data_19198 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Structure of the protein NP_346341.1 from Streptococcus pneumoniae ; _BMRB_accession_number 19198 _BMRB_flat_file_name bmr19198.str _Entry_type original _Submission_date 2013-04-29 _Accession_date 2013-04-29 _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 Proudfoot Andrew . . 2 Serrano Pedro . . 3 Geralt Michael . . 4 Wuthrich Kurt . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 391 "13C chemical shifts" 233 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2013-05-13 original author . stop_ _Original_release_date 2013-05-13 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR Structure of the protein NP_346341.1 from Streptococcus pneumoniae' _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 Proudfoot Andrew . . 2 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 SP18156A _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label SP18156A $entity 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_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 8188.046 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; GDDRKLMKTQEELTEIVRDH FSDMGEIATLYVQVYESSLE SLVGGVIFEDGRHYTFVYEN EDLVYEEEVL ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 ASP 3 ASP 4 ARG 5 LYS 6 LEU 7 MET 8 LYS 9 THR 10 GLN 11 GLU 12 GLU 13 LEU 14 THR 15 GLU 16 ILE 17 VAL 18 ARG 19 ASP 20 HIS 21 PHE 22 SER 23 ASP 24 MET 25 GLY 26 GLU 27 ILE 28 ALA 29 THR 30 LEU 31 TYR 32 VAL 33 GLN 34 VAL 35 TYR 36 GLU 37 SER 38 SER 39 LEU 40 GLU 41 SER 42 LEU 43 VAL 44 GLY 45 GLY 46 VAL 47 ILE 48 PHE 49 GLU 50 ASP 51 GLY 52 ARG 53 HIS 54 TYR 55 THR 56 PHE 57 VAL 58 TYR 59 GLU 60 ASN 61 GLU 62 ASP 63 LEU 64 VAL 65 TYR 66 GLU 67 GLU 68 GLU 69 VAL 70 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-04 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 2M7O "Nmr Structure Of The Protein Np_346341.1 From Streptococcus Pneumoniae" 100.00 70 100.00 100.00 3.47e-40 EMBL CAR69689 "putative exported protein [Streptococcus pneumoniae ATCC 700669]" 100.00 96 98.57 98.57 2.52e-40 EMBL CBJ21675 "conserved hypothetical protein [Streptococcus mitis B6]" 100.00 99 97.14 97.14 1.15e-39 EMBL CBW33335 "putative exported protein [Streptococcus pneumoniae OXC141]" 100.00 96 98.57 98.57 2.52e-40 EMBL CBW35367 "putative exported protein [Streptococcus pneumoniae INV200]" 100.00 96 98.57 98.57 2.52e-40 EMBL CBW37330 "putative exported protein [Streptococcus pneumoniae INV104]" 100.00 96 98.57 98.57 2.52e-40 GB AAK75981 "hypothetical protein SP_1912 [Streptococcus pneumoniae TIGR4]" 100.00 99 98.57 98.57 3.34e-40 GB AAL00531 "Hypothetical protein spr1728 [Streptococcus pneumoniae R6]" 100.00 99 98.57 98.57 3.34e-40 GB ABJ54543 "conserved hypothetical protein [Streptococcus pneumoniae D39]" 100.00 99 98.57 98.57 3.34e-40 GB ACA37339 "conserved hypothetical protein [Streptococcus pneumoniae Hungary19A-6]" 100.00 99 98.57 98.57 3.34e-40 GB ACB91139 "hypothetical protein SPCG_1887 [Streptococcus pneumoniae CGSP14]" 100.00 99 98.57 98.57 3.34e-40 REF NP_359320 "hypothetical protein spr1728 [Streptococcus pneumoniae R6]" 100.00 99 98.57 98.57 3.34e-40 REF WP_000266833 "hypothetical protein [Streptococcus pneumoniae]" 100.00 91 97.14 98.57 1.39e-39 REF WP_001013971 "MULTISPECIES: hypothetical protein [Streptococcus]" 100.00 99 97.14 97.14 1.15e-39 REF WP_001013972 "hypothetical protein [Streptococcus pneumoniae]" 100.00 99 97.14 97.14 1.15e-39 REF WP_001013973 "MULTISPECIES: hypothetical protein [Streptococcus]" 100.00 99 97.14 98.57 9.79e-40 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'Streptococcus pneumoniae' 1313 Bacteria . Streptococcus pneumoniae stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli . 