.909 0.005 1 262 29 29 PRO HD2 H 3.668 0.005 1 263 29 29 PRO HD3 H 3.542 0.005 1 264 29 29 PRO CA C 60.712 0.098 1 265 29 29 PRO CB C 30.122 0.098 1 266 29 29 PRO CG C 25.073 0.098 1 267 29 29 PRO CD C 47.739 0.098 1 268 30 30 ASN H H 8.199 0.005 1 269 30 30 ASN HA H 4.329 0.005 1 270 30 30 ASN HB2 H 2.810 0.005 1 271 30 30 ASN HB3 H 2.810 0.005 1 272 30 30 ASN HD21 H 6.836 0.005 1 273 30 30 ASN HD22 H 7.559 0.005 1 274 30 30 ASN CA C 51.999 0.098 1 275 30 30 ASN CB C 34.627 0.098 1 276 30 30 ASN N N 113.396 0.148 1 277 30 30 ASN ND2 N 113.229 0.148 1 278 31 31 ILE H H 8.201 0.005 1 279 31 31 ILE HA H 4.395 0.005 1 280 31 31 ILE HB H 2.018 0.005 1 281 31 31 ILE HG12 H 1.325 0.005 1 282 31 31 ILE HG13 H 1.392 0.005 1 283 31 31 ILE HG2 H 0.906 0.005 1 284 31 31 ILE HD1 H 0.889 0.005 1 285 31 31 ILE CA C 57.434 0.098 1 286 31 31 ILE CB C 36.859 0.098 1 287 31 31 ILE CG1 C 25.627 0.098 1 288 31 31 ILE CG2 C 16.298 0.098 1 289 31 31 ILE CD1 C 12.365 0.098 1 290 31 31 ILE N N 115.907 0.148 1 291 32 32 GLY H H 7.998 0.005 1 292 32 32 GLY HA2 H 3.626 0.005 1 293 32 32 GLY HA3 H 4.205 0.005 1 294 32 32 GLY CA C 41.729 0.098 1 295 32 32 GLY N N 111.217 0.148 1 296 33 33 LEU H H 7.820 0.005 1 297 33 33 LEU HA H 3.880 0.005 1 298 33 33 LEU HB2 H 1.503 0.005 1 299 33 33 LEU HB3 H 1.287 0.005 1 300 33 33 LEU HG H 1.027 0.005 1 301 33 33 LEU HD1 H 0.733 0.005 1 302 33 33 LEU HD2 H 0.540 0.005 1 303 33 33 LEU CA C 53.595 0.098 1 304 33 33 LEU CB C 40.528 0.098 1 305 33 33 LEU CG C 24.306 0.098 1 306 33 33 LEU CD1 C 23.165 0.098 1 307 33 33 LEU CD2 C 20.658 0.098 1 308 33 33 LEU N N 120.007 0.148 1 309 34 34 LEU H H 8.551 0.005 1 310 34 34 LEU HA H 4.485 0.005 1 311 34 34 LEU HB2 H 2.268 0.005 1 312 34 34 LEU HB3 H 1.429 0.005 1 313 34 34 LEU HG H 2.273 0.005 1 314 34 34 LEU HD1 H 1.121 0.005 1 315 34 34 LEU HD2 H 0.877 0.005 1 316 34 34 LEU CA C 51.078 0.098 1 317 34 34 LEU CB C 37.447 0.098 1 318 34 34 LEU CG C 23.828 0.098 1 319 34 34 LEU CD1 C 23.591 0.098 1 320 34 34 LEU CD2 C 21.027 0.098 1 321 34 34 LEU N N 128.106 0.148 1 322 35 35 TYR H H 6.363 0.005 1 323 35 35 TYR HA H 4.240 0.005 1 324 35 35 TYR HB2 H 3.030 0.005 1 325 35 35 TYR HB3 H 2.763 0.005 1 326 35 35 TYR HD1 H 7.019 0.005 1 327 35 35 TYR HD2 H 7.019 0.005 1 328 35 35 TYR HE1 H 6.667 0.005 1 329 35 35 TYR HE2 H 6.667 0.005 1 330 35 35 TYR CA C 53.814 0.098 1 331 35 35 TYR CB C 36.868 0.098 1 332 35 35 TYR CD2 C 131.047 0.098 1 333 35 35 TYR CE2 C 115.512 0.098 1 334 35 35 TYR N N 121.473 0.148 1 335 36 36 ASP H H 8.573 0.005 1 336 36 36 ASP HA H 3.980 0.005 1 337 36 36 ASP HB2 H 2.517 0.005 1 338 36 36 ASP HB3 H 2.690 0.005 1 339 36 36 ASP CA C 52.760 0.098 1 340 36 36 ASP CB C 37.119 0.098 1 341 36 36 ASP N N 119.590 0.148 1 342 37 37 GLY H H 7.903 0.005 1 343 37 37 GLY HA2 H 4.145 0.005 1 344 37 37 GLY HA3 H 3.811 0.005 1 345 37 37 GLY CA C 44.335 0.098 1 346 37 37 GLY N N 108.636 0.148 1 347 38 38 MET H H 7.873 0.005 1 348 38 38 MET HA H 3.631 0.005 1 349 38 38 MET HB2 H 0.828 0.005 1 350 38 38 MET HB3 H 1.402 0.005 1 351 