data_17105 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the N-terminal Domain of NP_954075.1 ; _BMRB_accession_number 17105 _BMRB_flat_file_name bmr17105.str _Entry_type original _Submission_date 2010-08-05 _Accession_date 2010-08-05 _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 Susac Lukas . . 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" 614 "13C chemical shifts" 353 "15N chemical shifts" 113 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-08-18 original author . stop_ _Original_release_date 2010-08-18 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'NMR structure of the protein NP_954075.1 from Geobacter sulfurreducens' _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 Susac Lukas . . 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 NP_954075.1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label NP_954075.1 $NP_954075.1 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_NP_954075.1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common NP_954075.1 _Molecular_mass 12045.543 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GMSADGSEYGRYFEQLQKVN LTVRLGDTGSFDGTAAITSL KGSLAWLELFGAEQPPPNTL SEGAEVSVSVWTGGALCRCD GRVETLRDDRQFAIRLVGRV RELQRREYF ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 MET 3 SER 4 ALA 5 ASP 6 GLY 7 SER 8 GLU 9 TYR 10 GLY 11 ARG 12 TYR 13 PHE 14 GLU 15 GLN 16 LEU 17 GLN 18 LYS 19 VAL 20 ASN 21 LEU 22 THR 23 VAL 24 ARG 25 LEU 26 GLY 27 ASP 28 THR 29 GLY 30 SER 31 PHE 32 ASP 33 GLY 34 THR 35 ALA 36 ALA 37 ILE 38 THR 39 SER 40 LEU 41 LYS 42 GLY 43 SER 44 LEU 45 ALA 46 TRP 47 LEU 48 GLU 49 LEU 50 PHE 51 GLY 52 ALA 53 GLU 54 GLN 55 PRO 56 PRO 57 PRO 58 ASN 59 THR 60 LEU 61 SER 62 GLU 63 GLY 64 ALA 65 GLU 66 VAL 67 SER 68 VAL 69 SER 70 VAL 71 TRP 72 THR 73 GLY 74 GLY 75 ALA 76 LEU 77 CYS 78 ARG 79 CYS 80 ASP 81 GLY 82 ARG 83 VAL 84 GLU 85 THR 86 LEU 87 ARG 88 ASP 89 ASP 90 ARG 91 GLN 92 PHE 93 ALA 94 ILE 95 ARG 96 LEU 97 VAL 98 GLY 99 ARG 100 VAL 101 ARG 102 GLU 103 LEU 104 GLN 105 ARG 106 ARG 107 GLU 108 TYR 109 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-04-24 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 2L1T "Solution Structure Of The N-Terminal Domain Of Np_954075.1" 100.00 109 100.00 100.00 7.75e-72 GB AAR36425 "PilZ domain protein [Geobacter sulfurreducens PCA]" 99.08 267 100.00 100.00 1.65e-69 GB ADI85785 "PilZ domain protein [Geobacter sulfurreducens KN400]" 99.08 267 100.00 100.00 1.48e-69 GB AJY69279 "pilus assembly protein PilZ [Geobacter sulfurreducens]" 99.08 267 100.00 100.00 1.48e-69 REF NP_954075 "PilZ domain-containing protein [Geobacter sulfurreducens PCA]" 99.08 267 100.00 100.00 1.65e-69 REF WP_010943660 "pilus protein PilZ [Geobacter sulfurreducens]" 99.08 267 100.00 100.00 1.65e-69 REF WP_014552065 "pilus protein PilZ [Geobacter sulfurreducens]" 99.08 267 100.00 100.00 1.48e-69 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $NP_954075.1 d-proteobacteria 