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 $entity 1.2 mM '[U-98% 13C; U-98% 15N]' 'sodium chloride' 50 mM 'natural abundance' 'sodium phosphate' 20 mM 'natural abundance' 'sodium azide' 5 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'Guntert, Mumenthaler and Wuthrich' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing 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' 'structure solution' stop_ _Details . save_ save_Opalp _Saveframe_category software _Name Opalp _Version . loop_ _Vendor _Address _Electronic_address 'Luginbuhl, Guntert, Billeter and Wuthrich' . . stop_ loop_ _Task refinement 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' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Avance601 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_Avance800 _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_3D_1H-13C_NOESY_aliphatic_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aliphatic' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_APSY_4D-HACANH_5 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 4D-HACANH' _Sample_label $sample_1 save_ save_APSY_5D-CBCACONH_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-CBCACONH' _Sample_label $sample_1 save_ save_APSY_5D-HACACONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'APSY 5D-HACACONH' _Sample_label $sample_1 save_ save_NMR_spectrometer_expt _Saveframe_category NMR_applied_experiment _Experiment_name . _BMRB_pulse_sequence_accession_number . _Details . 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' 0.220 . M pH 6.5 . 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' '3D 1H-13C NOESY aliphatic' '3D 1H-13C NOESY aromatic' '3D 1H-15N NOESY' 'APSY 4D-HACANH' 'APSY 5D-CBCACONH' 'APSY 5D-HACACONH' 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 SP18156A _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 3 3 ASP H H 8.416 0.029 1 2 3 3 ASP HB3 H 2.584 0.029 2 3 3 3 ASP N N 120.996 0.109 1 4 4 4 ARG H H 8.187 0.029 1 5 4 4 ARG HB3 H 1.591 0.029 2 6 4 4 ARG N N 120.957 0.109 1 7 5 5 LYS H H 8.223 0.029 1 8 5 5 LYS HA H 4.209 0.029 1 9 5 5 LYS HB2 H 1.734 0.029 2 10 5 5 LYS HB3 H 1.693 0.029 2 11 5 5 LYS HG2 H 1.345 0.029 2 12 5 5 LYS HG3 H 1.308 0.029 2 13 5 5 LYS CA C 53.562 0.141 1 14 5 5 LYS CB C 30.595 0.141 1 15 5 5 LYS CG C 22.249 0.141 1 16 5 5 LYS N N 122.746 0.109 1 17 6 6 LEU H H 8.258 0.029 1 18 6 6 LEU HA H 4.345 0.029 1 19 6 6 LEU HB2 H 1.548 0.029 2 20 6 6 LEU HB3 H 1.522 0.029 2 21 6 6 LEU HG H 1.546 0.029 1 22 6 6 LEU HD1 H 0.874 0.029 2 23 6 6 LEU HD2 H 0.811 0.029 2 24 6 6 LEU CA C 52.051 0.141 1 25 6 6 LEU CB C 39.833 0.141 1 26 6 6 LEU CG C 24.574 0.141 1 27 6 6 LEU CD1 C 22.388 0.141 2 28 6 6 LEU CD2 C 21.166 0.141 2 29 6 6 LEU N N 124.432 0.109 1 30 7 7 MET H H 8.284 0.029 1 31 7 7 MET HA H 4.529 0.029 1 32 7 7 MET HB2 H 2.090 0.029 2 33 7 7 MET HB3 H 1.939 0.029 2 34 7 7 MET HG2 H 2.594 0.029 2 35 7 7 MET HG3 H 2.505 0.029 2 36 7 7 MET HE H 2.032 0.029 1 37 7 7 MET CA C 52.288 0.141 1 38 7 7 MET CB C 30.827 0.141 1 39 7 7 MET CG C 29.854 0.141 1 40 7 7 MET CE C 15.022 0.141 1 41 7 7 MET N N 122.420 0.109 1 42 8 8 LYS H H 9.420 0.029 1 43 8 8 LYS HA H 4.461 0.029 1 44 8 8 LYS HB2 H 1.642 0.029 2 45 8 8 LYS HB3 H 1.642 0.029 2 46 8 8 LYS HG2 H 1.429 0.029 2 47 8 8 LYS HG3 H 1.591 0.029 2 48 8 8 LYS HD2 H 1.471 0.029 2 49 8 8 LYS HD3 H 1.471 0.029 2 50 8 8 LYS HE2 H 2.937 0.029 2 51 8 8 LYS HE3 H 2.937 0.029 2 52 8 8 LYS CA C 53.986 0.141 1 53 8 8 LYS CB C 31.771 0.141 1 54 8 8 LYS CG C 