38 38 MET HG2 H 1.002 0.005 1 352 38 38 MET HG3 H 1.586 0.005 1 353 38 38 MET HE H 1.781 0.005 1 354 38 38 MET CA C 56.101 0.098 1 355 38 38 MET CB C 29.166 0.098 1 356 38 38 MET CG C 28.691 0.098 1 357 38 38 MET CE C 14.738 0.098 1 358 38 38 MET N N 120.339 0.148 1 359 39 39 PHE H H 8.504 0.005 1 360 39 39 PHE HA H 4.908 0.005 1 361 39 39 PHE HB2 H 3.181 0.005 1 362 39 39 PHE HB3 H 2.583 0.005 1 363 39 39 PHE HD1 H 6.989 0.005 1 364 39 39 PHE HD2 H 6.989 0.005 1 365 39 39 PHE HE1 H 6.784 0.005 1 366 39 39 PHE HE2 H 6.784 0.005 1 367 39 39 PHE CA C 52.898 0.098 1 368 39 39 PHE CB C 36.647 0.098 1 369 39 39 PHE CD1 C 129.267 0.098 1 370 39 39 PHE CD2 C 129.267 0.098 1 371 39 39 PHE CE1 C 127.742 0.098 1 372 39 39 PHE CE2 C 127.742 0.098 1 373 39 39 PHE CZ C 127.775 0.098 1 374 39 39 PHE N N 115.430 0.148 1 375 40 40 SER H H 7.264 0.005 1 376 40 40 SER HA H 4.238 0.005 1 377 40 40 SER HB2 H 3.764 0.005 1 378 40 40 SER HB3 H 3.764 0.005 1 379 40 40 SER CA C 56.954 0.098 1 380 40 40 SER CB C 60.458 0.098 1 381 40 40 SER N N 113.647 0.148 1 382 41 41 GLY H H 9.110 0.005 1 383 41 41 GLY HA2 H 3.767 0.005 1 384 41 41 GLY HA3 H 4.175 0.005 1 385 41 41 GLY CA C 42.941 0.098 1 386 41 41 GLY N N 115.225 0.148 1 387 42 42 CYS H H 7.929 0.005 1 388 42 42 CYS HA H 4.761 0.005 1 389 42 42 CYS HB2 H 3.276 0.005 1 390 42 42 CYS HB3 H 2.839 0.005 1 391 42 42 CYS CB C 23.867 0.098 1 392 42 42 CYS N N 120.385 0.148 1 393 43 43 THR H H 7.495 0.005 1 394 43 43 THR HA H 3.863 0.005 1 395 43 43 THR HB H 4.245 0.005 1 396 43 43 THR HG2 H 1.175 0.005 1 397 43 43 THR CA C 61.663 0.098 1 398 43 43 THR CB C 66.027 0.098 1 399 43 43 THR CG2 C 19.994 0.098 1 400 43 43 THR N N 113.920 0.148 1 401 44 44 ALA H H 8.551 0.005 1 402 44 44 ALA HA H 4.477 0.005 1 403 44 44 ALA HB H 1.067 0.005 1 404 44 44 ALA CA C 48.198 0.098 1 405 44 44 ALA CB C 17.096 0.098 1 406 44 44 ALA N N 123.479 0.148 1 407 45 45 LEU H H 6.819 0.005 1 408 45 45 LEU HA H 3.981 0.005 1 409 45 45 LEU HB2 H 1.915 0.005 1 410 45 45 LEU HB3 H 1.051 0.005 1 411 45 45 LEU HG H 0.742 0.005 1 412 45 45 LEU HD1 H -0.074 0.005 1 413 45 45 LEU HD2 H 0.214 0.005 1 414 45 45 LEU CA C 53.838 0.098 1 415 45 45 LEU CB C 40.243 0.098 1 416 45 45 LEU CG C 24.411 0.098 1 417 45 45 LEU CD1 C 24.835 0.098 1 418 45 45 LEU CD2 C 20.511 0.098 1 419 45 45 LEU N N 121.070 0.148 1 420 46 46 GLU H H 9.401 0.005 1 421 46 46 GLU HA H 4.511 0.005 1 422 46 46 GLU HB2 H 2.104 0.005 1 423 46 46 GLU HB3 H 2.027 0.005 1 424 46 46 GLU HG2 H 2.596 0.005 1 425 46 46 GLU HG3 H 2.234 0.005 1 426 46 46 GLU CA C 54.357 0.098 1 427 46 46 GLU CB C 29.883 0.098 1 428 46 46 GLU CG C 33.780 0.098 1 429 46 46 GLU N N 128.627 0.148 1 430 47 47 LYS H H 7.171 0.005 1 431 47 47 LYS HA H 5.128 0.005 1 432 47 47 LYS HB2 H 1.556 0.005 1 433 47 47 LYS HB3 H 1.434 0.005 1 434 47 47 LYS HG2 H 1.269 0.005 1 435 47 47 LYS HG3 H 1.127 0.005 1 436 47 47 LYS HD2 H 1.478 0.005 1 437 47 47 LYS HD3 H 1.560 0.005 1 438 47 47 LYS HE3 H 2.798 0.005 1 439 47 47 LYS CA C 52.808 0.098 1 440 47 47 LYS CB C 35.325 