35554 bacteria . Geobacter sulfurreducens 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 $NP_954075.1 '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 $NP_954075.1 0.9 mM '[U-95% 13C; U-95% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 4.5 mM 'natural abundance' H2O 95 % 'natural abundance' H2O 5 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_CARA _Saveframe_category software _Name CARA _Version . loop_ _Vendor _Address _Electronic_address 'Keller and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' 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_ 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_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 'Hermann and Wuthrich' . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' '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 . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_1H-15N_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(ali)_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (ali)' _Sample_label $sample_1 save_ save_4D_APSY-HACANH_3 _Saveframe_category NMR_applied_experiment _Experiment_name '4D APSY-HACANH' _Sample_label $sample_1 save_ save_5D_APSY-HACA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-HACA(CO)NH' _Sample_label $sample_1 save_ save_5D_APSY-CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '5D APSY-CBCA(CO)NH' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_(aro)_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY (aro)' _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' 0.075 . M pH 7.0 . 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 _Correction_value DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 . DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 0.1043 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_ _Software_label $CARA $UNIO stop_ loop_ _Experiment_label '3D 1H-15N NOESY' '3D 1H-13C NOESY (ali)' '4D APSY-HACANH' '5D APSY-HACA(CO)NH' '5D APSY-CBCA(CO)NH' '2D 1H-15N HSQC' '3D 1H-13C NOESY (aro)' 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 NP_954075.1 _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 MET HG2 H 2.519 0.003 2 2 2 2 MET HG3 H 2.486 0.003 2 3 2 2 MET CE C 16.895 0.16 1 4 2 2 MET CG C 31.863 0.16 1 5 3 3 SER HA H 4.380 0.003 1 6 3 3 SER HB2 H 3.809 0.003 2 7 3 3 SER HB3 H 3.809 0.003 2 8 3 3 SER CA C 58.339 0.16 1 9 3 3 SER CB C 63.934 0.16 1 10 4 4 ALA H H 8.473 0.003 1 11 4 4 ALA HA H 4.296 0.003 1 12 4 4 ALA HB H 1.319 0.003 1 13 4 4 ALA CA C 52.645 0.16 1 14 4 4 ALA CB C 19.067 0.16 1 15 4 4 ALA N N 126.381 0.13 1 16 5 5 ASP H H 8.222 0.003 1 17 5 5 ASP HA H 4.510 0.003 1 18 5 5 ASP HB2 H 2.688 0.003 2 19 5 5 ASP HB3 H 2.610 0.003 2 20 5 5 ASP CA C 54.378 0.16 1 21 5 5 ASP CB C 41.305 0.16 1 22 5 5 ASP N N 119.180 0.13 1 23 6 6 GLY H H 8.370 0.003 1 24 6 6 GLY HA2 H 3.934 0.003 2 25 6 6 GLY HA3 H 3.883 0.003 2 26 6 6 GLY CA C 45.916 0.16 1 27 6 6 GLY N N 109.634 