23.299 0.141 1 55 8 8 LYS CD C 27.067 0.141 1 56 8 8 LYS CE C 39.698 0.141 1 57 8 8 LYS N N 124.204 0.109 1 58 9 9 THR H H 8.817 0.029 1 59 9 9 THR HA H 4.366 0.029 1 60 9 9 THR HB H 4.659 0.029 1 61 9 9 THR HG2 H 1.314 0.029 1 62 9 9 THR CA C 57.964 0.141 1 63 9 9 THR CB C 68.912 0.141 1 64 9 9 THR CG2 C 19.435 0.141 1 65 9 9 THR N N 113.488 0.109 1 66 10 10 GLN H H 8.586 0.029 1 67 10 10 GLN HA H 3.012 0.029 1 68 10 10 GLN HB2 H 1.319 0.029 2 69 10 10 GLN HB3 H 0.949 0.029 2 70 10 10 GLN HG2 H 1.879 0.029 2 71 10 10 GLN HG3 H 1.552 0.029 2 72 10 10 GLN HE21 H 6.799 0.029 1 73 10 10 GLN HE22 H 7.403 0.029 1 74 10 10 GLN CA C 57.666 0.141 1 75 10 10 GLN CB C 24.850 0.141 1 76 10 10 GLN CG C 31.085 0.141 1 77 10 10 GLN N N 121.509 0.109 1 78 10 10 GLN NE2 N 110.066 0.109 1 79 11 11 GLU H H 8.998 0.029 1 80 11 11 GLU HA H 3.801 0.029 1 81 11 11 GLU HB2 H 1.953 0.029 2 82 11 11 GLU HB3 H 1.826 0.029 2 83 11 11 GLU HG2 H 2.301 0.029 2 84 11 11 GLU HG3 H 2.170 0.029 2 85 11 11 GLU CA C 57.739 0.141 1 86 11 11 GLU CB C 26.332 0.141 1 87 11 11 GLU CG C 34.130 0.141 1 88 11 11 GLU N N 121.406 0.109 1 89 12 12 GLU H H 7.688 0.029 1 90 12 12 GLU HA H 3.864 0.029 1 91 12 12 GLU HB2 H 2.210 0.029 2 92 12 12 GLU HB3 H 1.780 0.029 2 93 12 12 GLU HG2 H 2.267 0.029 2 94 12 12 GLU HG3 H 2.144 0.029 2 95 12 12 GLU CA C 56.542 0.141 1 96 12 12 GLU CB C 27.796 0.141 1 97 12 12 GLU CG C 35.086 0.141 1 98 12 12 GLU N N 120.601 0.109 1 99 13 13 LEU H H 8.172 0.029 1 100 13 13 LEU HA H 3.755 0.029 1 101 13 13 LEU HB2 H 1.714 0.029 2 102 13 13 LEU HB3 H 1.050 0.029 2 103 13 13 LEU HG H 1.704 0.029 1 104 13 13 LEU HD1 H 0.772 0.029 2 105 13 13 LEU HD2 H 0.651 0.029 2 106 13 13 LEU CA C 54.855 0.141 1 107 13 13 LEU CB C 40.140 0.141 1 108 13 13 LEU CG C 23.793 0.141 1 109 13 13 LEU CD1 C 23.935 0.141 1 110 13 13 LEU CD2 C 21.255 0.141 1 111 13 13 LEU N N 117.867 0.109 1 112 14 14 THR H H 8.166 0.029 1 113 14 14 THR HA H 3.256 0.029 1 114 14 14 THR HB H 4.145 0.029 1 115 14 14 THR HG2 H 1.005 0.029 1 116 14 14 THR CA C 64.768 0.141 1 117 14 14 THR CB C 65.545 0.141 1 118 14 14 THR CG2 C 18.626 0.141 1 119 14 14 THR N N 115.136 0.109 1 120 15 15 GLU H H 7.504 0.029 1 121 15 15 GLU HA H 3.857 0.029 1 122 15 15 GLU HB2 H 1.949 0.029 2 123 15 15 GLU HB3 H 1.949 0.029 2 124 15 15 GLU HG2 H 2.221 0.029 2 125 15 15 GLU HG3 H 2.254 0.029 2 126 15 15 GLU CA C 56.467 0.141 1 127 15 15 GLU CB C 26.370 0.141 1 128 15 15 GLU CG C 33.020 0.141 1 129 15 15 GLU N N 120.674 0.109 1 130 16 16 ILE H H 7.162 0.029 1 131 16 16 ILE HA H 3.602 0.029 1 132 16 16 ILE HB H 1.615 0.029 1 133 16 16 ILE HG12 H 1.643 0.029 2 134 16 16 ILE HG13 H 0.950 0.029 2 135 16 16 ILE HG2 H 0.663 0.029 1 136 16 16 ILE HD1 H 0.705 0.029 1 137 16 16 ILE CA C 62.428 0.141 1 138 16 16 ILE CB C 35.913 0.141 1 139 16 16 ILE CG1 C 26.702 0.141 1 140 16 16 ILE CG2 C 14.224 0.141 1 141 16 16 ILE CD1 C 11.226 0.141 1 142 16 16 ILE N N 119.946 0.109 1 143 17 17 VAL H H 7.539 0.029 1 144 17 17 VAL HA H 3.001 0.029 1 145 17 17 VAL HB H 1.580 0.029 1 146 17 17 VAL HG1 H -0.071 0.029 2 147 17 17 VAL HG2 H 0.427 0.029 2 148 17 17 VAL CA C 64.706 0.141 1 149 17 17 VAL CB C 28.391 0.141 1 150 17 17 VAL CG1 C 18.652 0.141 1 151 17 17 VAL CG2 C 20.313 0.141 1 152 17 17 VAL N N 120.087 0.109 1 153 18 18 ARG H H 8.708 0.029 1 154 18 18 ARG HA H 3.438 0.029 1 155 18 18 ARG HB2 H 1.673 0.029 2 156 18 18 ARG HB3 H 1.756 0.029 2 157 18 18 ARG HG2 H 1.412 0.029 2 158 18 18 ARG HG3 H 1.373 0.029 2 159 18 18 ARG HD2 H 3.114 0.029 2 160 18 18 ARG HD3 H 3.079 0.029 2 161 18 18 ARG CA C 57.834 0.141 1 162 18 18 ARG CB C 27.388 0.141 1 163 18 