0.098 1 441 47 47 LYS CG C 23.024 0.098 1 442 47 47 LYS CD C 27.133 0.098 1 443 47 47 LYS CE C 39.685 0.098 1 444 47 47 LYS N N 116.297 0.148 1 445 48 48 LEU H H 8.715 0.005 1 446 48 48 LEU HA H 4.403 0.005 1 447 48 48 LEU HB2 H 1.426 0.005 1 448 48 48 LEU HB3 H 0.087 0.005 1 449 48 48 LEU HG H 0.840 0.005 1 450 48 48 LEU HD1 H 0.387 0.005 1 451 48 48 LEU HD2 H 0.063 0.005 1 452 48 48 LEU CA C 50.489 0.098 1 453 48 48 LEU CB C 41.991 0.098 1 454 48 48 LEU CG C 24.687 0.098 1 455 48 48 LEU CD1 C 23.330 0.098 1 456 48 48 LEU CD2 C 21.979 0.098 1 457 48 48 LEU N N 125.474 0.148 1 458 49 49 ILE H H 9.131 0.005 1 459 49 49 ILE HA H 4.145 0.005 1 460 49 49 ILE HB H 1.749 0.005 1 461 49 49 ILE HG12 H 0.627 0.005 1 462 49 49 ILE HG13 H 1.146 0.005 1 463 49 49 ILE HG2 H 0.541 0.005 1 464 49 49 ILE HD1 H 0.551 0.005 1 465 49 49 ILE CA C 58.314 0.098 1 466 49 49 ILE CB C 36.125 0.098 1 467 49 49 ILE CG1 C 25.863 0.098 1 468 49 49 ILE CG2 C 15.435 0.098 1 469 49 49 ILE CD1 C 11.599 0.098 1 470 49 49 ILE N N 127.246 0.148 1 471 50 50 LEU H H 8.553 0.005 1 472 50 50 LEU HA H 4.417 0.005 1 473 50 50 LEU HB2 H 0.324 0.005 1 474 50 50 LEU HB3 H 1.116 0.005 1 475 50 50 LEU HG H 0.740 0.005 1 476 50 50 LEU HD1 H -0.507 0.005 1 477 50 50 LEU HD2 H -0.164 0.005 1 478 50 50 LEU CA C 50.414 0.098 1 479 50 50 LEU CB C 36.390 0.098 1 480 50 50 LEU CG C 24.094 0.098 1 481 50 50 LEU CD1 C 21.577 0.098 1 482 50 50 LEU CD2 C 19.179 0.098 1 483 50 50 LEU N N 128.685 0.148 1 484 51 51 THR H H 6.964 0.005 1 485 51 51 THR HA H 3.935 0.005 1 486 51 51 THR HB H 4.164 0.005 1 487 51 51 THR HG2 H 1.008 0.005 1 488 51 51 THR CA C 60.194 0.098 1 489 51 51 THR CB C 66.107 0.098 1 490 51 51 THR CG2 C 20.239 0.098 1 491 51 51 THR N N 109.751 0.148 1 492 52 52 GLY H H 8.409 0.005 1 493 52 52 GLY HA2 H 4.242 0.005 1 494 52 52 GLY HA3 H 4.120 0.005 1 495 52 52 GLY CA C 42.432 0.098 1 496 52 52 GLY N N 108.656 0.148 1 497 53 53 GLU H H 8.741 0.005 1 498 53 53 GLU HA H 4.061 0.005 1 499 53 53 GLU HB2 H 1.923 0.005 1 500 53 53 GLU HB3 H 2.145 0.005 1 501 53 53 GLU HG2 H 2.126 0.005 1 502 53 53 GLU HG3 H 2.318 0.005 1 503 53 53 GLU CA C 54.296 0.098 1 504 53 53 GLU CB C 27.425 0.098 1 505 53 53 GLU CG C 33.540 0.098 1 506 53 53 GLU N N 119.733 0.148 1 507 54 54 ASP H H 8.309 0.005 1 508 54 54 ASP HA H 5.035 0.005 1 509 54 54 ASP HB2 H 2.868 0.005 1 510 54 54 ASP HB3 H 2.445 0.005 1 511 54 54 ASP CA C 46.882 0.098 1 512 54 54 ASP CB C 39.822 0.098 1 513 54 54 ASP N N 118.231 0.148 1 514 55 55 PRO HA H 3.920 0.005 1 515 55 55 PRO HB2 H 1.854 0.005 1 516 55 55 PRO HB3 H 1.744 0.005 1 517 55 55 PRO HG2 H 1.431 0.005 1 518 55 55 PRO HG3 H -0.016 0.005 1 519 55 55 PRO HD2 H 3.859 0.005 1 520 55 55 PRO HD3 H 3.629 0.005 1 521 55 55 PRO CA C 61.140 0.098 1 522 55 55 PRO CB C 30.606 0.098 1 523 55 55 PRO CG C 23.290 0.098 1 524 55 55 PRO CD C 48.244 0.098 1 525 56 56 SER H H 7.998 0.005 1 526 56 56 SER HA H 4.494 0.005 1 527 56 56 SER HB2 H 4.006 0.005 1 528 56 56 SER HB3 H 4.006 0.005 1 529 56 56 SER CA C 57.752 0.098 1 530 56 56 SER