0.13 1 28 7 7 SER H H 8.105 0.003 1 29 7 7 SER HA H 4.243 0.003 1 30 7 7 SER HB2 H 3.769 0.003 2 31 7 7 SER HB3 H 3.769 0.003 2 32 7 7 SER CA C 59.237 0.16 1 33 7 7 SER CB C 63.832 0.16 1 34 7 7 SER N N 115.650 0.13 1 35 8 8 GLU H H 8.594 0.003 1 36 8 8 GLU HA H 4.111 0.003 1 37 8 8 GLU HB2 H 1.845 0.003 2 38 8 8 GLU HB3 H 1.748 0.003 2 39 8 8 GLU HG2 H 1.994 0.003 2 40 8 8 GLU HG3 H 1.994 0.003 2 41 8 8 GLU CA C 57.220 0.16 1 42 8 8 GLU CB C 29.224 0.16 1 43 8 8 GLU CG C 35.846 0.16 1 44 8 8 GLU N N 122.639 0.13 1 45 9 9 TYR H H 7.210 0.003 1 46 9 9 TYR HA H 4.352 0.003 1 47 9 9 TYR HB2 H 2.848 0.003 2 48 9 9 TYR HB3 H 3.216 0.003 2 49 9 9 TYR HD1 H 6.938 0.003 3 50 9 9 TYR HD2 H 6.938 0.003 3 51 9 9 TYR HE1 H 6.814 0.003 3 52 9 9 TYR HE2 H 6.814 0.003 3 53 9 9 TYR CA C 61.239 0.16 1 54 9 9 TYR CB C 37.973 0.16 1 55 9 9 TYR CD1 C 132.035 0.16 3 56 9 9 TYR CD2 C 132.035 0.16 3 57 9 9 TYR CE1 C 119.191 0.16 3 58 9 9 TYR CE2 C 119.191 0.16 3 59 9 9 TYR N N 118.053 0.13 1 60 10 10 GLY H H 8.350 0.003 1 61 10 10 GLY HA2 H 3.816 0.003 2 62 10 10 GLY HA3 H 4.377 0.003 2 63 10 10 GLY CA C 46.117 0.16 1 64 10 10 GLY N N 106.445 0.13 1 65 11 11 ARG H H 7.461 0.003 1 66 11 11 ARG HA H 3.978 0.003 1 67 11 11 ARG HB2 H 1.463 0.003 2 68 11 11 ARG HB3 H 1.290 0.003 2 69 11 11 ARG HD2 H 2.893 0.003 2 70 11 11 ARG HD3 H 2.893 0.003 2 71 11 11 ARG HG2 H 1.264 0.003 2 72 11 11 ARG HG3 H 1.116 0.003 2 73 11 11 ARG CA C 57.083 0.16 1 74 11 11 ARG CB C 29.962 0.16 1 75 11 11 ARG CD C 43.332 0.16 1 76 11 11 ARG CG C 27.163 0.16 1 77 11 11 ARG N N 117.325 0.13 1 78 12 12 TYR H H 7.295 0.003 1 79 12 12 TYR HA H 4.117 0.003 1 80 12 12 TYR HB2 H 2.087 0.003 2 81 12 12 TYR HB3 H 2.012 0.003 2 82 12 12 TYR HD1 H 6.923 0.003 3 83 12 12 TYR HD2 H 6.923 0.003 3 84 12 12 TYR HE1 H 6.643 0.003 3 85 12 12 TYR HE2 H 6.643 0.003 3 86 12 12 TYR CA C 59.150 0.16 1 87 12 12 TYR CB C 41.119 0.16 1 88 12 12 TYR CD1 C 133.966 0.16 3 89 12 12 TYR CD2 C 133.966 0.16 3 90 12 12 TYR CE1 C 118.015 0.16 3 91 12 12 TYR CE2 C 118.015 0.16 3 92 12 12 TYR N N 115.320 0.13 1 93 13 13 PHE H H 7.787 0.003 1 94 13 13 PHE HA H 5.624 0.003 1 95 13 13 PHE HB2 H 2.526 0.003 2 96 13 13 PHE HB3 H 2.838 0.003 2 97 13 13 PHE HD1 H 7.237 0.003 3 98 13 13 PHE HD2 H 7.237 0.003 3 99 13 13 PHE HE1 H 6.848 0.003 3 100 13 13 PHE HE2 H 6.848 0.003 3 101 13 13 PHE HZ H 6.690 0.003 1 102 13 13 PHE CA C 55.588 0.16 1 103 13 13 PHE CB C 41.324 0.16 1 104 13 13 PHE CD1 C 132.056 0.16 3 105 13 13 PHE CE1 C 130.121 0.16 3 106 13 13 PHE CZ C 128.153 0.16 1 107 13 13 PHE N N 116.588 0.13 1 108 14 14 GLU H H 7.765 0.003 1 109 14 14 GLU HA H 4.466 0.003 1 110 14 14 GLU HB2 H 1.815 0.003 2 111 14 14 GLU HB3 H 1.963 0.003 2 112 14 14 GLU HG2 H 2.130 0.003 2 113 14 14 GLU HG3 H 2.130 0.003 2 114 14 14 GLU CA C 54.324 0.16 1 115 14 14 GLU CB C 33.505 0.16 1 116 14 14 GLU CG C 37.300 0.16 1 117 14 14 GLU N N 115.889 0.13 1 118 15 15 GLN H H 8.551 0.003 1 119 15 15 