18 ARG CG C 25.073 0.141 1 164 18 18 ARG CD C 40.348 0.141 1 165 18 18 ARG N N 121.099 0.109 1 166 19 19 ASP H H 8.286 0.029 1 167 19 19 ASP HA H 4.215 0.029 1 168 19 19 ASP HB2 H 2.722 0.029 2 169 19 19 ASP HB3 H 2.550 0.029 2 170 19 19 ASP CA C 54.604 0.141 1 171 19 19 ASP CB C 37.705 0.141 1 172 19 19 ASP N N 118.955 0.109 1 173 20 20 HIS H H 7.532 0.029 1 174 20 20 HIS HA H 4.147 0.029 1 175 20 20 HIS HB2 H 2.889 0.029 2 176 20 20 HIS HB3 H 2.688 0.029 2 177 20 20 HIS HD2 H 6.293 0.029 1 178 20 20 HIS HE1 H 8.381 0.029 1 179 20 20 HIS CA C 56.243 0.141 1 180 20 20 HIS CB C 26.196 0.141 1 181 20 20 HIS CD2 C 117.175 0.141 1 182 20 20 HIS CE1 C 134.866 0.141 1 183 20 20 HIS N N 116.419 0.109 1 184 21 21 PHE H H 7.983 0.029 1 185 21 21 PHE HA H 4.463 0.029 1 186 21 21 PHE HB2 H 3.118 0.029 2 187 21 21 PHE HB3 H 2.588 0.029 2 188 21 21 PHE HD1 H 7.060 0.029 3 189 21 21 PHE HD2 H 7.060 0.029 3 190 21 21 PHE HE1 H 6.097 0.029 3 191 21 21 PHE HE2 H 6.097 0.029 3 192 21 21 PHE CA C 58.279 0.141 1 193 21 21 PHE CB C 36.780 0.141 1 194 21 21 PHE CD1 C 129.101 0.141 3 195 21 21 PHE CD2 C 129.100 0.141 3 196 21 21 PHE CE1 C 127.931 0.141 3 197 21 21 PHE CE2 C 127.930 0.141 3 198 21 21 PHE N N 116.347 0.109 1 199 22 22 SER H H 8.578 0.029 1 200 22 22 SER HA H 4.541 0.029 1 201 22 22 SER HB2 H 3.980 0.029 2 202 22 22 SER HB3 H 4.027 0.029 2 203 22 22 SER CA C 59.013 0.141 1 204 22 22 SER CB C 60.225 0.141 1 205 22 22 SER N N 116.555 0.109 1 206 23 23 ASP H H 7.246 0.029 1 207 23 23 ASP HA H 4.581 0.029 1 208 23 23 ASP HB2 H 2.603 0.029 2 209 23 23 ASP HB3 H 2.573 0.029 2 210 23 23 ASP CA C 52.796 0.141 1 211 23 23 ASP CB C 38.460 0.141 1 212 23 23 ASP N N 118.564 0.109 1 213 24 24 MET H H 7.958 0.029 1 214 24 24 MET HA H 4.207 0.029 1 215 24 24 MET HB2 H 2.219 0.029 2 216 24 24 MET HB3 H 1.907 0.029 2 217 24 24 MET HG2 H 2.257 0.029 2 218 24 24 MET HG3 H 2.443 0.029 2 219 24 24 MET HE H 1.547 0.029 1 220 24 24 MET CA C 53.696 0.141 1 221 24 24 MET CB C 32.101 0.141 1 222 24 24 MET CG C 29.069 0.141 1 223 24 24 MET CE C 13.396 0.141 1 224 24 24 MET N N 116.378 0.109 1 225 25 25 GLY H H 7.475 0.029 1 226 25 25 GLY HA2 H 3.791 0.029 2 227 25 25 GLY HA3 H 3.737 0.029 2 228 25 25 GLY CA C 42.230 0.141 1 229 25 25 GLY N N 107.470 0.109 1 230 26 26 GLU H H 8.397 0.029 1 231 26 26 GLU HA H 4.452 0.029 1 232 26 26 GLU HB2 H 1.904 0.029 2 233 26 26 GLU HB3 H 2.192 0.029 2 234 26 26 GLU HG2 H 2.192 0.029 2 235 26 26 GLU HG3 H 2.192 0.029 2 236 26 26 GLU CA C 52.851 0.141 1 237 26 26 GLU CB C 27.412 0.141 1 238 26 26 GLU CG C 33.243 0.141 1 239 26 26 GLU N N 117.869 0.109 1 240 27 27 ILE H H 8.980 0.029 1 241 27 27 ILE HA H 3.206 0.029 1 242 27 27 ILE HB H 1.549 0.029 1 243 27 27 ILE HG12 H 1.589 0.029 2 244 27 27 ILE HG13 H 0.082 0.029 2 245 27 27 ILE HG2 H 0.367 0.029 1 246 27 27 ILE HD1 H 0.688 0.029 1 247 27 27 ILE CA C 61.133 0.141 1 248 27 27 ILE CB C 36.987 0.141 1 249 27 27 ILE CG1 C 25.826 0.141 1 250 27 27 ILE CG2 C 14.622 0.141 1 251 27 27 ILE CD1 C 12.213 0.141 1 252 27 27 ILE N N 129.460 0.109 1 253 28 28 ALA H H 9.208 0.029 1 254 28 28 ALA HA H 4.492 0.029 1 255 28 28 ALA HB H 1.092 0.029 1 256 28 28 ALA CA C 50.949 0.141 1 257 28 28 ALA CB C 17.101 0.141 1 258 28 28 ALA N N 131.875 0.109 1 259 29 29 THR H H 7.803 0.029 1 260 29 29 THR HA H 4.346 0.029 1 261 29 29 THR HB H 3.754 0.029 1 262 29 29 THR HG2 H 1.054 0.029 1 263 29 29 THR CA C 58.963 0.141 1 264 29 29 THR CB C 69.475 0.141 1 265 29 29 THR CG2 C 18.966 0.141 1 266 29 29 THR N N 112.070 0.109 1 267 30 30 LEU H H 8.388 0.029 1 268 30 30 LEU HA H 4.878 0.029 1 269 30 30 LEU HB2 H 1.632 0.029 