CB C 60.574 0.098 1 531 56 56 SER N N 108.966 0.148 1 532 57 57 ALA H H 7.770 0.005 1 533 57 57 ALA HA H 4.197 0.005 1 534 57 57 ALA HB H 1.196 0.005 1 535 57 57 ALA CA C 49.452 0.098 1 536 57 57 ALA CB C 17.341 0.098 1 537 57 57 ALA N N 123.346 0.148 1 538 58 58 TYR H H 7.878 0.005 1 539 58 58 TYR HA H 4.844 0.005 1 540 58 58 TYR HB2 H 3.130 0.005 1 541 58 58 TYR HB3 H 2.989 0.005 1 542 58 58 TYR HD1 H 7.057 0.005 1 543 58 58 TYR HD2 H 7.057 0.005 1 544 58 58 TYR HE1 H 6.494 0.005 1 545 58 58 TYR HE2 H 6.494 0.005 1 546 58 58 TYR CA C 54.841 0.098 1 547 58 58 TYR CB C 39.626 0.098 1 548 58 58 TYR CD2 C 131.203 0.098 1 549 58 58 TYR CE2 C 115.333 0.098 1 550 58 58 TYR N N 118.640 0.148 1 551 59 59 SER H H 9.289 0.005 1 552 59 59 SER HA H 4.584 0.005 1 553 59 59 SER HB2 H 3.597 0.005 1 554 59 59 SER HB3 H 3.477 0.005 1 555 59 59 SER CA C 54.332 0.098 1 556 59 59 SER CB C 62.866 0.098 1 557 59 59 SER N N 118.841 0.148 1 558 60 60 ALA H H 7.473 0.005 1 559 60 60 ALA HA H 4.726 0.005 1 560 60 60 ALA HB H 1.587 0.005 1 561 60 60 ALA CB C 20.233 0.098 1 562 60 60 ALA N N 125.034 0.148 1 563 61 61 GLY H H 9.368 0.005 1 564 61 61 GLY HA2 H 4.000 0.005 1 565 61 61 GLY HA3 H 4.000 0.005 1 566 61 61 GLY CA C 41.504 0.098 1 567 61 61 GLY N N 109.267 0.148 1 568 62 62 ASP H H 9.236 0.005 1 569 62 62 ASP HA H 4.673 0.005 1 570 62 62 ASP HB2 H 2.705 0.005 1 571 62 62 ASP HB3 H 2.569 0.005 1 572 62 62 ASP CB C 38.468 0.098 1 573 62 62 ASP N N 121.898 0.148 1 574 63 63 GLY H H 8.774 0.005 1 575 63 63 GLY HA2 H 3.218 0.005 1 576 63 63 GLY HA3 H 4.656 0.005 1 577 63 63 GLY CA C 43.099 0.098 1 578 63 63 GLY N N 111.438 0.148 1 579 64 64 LEU H H 7.483 0.005 1 580 64 64 LEU HA H 4.169 0.005 1 581 64 64 LEU HB2 H 1.760 0.005 1 582 64 64 LEU HB3 H 1.425 0.005 1 583 64 64 LEU HG H 1.581 0.005 1 584 64 64 LEU HD1 H 0.629 0.005 1 585 64 64 LEU HD2 H 1.128 0.005 1 586 64 64 LEU CA C 56.103 0.098 1 587 64 64 LEU CB C 40.431 0.098 1 588 64 64 LEU CG C 24.897 0.098 1 589 64 64 LEU CD1 C 23.858 0.098 1 590 64 64 LEU CD2 C 21.334 0.098 1 591 64 64 LEU N N 125.900 0.148 1 592 65 65 ARG H H 8.071 0.005 1 593 65 65 ARG HA H 4.057 0.005 1 594 65 65 ARG HB2 H 1.087 0.005 1 595 65 65 ARG HB3 H 1.435 0.005 1 596 65 65 ARG HG2 H 0.259 0.005 1 597 65 65 ARG HG3 H 0.855 0.005 1 598 65 65 ARG HD2 H 2.275 0.005 1 599 65 65 ARG HD3 H 2.275 0.005 1 600 65 65 ARG CA C 51.787 0.098 1 601 65 65 ARG CB C 26.474 0.098 1 602 65 65 ARG CG C 27.126 0.098 1 603 65 65 ARG CD C 39.962 0.098 1 604 65 65 ARG N N 111.696 0.148 1 605 66 66 ASP H H 7.293 0.005 1 606 66 66 ASP HA H 4.121 0.005 1 607 66 66 ASP HB2 H 2.496 0.005 1 608 66 66 ASP HB3 H 2.496 0.005 1 609 66 66 ASP CA C 53.462 0.098 1 610 66 66 ASP CB C 37.557 0.098 1 611 66 66 ASP N N 120.559 0.148 1 612 67 67 GLY H H 8.695 0.005 1 613 67 67 GLY HA2 H 3.699 0.005 1 614 67 67 GLY HA3 H 4.091 0.005 1 615 67 67 GLY CA C 43.985 0.098 1 616 67 67 GLY N N 110.131 0.148 1 617 68 68 ALA H H 8.058 0.005 1 618 68 68 ALA HA H 4.385 0.005 1 619 68 68 ALA HB H 1.464 0.005 1 620 68 68 ALA CA