GLN HA H 3.668 0.003 1 120 15 15 GLN HB2 H 1.967 0.003 2 121 15 15 GLN HB3 H 1.967 0.003 2 122 15 15 GLN HE21 H 7.481 0.003 2 123 15 15 GLN HE22 H 6.831 0.003 2 124 15 15 GLN HG2 H 2.264 0.003 2 125 15 15 GLN HG3 H 2.264 0.003 2 126 15 15 GLN CA C 58.281 0.16 1 127 15 15 GLN CB C 28.298 0.16 1 128 15 15 GLN CG C 34.161 0.16 1 129 15 15 GLN N N 119.738 0.13 1 130 15 15 GLN NE2 N 111.789 0.13 1 131 16 16 LEU H H 9.207 0.003 1 132 16 16 LEU HA H 3.780 0.003 1 133 16 16 LEU HB2 H 1.591 0.003 2 134 16 16 LEU HB3 H 2.239 0.003 2 135 16 16 LEU HD1 H 0.863 0.003 2 136 16 16 LEU HD2 H 0.851 0.003 2 137 16 16 LEU HG H 1.429 0.003 1 138 16 16 LEU CA C 57.562 0.16 1 139 16 16 LEU CB C 39.149 0.16 1 140 16 16 LEU CD1 C 25.179 0.16 2 141 16 16 LEU CD2 C 22.357 0.16 2 142 16 16 LEU CG C 27.705 0.16 1 143 16 16 LEU N N 118.312 0.13 1 144 17 17 GLN H H 7.721 0.003 1 145 17 17 GLN HA H 4.184 0.003 1 146 17 17 GLN HB2 H 2.299 0.003 2 147 17 17 GLN HB3 H 2.120 0.003 2 148 17 17 GLN HE21 H 6.806 0.003 2 149 17 17 GLN HE22 H 7.373 0.003 2 150 17 17 GLN HG2 H 2.341 0.003 2 151 17 17 GLN HG3 H 2.430 0.003 2 152 17 17 GLN CA C 56.602 0.16 1 153 17 17 GLN CB C 31.700 0.16 1 154 17 17 GLN CG C 34.143 0.16 1 155 17 17 GLN N N 121.470 0.13 1 156 17 17 GLN NE2 N 109.103 0.13 1 157 18 18 LYS H H 8.289 0.003 1 158 18 18 LYS HA H 5.098 0.003 1 159 18 18 LYS HB2 H 1.779 0.003 2 160 18 18 LYS HB3 H 1.695 0.003 2 161 18 18 LYS HD2 H 1.436 0.003 2 162 18 18 LYS HD3 H 1.436 0.003 2 163 18 18 LYS HE2 H 2.551 0.003 2 164 18 18 LYS HE3 H 2.512 0.003 2 165 18 18 LYS HG2 H 1.437 0.003 2 166 18 18 LYS HG3 H 1.190 0.003 2 167 18 18 LYS CA C 55.562 0.16 1 168 18 18 LYS CB C 33.039 0.16 1 169 18 18 LYS CD C 29.066 0.16 1 170 18 18 LYS CE C 41.864 0.16 1 171 18 18 LYS CG C 25.447 0.16 1 172 18 18 LYS N N 122.844 0.13 1 173 19 19 VAL H H 9.359 0.003 1 174 19 19 VAL HA H 4.947 0.003 1 175 19 19 VAL HB H 2.184 0.003 1 176 19 19 VAL HG1 H 0.821 0.003 2 177 19 19 VAL HG2 H 0.565 0.003 2 178 19 19 VAL CA C 58.612 0.16 1 179 19 19 VAL CB C 34.671 0.16 1 180 19 19 VAL CG1 C 21.820 0.16 2 181 19 19 VAL CG2 C 18.437 0.16 2 182 19 19 VAL N N 116.052 0.13 1 183 20 20 ASN H H 8.896 0.003 1 184 20 20 ASN HA H 5.149 0.003 1 185 20 20 ASN HB2 H 2.689 0.003 2 186 20 20 ASN HB3 H 2.742 0.003 2 187 20 20 ASN HD21 H 6.964 0.003 2 188 20 20 ASN HD22 H 7.228 0.003 2 189 20 20 ASN CA C 53.020 0.16 1 190 20 20 ASN CB C 39.753 0.16 1 191 20 20 ASN N N 119.601 0.13 1 192 20 20 ASN ND2 N 112.688 0.13 1 193 21 21 LEU H H 8.794 0.003 1 194 21 21 LEU HA H 5.148 0.003 1 195 21 21 LEU HB2 H 1.110 0.003 2 196 21 21 LEU HB3 H 1.464 0.003 2 197 21 21 LEU HD1 H 0.692 0.003 2 198 21 21 LEU HD2 H 0.545 0.003 2 199 21 21 LEU HG H 0.738 0.003 1 200 21 21 LEU CA C 53.405 0.16 1 201 21 21 LEU CB C 46.333 0.16 1 202 21 21 LEU CD1 C 24.591 0.16 2 203 21 21 LEU CD2 C 22.391 0.16 2 204 21 21 LEU CG C 26.929 0.16 1 205 21 21 LEU N N 125.980 0.13 1 206 22 22 THR H H 8.727 