2 270 30 30 LEU HB3 H 1.178 0.029 2 271 30 30 LEU HG H 1.519 0.029 1 272 30 30 LEU HD1 H 0.667 0.029 1 273 30 30 LEU HD2 H 0.631 0.029 1 274 30 30 LEU CA C 52.316 0.141 1 275 30 30 LEU CB C 42.195 0.141 1 276 30 30 LEU CG C 25.618 0.141 1 277 30 30 LEU CD1 C 22.513 0.141 1 278 30 30 LEU CD2 C 23.738 0.141 1 279 30 30 LEU N N 129.754 0.109 1 280 31 31 TYR H H 8.837 0.029 1 281 31 31 TYR HA H 5.108 0.029 1 282 31 31 TYR HB2 H 2.670 0.029 2 283 31 31 TYR HB3 H 2.914 0.029 2 284 31 31 TYR HD1 H 6.630 0.029 3 285 31 31 TYR HE1 H 6.473 0.029 3 286 31 31 TYR HE2 H 6.473 0.029 3 287 31 31 TYR CA C 52.174 0.141 1 288 31 31 TYR CB C 38.406 0.141 1 289 31 31 TYR CD1 C 131.194 0.141 3 290 31 31 TYR CE1 C 114.717 0.141 3 291 31 31 TYR CE2 C 114.717 0.141 3 292 31 31 TYR N N 124.642 0.109 1 293 32 32 VAL H H 8.684 0.029 1 294 32 32 VAL HA H 4.083 0.029 1 295 32 32 VAL HB H 1.871 0.029 1 296 32 32 VAL HG1 H 0.805 0.029 2 297 32 32 VAL HG2 H 0.864 0.029 2 298 32 32 VAL CA C 59.645 0.141 1 299 32 32 VAL CB C 32.016 0.141 1 300 32 32 VAL CG1 C 19.282 0.141 1 301 32 32 VAL CG2 C 19.591 0.141 1 302 32 32 VAL N N 121.165 0.109 1 303 33 33 GLN H H 9.633 0.029 1 304 33 33 GLN HA H 4.462 0.029 1 305 33 33 GLN HB2 H 2.010 0.029 2 306 33 33 GLN HB3 H 1.889 0.029 2 307 33 33 GLN HG2 H 2.369 0.029 2 308 33 33 GLN HG3 H 2.263 0.029 2 309 33 33 GLN HE21 H 6.796 0.029 1 310 33 33 GLN HE22 H 7.475 0.029 1 311 33 33 GLN CA C 54.266 0.141 1 312 33 33 GLN CB C 28.717 0.141 1 313 33 33 GLN CG C 31.805 0.141 1 314 33 33 GLN N N 126.911 0.109 1 315 33 33 GLN NE2 N 111.473 0.109 1 316 34 34 VAL H H 7.840 0.029 1 317 34 34 VAL HA H 4.313 0.029 1 318 34 34 VAL HB H 1.837 0.029 1 319 34 34 VAL HG1 H 0.805 0.029 2 320 34 34 VAL HG2 H 0.846 0.029 2 321 34 34 VAL CA C 59.270 0.141 1 322 34 34 VAL CB C 33.725 0.141 1 323 34 34 VAL CG1 C 19.366 0.141 1 324 34 34 VAL CG2 C 18.614 0.141 1 325 34 34 VAL N N 117.041 0.109 1 326 35 35 TYR H H 8.580 0.029 1 327 35 35 TYR HA H 5.415 0.029 1 328 35 35 TYR HB2 H 2.849 0.029 2 329 35 35 TYR HB3 H 2.671 0.029 2 330 35 35 TYR HD1 H 7.151 0.029 3 331 35 35 TYR HD2 H 7.151 0.029 3 332 35 35 TYR HE1 H 6.641 0.029 3 333 35 35 TYR HE2 H 6.641 0.029 3 334 35 35 TYR CA C 52.594 0.141 1 335 35 35 TYR CB C 38.583 0.141 1 336 35 35 TYR CD2 C 131.208 0.141 3 337 35 35 TYR CE2 C 115.435 0.141 3 338 35 35 TYR N N 128.263 0.109 1 339 36 36 GLU H H 8.118 0.029 1 340 36 36 GLU HA H 4.403 0.029 1 341 36 36 GLU HB2 H 1.719 0.029 2 342 36 36 GLU HB3 H 1.918 0.029 2 343 36 36 GLU HG2 H 2.052 0.029 2 344 36 36 GLU HG3 H 2.112 0.029 2 345 36 36 GLU CA C 51.421 0.141 1 346 36 36 GLU CB C 28.035 0.141 1 347 36 36 GLU CG C 33.103 0.141 1 348 36 36 GLU N N 129.574 0.109 1 349 37 37 SER H H 8.312 0.029 1 350 37 37 SER HA H 3.754 0.029 1 351 37 37 SER HB2 H 3.913 0.029 2 352 37 37 SER HB3 H 3.754 0.029 2 353 37 37 SER CA C 57.817 0.141 1 354 37 37 SER CB C 60.041 0.141 1 355 37 37 SER N N 121.805 0.109 1 356 38 38 SER H H 8.389 0.029 1 357 38 38 SER HA H 4.214 0.029 1 358 38 38 SER HB2 H 3.861 0.029 2 359 38 38 SER HB3 H 3.861 0.029 2 360 38 38 SER CA C 58.237 0.141 1 361 38 38 SER CB C 60.243 0.141 1 362 38 38 SER N N 116.337 0.109 1 363 39 39 LEU H H 6.905 0.029 1 364 39 39 LEU HA H 4.414 0.029 1 365 39 39 LEU HB2 H 1.577 0.029 2 366 39 39 LEU HB3 H 1.405 0.029 2 367 39 39 LEU HG H 1.468 0.029 1 368 39 39 LEU HD1 H 0.764 0.029 2 369 39 39 LEU HD2 H 0.749 0.029 2 370 39 39 LEU CA C 51.365 0.141 1 371 39 39 LEU CB C 40.504 0.141 1 372 39 39 LEU CG C 24.148 0.141 1 373 39 39 LEU CD1 C 22.752 0.141 2 374 39 39 LEU CD2 C 20.029 0.141 2 375 39 39 LEU N N 119.070 0.109 1 376 40 