C 49.065 0.098 1 621 68 68 ALA CB C 19.402 0.098 1 622 68 68 ALA N N 123.462 0.148 1 623 69 69 ASP H H 8.721 0.005 1 624 69 69 ASP HA H 4.524 0.005 1 625 69 69 ASP HB2 H 2.220 0.005 1 626 69 69 ASP HB3 H 2.617 0.005 1 627 69 69 ASP CA C 51.240 0.098 1 628 69 69 ASP CB C 39.076 0.098 1 629 69 69 ASP N N 116.343 0.148 1 630 70 70 PHE H H 5.865 0.005 1 631 70 70 PHE HA H 4.648 0.005 1 632 70 70 PHE HB2 H 2.563 0.005 1 633 70 70 PHE HB3 H 2.518 0.005 1 634 70 70 PHE HD1 H 6.713 0.005 1 635 70 70 PHE HD2 H 6.713 0.005 1 636 70 70 PHE HE1 H 6.581 0.005 1 637 70 70 PHE HE2 H 6.581 0.005 1 638 70 70 PHE HZ H 6.467 0.005 1 639 70 70 PHE CA C 52.114 0.098 1 640 70 70 PHE CB C 38.375 0.098 1 641 70 70 PHE CD1 C 130.054 0.098 1 642 70 70 PHE CD2 C 130.054 0.098 1 643 70 70 PHE CE1 C 127.552 0.098 1 644 70 70 PHE CZ C 125.894 0.098 1 645 70 70 PHE N N 113.658 0.148 1 646 71 71 LEU H H 7.964 0.005 1 647 71 71 LEU HA H 4.915 0.005 1 648 71 71 LEU HB2 H 1.639 0.005 1 649 71 71 LEU HB3 H 1.429 0.005 1 650 71 71 LEU HG H 1.887 0.005 1 651 71 71 LEU HD1 H 0.847 0.005 1 652 71 71 LEU HD2 H 1.054 0.005 1 653 71 71 LEU CA C 50.797 0.098 1 654 71 71 LEU CB C 41.482 0.098 1 655 71 71 LEU CG C 24.507 0.098 1 656 71 71 LEU CD1 C 23.022 0.098 1 657 71 71 LEU CD2 C 20.573 0.098 1 658 71 71 LEU N N 119.766 0.148 1 659 72 72 ILE H H 9.073 0.005 1 660 72 72 ILE HA H 4.728 0.005 1 661 72 72 ILE HB H 1.619 0.005 1 662 72 72 ILE HG12 H 0.871 0.005 1 663 72 72 ILE HG13 H 1.609 0.005 1 664 72 72 ILE HG2 H 0.358 0.005 1 665 72 72 ILE HD1 H 0.867 0.005 1 666 72 72 ILE CB C 36.921 0.098 1 667 72 72 ILE CG1 C 26.310 0.098 1 668 72 72 ILE CG2 C 15.089 0.098 1 669 72 72 ILE CD1 C 12.792 0.098 1 670 72 72 ILE N N 123.675 0.148 1 671 73 73 CYS H H 9.060 0.005 1 672 73 73 CYS HA H 5.534 0.005 1 673 73 73 CYS HB2 H 2.359 0.005 1 674 73 73 CYS HB3 H 2.434 0.005 1 675 73 73 CYS CA C 54.056 0.098 1 676 73 73 CYS CB C 27.753 0.098 1 677 73 73 CYS N N 125.409 0.148 1 678 74 74 VAL H H 7.938 0.005 1 679 74 74 VAL HA H 4.951 0.005 1 680 74 74 VAL HB H 1.433 0.005 1 681 74 74 VAL HG1 H -0.492 0.005 1 682 74 74 VAL HG2 H 0.190 0.005 1 683 74 74 VAL CA C 54.229 0.098 1 684 74 74 VAL CB C 29.675 0.098 1 685 74 74 VAL CG1 C 17.274 0.098 1 686 74 74 VAL CG2 C 14.841 0.098 1 687 74 74 VAL N N 114.408 0.148 1 688 75 75 PRO HA H 4.283 0.005 1 689 75 75 PRO HB2 H 2.419 0.005 1 690 75 75 PRO HB3 H 1.571 0.005 1 691 75 75 PRO HG2 H 1.644 0.005 1 692 75 75 PRO HG3 H 1.743 0.005 1 693 75 75 PRO HD2 H 4.092 0.005 1 694 75 75 PRO HD3 H 3.043 0.005 1 695 75 75 PRO CA C 60.889 0.098 1 696 75 75 PRO CB C 29.499 0.098 1 697 75 75 PRO CG C 26.479 0.098 1 698 75 75 PRO CD C 47.950 0.098 1 699 76 76 GLU H H 9.130 0.005 1 700 76 76 GLU HA H 3.664 0.005 1 701 76 76 GLU HB2 H 2.144 0.005 1 702 76 76 GLU HB3 H 1.995 0.005 1 703 76 76 GLU HG2 H 2.211 0.005 1 704 76 76 GLU HG3 H 2.184 0.005 1 705 76 76 GLU CA C 58.112 0.098 1 706 76 76 GLU CB C 26.894 0.098 1 707 76 76 GLU CG C 33.093 0.098 1 708 76 76 GLU N N 126.159 0.148 1 709 77 77 GLU H H 9.350 0.005 1 