0.003 1 207 22 22 THR HA H 5.424 0.003 1 208 22 22 THR HB H 3.717 0.003 1 209 22 22 THR HG2 H 1.055 0.003 1 210 22 22 THR CA C 61.038 0.16 1 211 22 22 THR CB C 71.215 0.16 1 212 22 22 THR CG2 C 21.580 0.16 1 213 22 22 THR N N 121.593 0.13 1 214 23 23 VAL H H 9.341 0.003 1 215 23 23 VAL HA H 4.557 0.003 1 216 23 23 VAL HB H 1.887 0.003 1 217 23 23 VAL HG1 H 0.692 0.003 2 218 23 23 VAL HG2 H 0.770 0.003 2 219 23 23 VAL CA C 60.417 0.16 1 220 23 23 VAL CB C 34.818 0.16 1 221 23 23 VAL CG1 C 22.306 0.16 2 222 23 23 VAL CG2 C 20.739 0.16 2 223 23 23 VAL N N 125.649 0.13 1 224 24 24 ARG H H 8.574 0.003 1 225 24 24 ARG HA H 4.250 0.003 1 226 24 24 ARG HB2 H 1.720 0.003 2 227 24 24 ARG HB3 H 1.882 0.003 2 228 24 24 ARG HD2 H 3.084 0.003 2 229 24 24 ARG HD3 H 3.084 0.003 2 230 24 24 ARG HG2 H 1.587 0.003 2 231 24 24 ARG HG3 H 1.535 0.003 2 232 24 24 ARG CA C 56.883 0.16 1 233 24 24 ARG CB C 30.497 0.16 1 234 24 24 ARG CD C 43.169 0.16 1 235 24 24 ARG CG C 27.267 0.16 1 236 24 24 ARG N N 127.633 0.13 1 237 25 25 LEU H H 7.989 0.003 1 238 25 25 LEU HA H 4.483 0.003 1 239 25 25 LEU HB2 H 1.393 0.003 2 240 25 25 LEU HB3 H 1.294 0.003 2 241 25 25 LEU HD1 H 0.739 0.003 2 242 25 25 LEU HD2 H 0.624 0.003 2 243 25 25 LEU HG H 1.418 0.003 1 244 25 25 LEU CA C 53.112 0.16 1 245 25 25 LEU CB C 41.422 0.16 1 246 25 25 LEU CD1 C 25.938 0.16 2 247 25 25 LEU CD2 C 23.079 0.16 2 248 25 25 LEU CG C 26.427 0.16 1 249 25 25 LEU N N 125.950 0.13 1 250 26 26 GLY H H 8.082 0.003 1 251 26 26 GLY HA2 H 3.692 0.003 2 252 26 26 GLY HA3 H 3.956 0.003 2 253 26 26 GLY CA C 45.956 0.16 1 254 26 26 GLY N N 110.290 0.13 1 255 27 27 ASP H H 8.652 0.003 1 256 27 27 ASP HA H 4.521 0.003 1 257 27 27 ASP HB2 H 2.605 0.003 2 258 27 27 ASP HB3 H 2.682 0.003 2 259 27 27 ASP CA C 55.599 0.16 1 260 27 27 ASP CB C 41.021 0.16 1 261 27 27 ASP N N 122.702 0.13 1 262 28 28 THR H H 8.026 0.003 1 263 28 28 THR HA H 4.342 0.003 1 264 28 28 THR HB H 4.271 0.003 1 265 28 28 THR HG2 H 1.092 0.003 1 266 28 28 THR CA C 62.205 0.16 1 267 28 28 THR CB C 70.139 0.16 1 268 28 28 THR CG2 C 21.511 0.16 1 269 28 28 THR N N 109.054 0.13 1 270 29 29 GLY H H 7.686 0.003 1 271 29 29 GLY HA2 H 4.095 0.003 2 272 29 29 GLY HA3 H 4.095 0.003 2 273 29 29 GLY CA C 45.024 0.16 1 274 29 29 GLY N N 109.776 0.13 1 275 30 30 SER H H 8.441 0.003 1 276 30 30 SER HA H 5.058 0.003 1 277 30 30 SER HB2 H 3.638 0.003 2 278 30 30 SER HB3 H 3.538 0.003 2 279 30 30 SER CA C 57.878 0.16 1 280 30 30 SER CB C 65.478 0.16 1 281 30 30 SER N N 115.054 0.13 1 282 31 31 PHE H H 8.846 0.003 1 283 31 31 PHE HA H 4.784 0.003 1 284 31 31 PHE HB2 H 3.031 0.003 2 285 31 31 PHE HB3 H 2.578 0.003 2 286 31 31 PHE HD1 H 7.018 0.003 3 287 31 31 PHE HD2 H 7.018 0.003 3 288 31 31 PHE HE1 H 6.975 0.003 3 289 31 31 PHE HE2 H 6.975 0.003 3 290 31 31 PHE CA C 56.744 0.16 1 291 31 31 PHE CB C 42.354 0.16 1 292 31 31 PHE CD1 C 131.745 0.16 3 293 31 31 PHE CE2 C 131.286 0.16 3 294 31 31 PHE N N 