40 GLU H H 7.814 0.029 1 377 40 40 GLU HA H 3.781 0.029 1 378 40 40 GLU HB2 H 2.380 0.029 2 379 40 40 GLU HB3 H 2.186 0.029 2 380 40 40 GLU HG2 H 2.425 0.029 2 381 40 40 GLU HG3 H 2.380 0.029 2 382 40 40 GLU CA C 54.621 0.141 1 383 40 40 GLU CB C 26.307 0.141 1 384 40 40 GLU CG C 36.115 0.141 1 385 40 40 GLU N N 118.837 0.109 1 386 41 41 SER H H 7.452 0.029 1 387 41 41 SER HA H 5.730 0.029 1 388 41 41 SER HB2 H 3.579 0.029 2 389 41 41 SER HB3 H 3.803 0.029 2 390 41 41 SER CA C 52.696 0.141 1 391 41 41 SER CB C 63.820 0.141 1 392 41 41 SER N N 110.546 0.109 1 393 42 42 LEU H H 9.281 0.029 1 394 42 42 LEU HA H 5.384 0.029 1 395 42 42 LEU HB2 H 2.040 0.029 2 396 42 42 LEU HB3 H 1.590 0.029 2 397 42 42 LEU HG H 1.695 0.029 1 398 42 42 LEU HD1 H 0.770 0.029 2 399 42 42 LEU HD2 H 0.886 0.029 2 400 42 42 LEU CA C 51.231 0.141 1 401 42 42 LEU CB C 46.451 0.141 1 402 42 42 LEU CG C 25.056 0.141 1 403 42 42 LEU CD1 C 23.926 0.141 2 404 42 42 LEU CD2 C 23.130 0.141 2 405 42 42 LEU N N 124.649 0.109 1 406 43 43 VAL H H 8.849 0.029 1 407 43 43 VAL HA H 4.629 0.029 1 408 43 43 VAL HB H 1.852 0.029 1 409 43 43 VAL HG1 H 0.977 0.029 2 410 43 43 VAL HG2 H 0.977 0.029 2 411 43 43 VAL CA C 58.185 0.141 1 412 43 43 VAL CB C 33.136 0.141 1 413 43 43 VAL CG1 C 18.580 0.141 2 414 43 43 VAL CG2 C 18.580 0.141 2 415 43 43 VAL N N 125.093 0.109 1 416 44 44 GLY H H 7.156 0.029 1 417 44 44 GLY HA2 H 3.545 0.029 2 418 44 44 GLY HA3 H 4.053 0.029 2 419 44 44 GLY CA C 43.685 0.141 1 420 44 44 GLY N N 114.807 0.109 1 421 45 45 GLY H H 8.582 0.029 1 422 45 45 GLY HA2 H 3.533 0.029 2 423 45 45 GLY HA3 H 4.506 0.029 2 424 45 45 GLY CA C 43.268 0.141 1 425 45 45 GLY N N 117.443 0.109 1 426 46 46 VAL H H 8.875 0.029 1 427 46 46 VAL HA H 4.726 0.029 1 428 46 46 VAL HB H 1.129 0.029 1 429 46 46 VAL HG1 H -0.093 0.029 2 430 46 46 VAL HG2 H -0.184 0.029 2 431 46 46 VAL CA C 56.843 0.141 1 432 46 46 VAL CB C 33.568 0.141 1 433 46 46 VAL CG1 C 18.814 0.141 2 434 46 46 VAL CG2 C 17.856 0.141 2 435 46 46 VAL N N 117.075 0.109 1 436 47 47 ILE H H 8.765 0.029 1 437 47 47 ILE HA H 4.778 0.029 1 438 47 47 ILE HB H 1.479 0.029 1 439 47 47 ILE HG12 H 1.296 0.029 2 440 47 47 ILE HG13 H 0.286 0.029 2 441 47 47 ILE HG2 H 0.680 0.029 1 442 47 47 ILE HD1 H 0.594 0.029 1 443 47 47 ILE CB C 37.664 0.141 1 444 47 47 ILE CG1 C 25.232 0.141 1 445 47 47 ILE CG2 C 14.728 0.141 1 446 47 47 ILE CD1 C 10.904 0.141 1 447 47 47 ILE N N 125.899 0.109 1 448 48 48 PHE H H 9.269 0.029 1 449 48 48 PHE HA H 4.777 0.029 1 450 48 48 PHE HB2 H 3.091 0.029 2 451 48 48 PHE HB3 H 3.430 0.029 2 452 48 48 PHE HD1 H 6.938 0.029 3 453 48 48 PHE HD2 H 6.938 0.029 3 454 48 48 PHE HE1 H 6.884 0.029 3 455 48 48 PHE HE2 H 6.884 0.029 3 456 48 48 PHE HZ H 6.785 0.029 1 457 48 48 PHE CA C 56.162 0.141 1 458 48 48 PHE CB C 38.742 0.141 1 459 48 48 PHE CD1 C 128.007 0.141 3 460 48 48 PHE CD2 C 128.010 0.141 3 461 48 48 PHE CE1 C 128.750 0.141 3 462 48 48 PHE CE2 C 128.753 0.141 3 463 48 48 PHE CZ C 125.760 0.141 1 464 48 48 PHE N N 126.624 0.109 1 465 49 49 GLU H H 9.331 0.029 1 466 49 49 GLU HA H 4.021 0.029 1 467 49 49 GLU HB2 H 2.123 0.029 2 468 49 49 GLU HB3 H 1.915 0.029 2 469 49 49 GLU HG2 H 2.256 0.029 2 470 49 49 GLU HG3 H 2.116 0.029 2 471 49 49 GLU CA C 56.574 0.141 1 472 49 49 GLU CB C 26.939 0.141 1 473 49 49 GLU CG C 32.882 0.141 1 474 49 49 GLU N N 123.550 0.109 1 475 50 50 ASP H H 7.674 0.029 1 476 50 50 ASP HA H 4.443 0.029 1 477 50 50 ASP HB2 H 3.103 0.029 2 478 50 50 ASP HB3 H 2.561 0.029 2 479 50 50 ASP CA C 51.307 0.141 1 480 50 50 ASP CB C 38.062 0.141 1 481 50 50 ASP N N 113.383 0.109 1 482 51 51 GLY H H 7.884 