710 77 77 GLU HA H 4.100 0.005 1 711 77 77 GLU HB2 H 2.040 0.005 1 712 77 77 GLU HB3 H 1.977 0.005 1 713 77 77 GLU HG2 H 2.292 0.005 1 714 77 77 GLU HG3 H 2.292 0.005 1 715 77 77 GLU CA C 55.734 0.098 1 716 77 77 GLU CB C 26.315 0.098 1 717 77 77 GLU CG C 33.476 0.098 1 718 77 77 GLU N N 117.145 0.148 1 719 78 78 ALA H H 8.044 0.005 1 720 78 78 ALA HA H 4.699 0.005 1 721 78 78 ALA HB H 1.602 0.005 1 722 78 78 ALA CB C 18.962 0.098 1 723 78 78 ALA N N 120.398 0.148 1 724 79 79 LEU H H 7.331 0.005 1 725 79 79 LEU HA H 3.710 0.005 1 726 79 79 LEU HB2 H 1.878 0.005 1 727 79 79 LEU HB3 H 1.345 0.005 1 728 79 79 LEU HG H 1.340 0.005 1 729 79 79 LEU HD1 H 0.815 0.005 1 730 79 79 LEU HD2 H 0.552 0.005 1 731 79 79 LEU CA C 56.837 0.098 1 732 79 79 LEU CB C 40.952 0.098 1 733 79 79 LEU CG C 24.104 0.098 1 734 79 79 LEU CD1 C 23.354 0.098 1 735 79 79 LEU CD2 C 21.699 0.098 1 736 79 79 LEU N N 122.497 0.148 1 737 80 80 ASP H H 8.305 0.005 1 738 80 80 ASP HA H 4.357 0.005 1 739 80 80 ASP HB2 H 2.525 0.005 1 740 80 80 ASP HB3 H 2.476 0.005 1 741 80 80 ASP CA C 54.751 0.098 1 742 80 80 ASP CB C 38.534 0.098 1 743 80 80 ASP N N 116.432 0.148 1 744 81 81 ARG H H 7.638 0.005 1 745 81 81 ARG HA H 3.894 0.005 1 746 81 81 ARG HB2 H 1.949 0.005 1 747 81 81 ARG HB3 H 1.825 0.005 1 748 81 81 ARG HG2 H 1.509 0.005 1 749 81 81 ARG HG3 H 1.714 0.005 1 750 81 81 ARG HD2 H 3.347 0.005 1 751 81 81 ARG HD3 H 3.276 0.005 1 752 81 81 ARG CA C 56.473 0.098 1 753 81 81 ARG CB C 27.481 0.098 1 754 81 81 ARG CG C 24.969 0.098 1 755 81 81 ARG CD C 41.334 0.098 1 756 81 81 ARG N N 119.433 0.148 1 757 82 82 TYR H H 8.198 0.005 1 758 82 82 TYR HA H 3.830 0.005 1 759 82 82 TYR HB2 H 2.966 0.005 1 760 82 82 TYR HB3 H 2.676 0.005 1 761 82 82 TYR CA C 61.170 0.098 1 762 82 82 TYR CB C 37.031 0.098 1 763 82 82 TYR N N 116.397 0.148 1 764 83 83 ARG H H 8.151 0.005 1 765 83 83 ARG HA H 3.728 0.005 1 766 83 83 ARG HB2 H 1.913 0.005 1 767 83 83 ARG HB3 H 1.811 0.005 1 768 83 83 ARG HG2 H 2.020 0.005 1 769 83 83 ARG HG3 H 1.441 0.005 1 770 83 83 ARG HD2 H 3.093 0.005 1 771 83 83 ARG HD3 H 3.093 0.005 1 772 83 83 ARG CA C 58.115 0.098 1 773 83 83 ARG CB C 28.107 0.098 1 774 83 83 ARG CG C 26.575 0.098 1 775 83 83 ARG CD C 41.727 0.098 1 776 83 83 ARG N N 113.114 0.148 1 777 84 84 ARG H H 7.571 0.005 1 778 84 84 ARG HA H 4.386 0.005 1 779 84 84 ARG HB2 H 1.658 0.005 1 780 84 84 ARG HB3 H 1.901 0.005 1 781 84 84 ARG HG2 H 1.555 0.005 1 782 84 84 ARG HG3 H 1.628 0.005 1 783 84 84 ARG HD2 H 3.038 0.005 1 784 84 84 ARG HD3 H 3.071 0.005 1 785 84 84 ARG CA C 52.335 0.098 1 786 84 84 ARG CB C 27.987 0.098 1 787 84 84 ARG CG C 25.176 0.098 1 788 84 84 ARG CD C 40.968 0.098 1 789 84 84 ARG N N 111.791 0.148 1 790 85 85 ASP H H 7.200 0.005 1 791 85 85 ASP HA H 4.373 0.005 1 792 85 85 ASP HB2 H 3.301 0.005 1 793 85 85 ASP HB3 H 2.904 0.005 1 794 85 85 ASP CA C 52.852 0.098 1 795 85 85 ASP CB C 42.482 0.098 1 796 85 85 ASP N N 123.157 0.148 1 797 86 86 TYR H H 8.440 0.005 1 798 86 86 TYR HA H 4.092 0.005 1 799 86 86 TYR HB2 H 3.138 0.005 1 