122.939 0.13 1 295 32 32 ASP H H 7.672 0.003 1 296 32 32 ASP HA H 5.329 0.003 1 297 32 32 ASP HB2 H 2.345 0.003 2 298 32 32 ASP HB3 H 2.166 0.003 2 299 32 32 ASP CA C 52.339 0.16 1 300 32 32 ASP CB C 43.394 0.16 1 301 32 32 ASP N N 127.591 0.13 1 302 33 33 GLY H H 8.548 0.003 1 303 33 33 GLY HA2 H 3.586 0.003 2 304 33 33 GLY HA3 H 4.335 0.003 2 305 33 33 GLY CA C 44.843 0.16 1 306 33 33 GLY N N 108.141 0.13 1 307 34 34 THR H H 8.796 0.003 1 308 34 34 THR HA H 5.160 0.003 1 309 34 34 THR HB H 3.933 0.003 1 310 34 34 THR HG2 H 1.132 0.003 1 311 34 34 THR CA C 60.881 0.16 1 312 34 34 THR CB C 71.475 0.16 1 313 34 34 THR CG2 C 21.840 0.16 1 314 34 34 THR N N 115.774 0.13 1 315 35 35 ALA H H 8.969 0.003 1 316 35 35 ALA HA H 5.173 0.003 1 317 35 35 ALA HB H 1.113 0.003 1 318 35 35 ALA CA C 50.307 0.16 1 319 35 35 ALA CB C 24.783 0.16 1 320 35 35 ALA N N 124.464 0.13 1 321 36 36 ALA H H 8.813 0.003 1 322 36 36 ALA HA H 5.373 0.003 1 323 36 36 ALA HB H 1.197 0.003 1 324 36 36 ALA CA C 50.041 0.16 1 325 36 36 ALA CB C 21.264 0.16 1 326 36 36 ALA N N 121.716 0.13 1 327 37 37 ILE H H 8.325 0.003 1 328 37 37 ILE HA H 4.467 0.003 1 329 37 37 ILE HB H 2.128 0.003 1 330 37 37 ILE HD1 H 0.788 0.003 1 331 37 37 ILE HG12 H 1.693 0.003 2 332 37 37 ILE HG13 H 0.729 0.003 2 333 37 37 ILE HG2 H 0.691 0.003 1 334 37 37 ILE CA C 61.119 0.16 1 335 37 37 ILE CB C 37.486 0.16 1 336 37 37 ILE CD1 C 12.826 0.16 1 337 37 37 ILE CG1 C 27.545 0.16 1 338 37 37 ILE CG2 C 18.001 0.16 1 339 37 37 ILE N N 120.209 0.13 1 340 38 38 THR H H 9.420 0.003 1 341 38 38 THR HA H 4.238 0.003 1 342 38 38 THR HB H 4.089 0.003 1 343 38 38 THR HG2 H 1.109 0.003 1 344 38 38 THR CA C 63.434 0.16 1 345 38 38 THR CB C 68.759 0.16 1 346 38 38 THR CG2 C 22.388 0.16 1 347 38 38 THR N N 124.301 0.13 1 348 39 39 SER H H 7.484 0.003 1 349 39 39 SER HA H 4.418 0.003 1 350 39 39 SER HB2 H 3.795 0.003 2 351 39 39 SER HB3 H 3.795 0.003 2 352 39 39 SER CA C 58.305 0.16 1 353 39 39 SER CB C 64.604 0.16 1 354 39 39 SER N N 113.739 0.13 1 355 40 40 LEU H H 8.791 0.003 1 356 40 40 LEU HA H 5.037 0.003 1 357 40 40 LEU HB2 H 1.722 0.003 2 358 40 40 LEU HB3 H 1.064 0.003 2 359 40 40 LEU HD1 H 0.616 0.003 2 360 40 40 LEU HD2 H 0.883 0.003 2 361 40 40 LEU HG H 1.336 0.003 1 362 40 40 LEU CA C 54.708 0.16 1 363 40 40 LEU CB C 45.125 0.16 1 364 40 40 LEU CD1 C 23.549 0.16 2 365 40 40 LEU CD2 C 20.078 0.16 2 366 40 40 LEU CG C 27.567 0.16 1 367 40 40 LEU N N 126.778 0.13 1 368 41 41 LYS H H 8.618 0.003 1 369 41 41 LYS HA H 4.563 0.003 1 370 41 41 LYS HB2 H 1.749 0.003 2 371 41 41 LYS HB3 H 1.796 0.003 2 372 41 41 LYS HD2 H 1.684 0.003 2 373 41 41 LYS HD3 H 1.684 0.003 2 374 41 41 LYS HE2 H 2.941 0.003 2 375 41 41 LYS HE3 H 2.941 0.003 2 376 41 41 LYS HG2 H 1.395 0.003 2 377 41 41 LYS HG3 H 1.316 0.003 2 378 41 41 LYS CA C 55.023 0.16 1 379 41 41 LYS CB C 34.011 0.16 1 380 41 41 LYS CD C 29.053 0.16 1 381 41 41 LYS CE C 42.270 0.16 1 382 41 41 LYS CG C 24.614 