0.029 1 483 51 51 GLY HA2 H 3.571 0.029 2 484 51 51 GLY HA3 H 4.502 0.029 2 485 51 51 GLY CA C 42.245 0.141 1 486 51 51 GLY N N 107.745 0.109 1 487 52 52 ARG H H 7.880 0.029 1 488 52 52 ARG HA H 4.292 0.029 1 489 52 52 ARG HB2 H 2.061 0.029 2 490 52 52 ARG HB3 H 1.617 0.029 2 491 52 52 ARG HG2 H 1.735 0.029 2 492 52 52 ARG HG3 H 1.685 0.029 2 493 52 52 ARG HD2 H 3.138 0.029 2 494 52 52 ARG HD3 H 3.258 0.029 2 495 52 52 ARG CA C 55.314 0.141 1 496 52 52 ARG CB C 29.759 0.141 1 497 52 52 ARG CG C 24.456 0.141 1 498 52 52 ARG CD C 41.278 0.141 1 499 52 52 ARG N N 120.713 0.109 1 500 53 53 HIS H H 8.961 0.029 1 501 53 53 HIS HA H 5.671 0.029 1 502 53 53 HIS HB2 H 3.343 0.029 2 503 53 53 HIS HB3 H 3.129 0.029 2 504 53 53 HIS HD2 H 7.353 0.029 1 505 53 53 HIS HE1 H 8.423 0.029 1 506 53 53 HIS CA C 50.579 0.141 1 507 53 53 HIS CB C 29.165 0.141 1 508 53 53 HIS CD2 C 117.936 0.141 1 509 53 53 HIS CE1 C 133.977 0.141 1 510 53 53 HIS N N 120.216 0.109 1 511 54 54 TYR H H 9.259 0.029 1 512 54 54 TYR HA H 5.574 0.029 1 513 54 54 TYR HB2 H 2.589 0.029 2 514 54 54 TYR HB3 H 3.069 0.029 2 515 54 54 TYR HD1 H 6.955 0.029 3 516 54 54 TYR HD2 H 6.955 0.029 3 517 54 54 TYR HE1 H 6.736 0.029 3 518 54 54 TYR HE2 H 6.736 0.029 3 519 54 54 TYR CA C 53.397 0.141 1 520 54 54 TYR CB C 39.788 0.141 1 521 54 54 TYR CD1 C 129.970 0.141 3 522 54 54 TYR CD2 C 129.970 0.141 3 523 54 54 TYR CE1 C 115.787 0.141 3 524 54 54 TYR CE2 C 115.788 0.141 3 525 54 54 TYR N N 121.480 0.109 1 526 55 55 THR H H 9.242 0.029 1 527 55 55 THR HA H 5.013 0.029 1 528 55 55 THR HB H 4.344 0.029 1 529 55 55 THR HG2 H 1.142 0.029 1 530 55 55 THR CA C 57.994 0.141 1 531 55 55 THR CB C 67.733 0.141 1 532 55 55 THR CG2 C 19.383 0.141 1 533 55 55 THR N N 113.818 0.109 1 534 56 56 PHE HA H 5.987 0.029 1 535 56 56 PHE HB2 H 3.427 0.029 2 536 56 56 PHE HB3 H 2.857 0.029 2 537 56 56 PHE HD1 H 6.628 0.029 3 538 56 56 PHE HD2 H 6.628 0.029 3 539 56 56 PHE HE1 H 6.100 0.029 3 540 56 56 PHE HE2 H 6.100 0.029 3 541 56 56 PHE HZ H 7.151 0.029 1 542 56 56 PHE CA C 53.946 0.141 1 543 56 56 PHE CB C 42.416 0.141 1 544 56 56 PHE CD2 C 126.087 0.141 3 545 56 56 PHE CE1 C 127.894 0.141 3 546 56 56 PHE CZ C 127.158 0.141 1 547 57 57 VAL H H 9.076 0.029 1 548 57 57 VAL HA H 4.683 0.029 1 549 57 57 VAL HB H 1.971 0.029 1 550 57 57 VAL HG1 H 0.952 0.029 2 551 57 57 VAL HG2 H 0.868 0.029 2 552 57 57 VAL CA C 59.696 0.141 1 553 57 57 VAL CB C 33.227 0.141 1 554 57 57 VAL CG1 C 18.967 0.141 2 555 57 57 VAL CG2 C 18.357 0.141 2 556 57 57 VAL N N 120.407 0.109 1 557 58 58 TYR H H 9.821 0.029 1 558 58 58 TYR HA H 5.504 0.029 1 559 58 58 TYR HB2 H 3.246 0.029 2 560 58 58 TYR HB3 H 2.529 0.029 2 561 58 58 TYR HD1 H 6.788 0.029 3 562 58 58 TYR HD2 H 6.788 0.029 3 563 58 58 TYR HE1 H 6.551 0.029 3 564 58 58 TYR HE2 H 6.551 0.029 3 565 58 58 TYR CA C 53.883 0.141 1 566 58 58 TYR CB C 38.558 0.141 1 567 58 58 TYR CD1 C 129.950 0.141 3 568 58 58 TYR CD2 C 129.949 0.141 3 569 58 58 TYR CE1 C 115.170 0.141 3 570 58 58 TYR CE2 C 115.175 0.141 3 571 58 58 TYR N N 131.325 0.109 1 572 59 59 GLU H H 8.182 0.029 1 573 59 59 GLU HA H 4.519 0.029 1 574 59 59 GLU HB2 H 1.915 0.029 2 575 59 59 GLU HB3 H 1.883 0.029 2 576 59 59 GLU HG2 H 2.063 0.029 2 577 59 59 GLU HG3 H 2.163 0.029 2 578 59 59 GLU CA C 52.718 0.141 1 579 59 59 GLU CB C 29.084 0.141 1 580 59 59 GLU CG C 32.416 0.141 1 581 59 59 GLU N N 123.904 0.109 1 582 60 60 ASN H H 9.566 0.029 1 583 60 60 ASN HA H 4.247 0.029 1 584 60 60 ASN HB2 H 2.828 0.029 2 585 60 60 ASN HB3 H 2.674 0.029 2 586 60 60 ASN HD21 H 6.794 0.029 1 587 60 60 ASN HD22 H 7.640 0.029 1 588 60 60 ASN CA C 51.876 