800 86 86 TYR HB3 H 2.949 0.005 1 801 86 86 TYR HD1 H 7.094 0.005 1 802 86 86 TYR HD2 H 7.094 0.005 1 803 86 86 TYR HE1 H 6.835 0.005 1 804 86 86 TYR HE2 H 6.835 0.005 1 805 86 86 TYR CA C 58.674 0.098 1 806 86 86 TYR CB C 35.801 0.098 1 807 86 86 TYR CD1 C 130.427 0.098 1 808 86 86 TYR CE1 C 115.616 0.098 1 809 86 86 TYR N N 123.389 0.148 1 810 87 87 PHE H H 7.931 0.005 1 811 87 87 PHE HA H 4.378 0.005 1 812 87 87 PHE HB2 H 2.890 0.005 1 813 87 87 PHE HB3 H 2.720 0.005 1 814 87 87 PHE HD1 H 6.090 0.005 1 815 87 87 PHE HD2 H 6.090 0.005 1 816 87 87 PHE HE1 H 7.156 0.005 1 817 87 87 PHE HE2 H 7.156 0.005 1 818 87 87 PHE CA C 57.433 0.098 1 819 87 87 PHE CB C 37.442 0.098 1 820 87 87 PHE CD2 C 128.471 0.098 1 821 87 87 PHE CE2 C 128.106 0.098 1 822 87 87 PHE N N 117.092 0.148 1 823 88 88 TRP H H 9.757 0.005 1 824 88 88 TRP HA H 3.798 0.005 1 825 88 88 TRP HB2 H 3.597 0.005 1 826 88 88 TRP HB3 H 3.597 0.005 1 827 88 88 TRP HD1 H 7.508 0.005 1 828 88 88 TRP HE1 H 9.859 0.005 1 829 88 88 TRP HE3 H 7.614 0.005 1 830 88 88 TRP HZ2 H 7.077 0.005 1 831 88 88 TRP HZ3 H 6.482 0.005 1 832 88 88 TRP HH2 H 6.771 0.005 1 833 88 88 TRP CA C 59.544 0.098 1 834 88 88 TRP CB C 26.293 0.098 1 835 88 88 TRP CD1 C 125.538 0.098 1 836 88 88 TRP CE3 C 117.050 0.098 1 837 88 88 TRP CZ2 C 111.248 0.098 1 838 88 88 TRP CZ3 C 118.663 0.098 1 839 88 88 TRP CH2 C 120.967 0.098 1 840 88 88 TRP N N 121.396 0.148 1 841 88 88 TRP NE1 N 128.003 0.148 1 842 89 89 GLN H H 8.490 0.005 1 843 89 89 GLN HA H 4.393 0.005 1 844 89 89 GLN HB2 H 2.117 0.005 1 845 89 89 GLN HB3 H 1.993 0.005 1 846 89 89 GLN HG2 H 1.912 0.005 1 847 89 89 GLN HG3 H 2.292 0.005 1 848 89 89 GLN HE21 H 6.679 0.005 1 849 89 89 GLN HE22 H 7.172 0.005 1 850 89 89 GLN CA C 55.882 0.098 1 851 89 89 GLN CB C 25.077 0.098 1 852 89 89 GLN CG C 30.198 0.098 1 853 89 89 GLN N N 117.760 0.148 1 854 89 89 GLN NE2 N 111.323 0.148 1 855 90 90 THR H H 7.932 0.005 1 856 90 90 THR HA H 3.686 0.005 1 857 90 90 THR HB H 3.299 0.005 1 858 90 90 THR HG2 H 0.489 0.005 1 859 90 90 THR CA C 62.770 0.098 1 860 90 90 THR CB C 66.664 0.098 1 861 90 90 THR CG2 C 18.372 0.098 1 862 90 90 THR N N 118.285 0.148 1 863 91 91 TYR H H 8.009 0.005 1 864 91 91 TYR HA H 4.975 0.005 1 865 91 91 TYR HB2 H 2.842 0.005 1 866 91 91 TYR HB3 H 3.879 0.005 1 867 91 91 TYR HD1 H 6.791 0.005 1 868 91 91 TYR HD2 H 6.791 0.005 1 869 91 91 TYR HE1 H 6.590 0.005 1 870 91 91 TYR HE2 H 6.590 0.005 1 871 91 91 TYR CA C 55.511 0.098 1 872 91 91 TYR CB C 37.126 0.098 1 873 91 91 TYR CD2 C 130.000 0.098 1 874 91 91 TYR CE2 C 115.337 0.098 1 875 91 91 TYR N N 118.448 0.148 1 876 92 92 ALA H H 7.665 0.005 1 877 92 92 ALA HA H 3.843 0.005 1 878 92 92 ALA HB H 1.589 0.005 1 879 92 92 ALA CA C 54.108 0.098 1 880 92 92 ALA CB C 16.505 0.098 1 881 92 92 ALA N N 122.351 0.148 1 882 93 93 ALA H H 8.275 0.005 1 883 93 93 ALA HA H 3.702 0.005 1 884 93 93 ALA HB H 0.135 0.005 1 885 93 93 ALA CA C 51.371 0.098 1 886 93 93 ALA CB C 14.292 0.098 1 887 93 93 ALA N N 117.548 0.148 1 888 94 94 TRP H H 8.203 0.005 1 889 