0.16 1 383 41 41 LYS N N 128.900 0.13 1 384 42 42 GLY H H 9.198 0.003 1 385 42 42 GLY HA2 H 4.102 0.003 2 386 42 42 GLY HA3 H 3.653 0.003 2 387 42 42 GLY CA C 47.315 0.16 1 388 42 42 GLY N N 118.954 0.13 1 389 43 43 SER H H 8.490 0.003 1 390 43 43 SER HA H 4.392 0.003 1 391 43 43 SER HB2 H 3.892 0.003 2 392 43 43 SER HB3 H 4.495 0.003 2 393 43 43 SER CA C 56.295 0.16 1 394 43 43 SER CB C 64.414 0.16 1 395 43 43 SER N N 119.093 0.13 1 396 44 44 LEU H H 8.002 0.003 1 397 44 44 LEU HA H 4.846 0.003 1 398 44 44 LEU HB2 H 2.017 0.003 2 399 44 44 LEU HB3 H 1.064 0.003 2 400 44 44 LEU HD1 H 0.413 0.003 2 401 44 44 LEU HD2 H 0.730 0.003 2 402 44 44 LEU HG H 0.962 0.003 1 403 44 44 LEU CA C 53.785 0.16 1 404 44 44 LEU CB C 44.325 0.16 1 405 44 44 LEU CD1 C 22.922 0.16 2 406 44 44 LEU CD2 C 25.678 0.16 2 407 44 44 LEU CG C 26.864 0.16 1 408 44 44 LEU N N 124.386 0.13 1 409 45 45 ALA H H 8.997 0.003 1 410 45 45 ALA HA H 5.258 0.003 1 411 45 45 ALA HB H 0.882 0.003 1 412 45 45 ALA CA C 49.502 0.16 1 413 45 45 ALA CB C 20.220 0.16 1 414 45 45 ALA N N 131.713 0.13 1 415 46 46 TRP H H 8.825 0.003 1 416 46 46 TRP HA H 4.402 0.003 1 417 46 46 TRP HB2 H 2.936 0.003 2 418 46 46 TRP HB3 H 3.078 0.003 2 419 46 46 TRP HD1 H 7.110 0.003 1 420 46 46 TRP HE1 H 10.044 0.003 1 421 46 46 TRP HE3 H 7.281 0.003 1 422 46 46 TRP HH2 H 6.851 0.003 1 423 46 46 TRP HZ2 H 7.275 0.003 1 424 46 46 TRP HZ3 H 6.535 0.003 1 425 46 46 TRP CA C 58.636 0.16 1 426 46 46 TRP CB C 29.656 0.16 1 427 46 46 TRP CD1 C 125.940 0.16 1 428 46 46 TRP CE3 C 120.319 0.16 1 429 46 46 TRP CH2 C 123.755 0.16 1 430 46 46 TRP CZ2 C 114.497 0.16 1 431 46 46 TRP CZ3 C 120.399 0.16 1 432 46 46 TRP N N 124.026 0.13 1 433 46 46 TRP NE1 N 128.865 0.13 1 434 47 47 LEU H H 9.020 0.003 1 435 47 47 LEU HA H 5.405 0.003 1 436 47 47 LEU HB2 H 0.906 0.003 2 437 47 47 LEU HB3 H 0.822 0.003 2 438 47 47 LEU HD1 H 0.410 0.003 2 439 47 47 LEU HD2 H 0.441 0.003 2 440 47 47 LEU HG H 1.351 0.003 1 441 47 47 LEU CA C 53.126 0.16 1 442 47 47 LEU CB C 45.555 0.16 1 443 47 47 LEU CD1 C 26.529 0.16 2 444 47 47 LEU CD2 C 25.617 0.16 2 445 47 47 LEU CG C 27.575 0.16 1 446 47 47 LEU N N 122.056 0.13 1 447 48 48 GLU H H 8.689 0.003 1 448 48 48 GLU HA H 5.211 0.003 1 449 48 48 GLU HB2 H 1.848 0.003 2 450 48 48 GLU HB3 H 1.848 0.003 2 451 48 48 GLU HG2 H 2.148 0.003 2 452 48 48 GLU HG3 H 2.061 0.003 2 453 48 48 GLU CA C 54.285 0.16 1 454 48 48 GLU CB C 33.170 0.16 1 455 48 48 GLU CG C 36.350 0.16 1 456 48 48 GLU N N 120.698 0.13 1 457 49 49 LEU H H 9.156 0.003 1 458 49 49 LEU HA H 4.466 0.003 1 459 49 49 LEU HB2 H 1.698 0.003 2 460 49 49 LEU HB3 H 1.816 0.003 2 461 49 49 LEU HD1 H 1.042 0.003 2 462 49 49 LEU HD2 H 0.995 0.003 2 463 49 49 LEU HG H 1.916 0.003 1 464 49 49 LEU CA C 56.206 0.16 1 465 49 49 LEU CB C 42.583 0.16 1 466 49 49 LEU CD1 C 26.199 0.16 2 467 49 49 LEU CD2 C 23.840 0.16 2 468 49 49 LEU CG C 27.419 0.16 1 469 49 49 LEU N N 127.673 0.13 1 470 50 50 PHE