0.141 1 589 60 60 ASN CB C 34.949 0.141 1 590 60 60 ASN N N 123.227 0.109 1 591 60 60 ASN ND2 N 114.088 0.109 1 592 61 61 GLU H H 8.387 0.029 1 593 61 61 GLU HA H 3.500 0.029 1 594 61 61 GLU HB2 H 2.182 0.029 2 595 61 61 GLU HB3 H 2.123 0.029 2 596 61 61 GLU HG2 H 2.116 0.029 2 597 61 61 GLU HG3 H 2.191 0.029 2 598 61 61 GLU CA C 54.765 0.141 1 599 61 61 GLU CB C 25.167 0.141 1 600 61 61 GLU CG C 34.770 0.141 1 601 61 61 GLU N N 107.647 0.109 1 602 62 62 ASP H H 7.314 0.029 1 603 62 62 ASP HA H 4.724 0.029 1 604 62 62 ASP HB2 H 2.382 0.029 2 605 62 62 ASP HB3 H 2.521 0.029 2 606 62 62 ASP CB C 41.251 0.141 1 607 62 62 ASP N N 119.350 0.109 1 608 63 63 LEU H H 8.226 0.029 1 609 63 63 LEU HA H 5.037 0.029 1 610 63 63 LEU HB2 H 1.707 0.029 2 611 63 63 LEU HB3 H 1.030 0.029 2 612 63 63 LEU HD1 H 0.823 0.029 2 613 63 63 LEU HD2 H 0.181 0.029 2 614 63 63 LEU CA C 51.075 0.141 1 615 63 63 LEU CB C 42.312 0.141 1 616 63 63 LEU CG C 25.296 0.141 1 617 63 63 LEU CD1 C 22.528 0.141 2 618 63 63 LEU CD2 C 23.573 0.141 2 619 63 63 LEU N N 123.998 0.109 1 620 64 64 VAL H H 8.915 0.029 1 621 64 64 VAL HA H 4.361 0.029 1 622 64 64 VAL HB H 2.026 0.029 1 623 64 64 VAL HG1 H 0.873 0.029 2 624 64 64 VAL HG2 H 0.873 0.029 2 625 64 64 VAL CA C 58.470 0.141 1 626 64 64 VAL CB C 31.939 0.141 1 627 64 64 VAL CG1 C 18.466 0.141 2 628 64 64 VAL CG2 C 18.466 0.141 2 629 64 64 VAL N N 127.167 0.109 1 630 65 65 TYR H H 8.207 0.029 1 631 65 65 TYR HA H 5.893 0.029 1 632 65 65 TYR HB2 H 3.075 0.029 2 633 65 65 TYR HB3 H 3.351 0.029 2 634 65 65 TYR HD1 H 6.665 0.029 3 635 65 65 TYR HD2 H 6.665 0.029 3 636 65 65 TYR HE1 H 6.577 0.029 3 637 65 65 TYR HE2 H 6.577 0.029 3 638 65 65 TYR CA C 53.115 0.141 1 639 65 65 TYR CB C 39.948 0.141 1 640 65 65 TYR CD1 C 131.072 0.141 3 641 65 65 TYR CD2 C 131.072 0.141 3 642 65 65 TYR CE1 C 115.370 0.141 3 643 65 65 TYR CE2 C 115.373 0.141 3 644 65 65 TYR N N 121.421 0.109 1 645 66 66 GLU H H 8.875 0.029 1 646 66 66 GLU HA H 4.793 0.029 1 647 66 66 GLU HB2 H 1.890 0.029 2 648 66 66 GLU HB3 H 2.053 0.029 2 649 66 66 GLU HG2 H 2.189 0.029 2 650 66 66 GLU HG3 H 2.189 0.029 2 651 66 66 GLU CB C 30.949 0.141 1 652 66 66 GLU CG C 32.628 0.141 1 653 66 66 GLU N N 117.842 0.109 1 654 67 67 GLU H H 9.033 0.029 1 655 67 67 GLU HA H 4.084 0.029 1 656 67 67 GLU HB2 H 1.847 0.029 2 657 67 67 GLU HB3 H 1.774 0.029 2 658 67 67 GLU HG2 H 1.931 0.029 2 659 67 67 GLU HG3 H 2.051 0.029 2 660 67 67 GLU CA C 54.157 0.141 1 661 67 67 GLU CB C 27.697 0.141 1 662 67 67 GLU CG C 33.723 0.141 1 663 67 67 GLU N N 125.220 0.109 1 664 68 68 GLU H H 8.546 0.029 1 665 68 68 GLU HA H 4.358 0.029 1 666 68 68 GLU HB2 H 1.821 0.029 2 667 68 68 GLU HB3 H 1.643 0.029 2 668 68 68 GLU HG2 H 2.037 0.029 2 669 68 68 GLU HG3 H 1.964 0.029 2 670 68 68 GLU CA C 53.193 0.141 1 671 68 68 GLU CB C 28.405 0.141 1 672 68 68 GLU CG C 33.556 0.141 1 673 68 68 GLU N N 127.058 0.109 1 674 69 69 VAL H H 8.422 0.029 1 675 69 69 VAL HA H 4.046 0.029 1 676 69 69 VAL HB H 1.974 0.029 1 677 69 69 VAL HG2 H 0.843 0.029 1 678 69 69 VAL CA C 59.775 0.141 1 679 69 69 VAL CB C 30.174 0.141 1 680 69 69 VAL CG2 C 18.010 0.141 1 681 69 69 VAL N N 125.782 0.109 1 682 70 70 LEU H H 7.956 0.029 1 683 70 70 LEU HA H 4.128 0.029 1 684 70 70 LEU HB2 H 1.461 0.029 2 685 70 70 LEU HB3 H 1.461 0.029 2 686 70 70 LEU HG H 1.450 0.029 1 687 70 70 LEU HD1 H 0.690 0.029 2 688 70 70 LEU HD2 H 0.715 0.029 2 689 70 70 LEU CA C 53.892 0.141 1 690 70 70 LEU CB C 40.926 0.141 1 691 70 70 LEU CG C 24.827 0.141 1 692 70 70 LEU CD1 C 20.942 0.141 2 693 70 70 LEU CD2 C 22.588 0.141 2 694 70 70 LEU N N 132.607 0.109 1 stop_ save_