94 94 TRP HA H 4.669 0.005 1 890 94 94 TRP HB2 H 3.749 0.005 1 891 94 94 TRP HB3 H 2.954 0.005 1 892 94 94 TRP HD1 H 7.029 0.005 1 893 94 94 TRP HE1 H 9.966 0.005 1 894 94 94 TRP HE3 H 7.542 0.005 1 895 94 94 TRP HZ2 H 7.349 0.005 1 896 94 94 TRP HZ3 H 7.128 0.005 1 897 94 94 TRP HH2 H 7.124 0.005 1 898 94 94 TRP CB C 26.912 0.098 1 899 94 94 TRP CD1 C 123.531 0.098 1 900 94 94 TRP CE3 C 116.771 0.098 1 901 94 94 TRP CZ2 C 112.035 0.098 1 902 94 94 TRP CZ3 C 118.881 0.098 1 903 94 94 TRP CH2 C 121.566 0.098 1 904 94 94 TRP N N 115.303 0.148 1 905 94 94 TRP NE1 N 129.360 0.148 1 906 95 95 ILE H H 7.153 0.005 1 907 95 95 ILE HA H 5.325 0.005 1 908 95 95 ILE HB H 1.500 0.005 1 909 95 95 ILE HG12 H 2.115 0.005 1 910 95 95 ILE HG13 H 0.676 0.005 1 911 95 95 ILE HG2 H 0.612 0.005 1 912 95 95 ILE HD1 H 0.892 0.005 1 913 95 95 ILE CA C 57.930 0.098 1 914 95 95 ILE CB C 36.508 0.098 1 915 95 95 ILE CG1 C 25.699 0.098 1 916 95 95 ILE CG2 C 16.037 0.098 1 917 95 95 ILE CD1 C 11.932 0.098 1 918 95 95 ILE N N 120.680 0.148 1 919 96 96 GLN H H 9.189 0.005 1 920 96 96 GLN HA H 4.691 0.005 1 921 96 96 GLN HB2 H 1.620 0.005 1 922 96 96 GLN HB3 H 2.149 0.005 1 923 96 96 GLN HG2 H 2.153 0.005 1 924 96 96 GLN HG3 H 2.293 0.005 1 925 96 96 GLN HE21 H 7.089 0.005 1 926 96 96 GLN HE22 H 6.726 0.005 1 927 96 96 GLN CB C 28.885 0.098 1 928 96 96 GLN CG C 30.562 0.098 1 929 96 96 GLN N N 128.223 0.148 1 930 96 96 GLN NE2 N 110.954 0.148 1 931 97 97 PRO HA H 4.833 0.005 1 932 97 97 PRO HB2 H 1.963 0.005 1 933 97 97 PRO HB3 H 1.941 0.005 1 934 97 97 PRO HG2 H 2.158 0.005 1 935 97 97 PRO HG3 H 2.058 0.005 1 936 97 97 PRO HD2 H 3.819 0.005 1 937 97 97 PRO HD3 H 3.439 0.005 1 938 97 97 PRO CA C 59.122 0.098 1 939 97 97 PRO CB C 29.515 0.098 1 940 97 97 PRO CG C 24.596 0.098 1 941 97 97 PRO CD C 46.907 0.098 1 942 98 98 MET H H 8.551 0.005 1 943 98 98 MET HA H 4.116 0.005 1 944 98 98 MET HB2 H 1.761 0.005 1 945 98 98 MET HB3 H 1.642 0.005 1 946 98 98 MET HG2 H 2.165 0.005 1 947 98 98 MET HG3 H 2.304 0.005 1 948 98 98 MET HE H 1.834 0.005 1 949 98 98 MET CA C 52.944 0.098 1 950 98 98 MET CB C 30.981 0.098 1 951 98 98 MET CG C 29.313 0.098 1 952 98 98 MET CE C 14.932 0.098 1 953 98 98 MET N N 120.815 0.148 1 954 99 99 GLU H H 8.532 0.005 1 955 99 99 GLU HA H 4.220 0.005 1 956 99 99 GLU HB2 H 1.952 0.005 1 957 99 99 GLU HB3 H 1.838 0.005 1 958 99 99 GLU HG2 H 2.198 0.005 1 959 99 99 GLU HG3 H 2.198 0.005 1 960 99 99 GLU CA C 53.952 0.098 1 961 99 99 GLU CB C 27.803 0.098 1 962 99 99 GLU CG C 33.675 0.098 1 963 99 99 GLU N N 124.677 0.148 1 964 100 100 GLN H H 8.019 0.005 1 965 100 100 GLN HA H 4.059 0.005 1 966 100 100 GLN HB2 H 2.010 0.005 1 967 100 100 GLN HB3 H 1.952 0.005 1 968 100 100 GLN HG2 H 2.204 0.005 1 969 100 100 GLN HG3 H 2.204 0.005 1 970 100 100 GLN HE21 H 6.779 0.005 1 971 100 100 GLN HE22 H 7.463 0.005 1 972 100 100 GLN CA C 54.668 0.098 1 973 100 100 GLN CB C 28.064 0.098 1 974 100 100 GLN CG C 31.864 0.098 1 975 100 100 GLN N N 126.610 0.148 1 976 100 100 GLN NE2 N 112.220 0.148 1 stop_ save_