H H 8.441 0.003 1 471 50 50 PHE HA H 4.814 0.003 1 472 50 50 PHE HB2 H 2.954 0.003 2 473 50 50 PHE HB3 H 2.954 0.003 2 474 50 50 PHE HD1 H 7.176 0.003 3 475 50 50 PHE HD2 H 7.176 0.003 3 476 50 50 PHE HE1 H 7.240 0.003 3 477 50 50 PHE HE2 H 7.240 0.003 3 478 50 50 PHE CA C 56.960 0.16 1 479 50 50 PHE CB C 41.428 0.16 1 480 50 50 PHE CD1 C 131.785 0.16 3 481 50 50 PHE CE1 C 131.484 0.16 3 482 50 50 PHE CZ C 129.648 0.16 1 483 50 50 PHE N N 121.151 0.13 1 484 51 51 GLY H H 8.420 0.003 1 485 51 51 GLY HA2 H 3.686 0.003 2 486 51 51 GLY HA3 H 4.264 0.003 2 487 51 51 GLY CA C 44.399 0.16 1 488 51 51 GLY N N 110.735 0.13 1 489 52 52 ALA H H 8.403 0.003 1 490 52 52 ALA HA H 4.141 0.003 1 491 52 52 ALA HB H 1.360 0.003 1 492 52 52 ALA CA C 53.702 0.16 1 493 52 52 ALA CB C 19.485 0.16 1 494 52 52 ALA N N 121.850 0.13 1 495 53 53 GLU H H 8.174 0.003 1 496 53 53 GLU HA H 4.351 0.003 1 497 53 53 GLU HB2 H 2.096 0.003 2 498 53 53 GLU HB3 H 2.132 0.003 2 499 53 53 GLU HG2 H 2.352 0.003 2 500 53 53 GLU HG3 H 2.301 0.003 2 501 53 53 GLU CA C 56.917 0.16 1 502 53 53 GLU CB C 29.888 0.16 1 503 53 53 GLU CG C 36.478 0.16 1 504 53 53 GLU N N 117.444 0.13 1 505 54 54 GLN H H 8.323 0.003 1 506 54 54 GLN HA H 4.527 0.003 1 507 54 54 GLN HB2 H 1.948 0.003 2 508 54 54 GLN HB3 H 1.738 0.003 2 509 54 54 GLN HE21 H 7.618 0.003 2 510 54 54 GLN HE22 H 6.678 0.003 2 511 54 54 GLN HG2 H 2.185 0.003 2 512 54 54 GLN HG3 H 2.185 0.003 2 513 54 54 GLN CA C 52.951 0.16 1 514 54 54 GLN CB C 30.005 0.16 1 515 54 54 GLN CG C 33.068 0.16 1 516 54 54 GLN N N 120.912 0.13 1 517 54 54 GLN NE2 N 112.087 0.13 1 518 55 55 PRO HA H 4.039 0.003 1 519 55 55 PRO HB2 H 1.288 0.003 2 520 55 55 PRO HB3 H 1.465 0.003 2 521 55 55 PRO HD2 H 3.393 0.003 2 522 55 55 PRO HD3 H 2.884 0.003 2 523 55 55 PRO HG2 H 1.591 0.003 2 524 55 55 PRO HG3 H 1.041 0.003 2 525 55 55 PRO CA C 60.876 0.16 1 526 55 55 PRO CB C 29.442 0.16 1 527 55 55 PRO CD C 49.700 0.16 1 528 55 55 PRO CG C 26.521 0.16 1 529 56 56 PRO HA H 4.532 0.003 1 530 56 56 PRO HB2 H 2.302 0.003 2 531 56 56 PRO HB3 H 1.647 0.003 2 532 56 56 PRO HD2 H 3.698 0.003 2 533 56 56 PRO HD3 H 3.215 0.003 2 534 56 56 PRO HG2 H 1.943 0.003 2 535 56 56 PRO HG3 H 1.943 0.003 2 536 56 56 PRO CA C 61.102 0.16 1 537 56 56 PRO CB C 29.890 0.16 1 538 56 56 PRO CD C 50.000 0.16 1 539 56 56 PRO CG C 27.561 0.16 1 540 57 57 PRO HA H 4.231 0.003 1 541 57 57 PRO HB2 H 2.189 0.003 2 542 57 57 PRO HB3 H 1.716 0.003 2 543 57 57 PRO HD2 H 3.452 0.003 2 544 57 57 PRO HD3 H 3.693 0.003 2 545 57 57 PRO HG2 H 1.942 0.003 2 546 57 57 PRO HG3 H 1.913 0.003 2 547 57 57 PRO CA C 63.431 0.16 1 548 57 57 PRO CB C 31.901 0.16 1 549 57 57 PRO CD C 50.234 0.16 1 550 57 57 PRO CG C 27.455 0.16 1 551 58 58 ASN H H 9.050 0.003 1 552 58 58 ASN HA H 4.235 0.003 1 553 58 58 ASN HB2 H 2.846 0.003 2 554 58 58 ASN HB3 H 2.808 0.003 2 555 58 58 ASN HD21 H 7.485 0.003 2 556 58 58 ASN HD22 H 6.808 0.003 2 557 58 58 ASN CA C 54.593 0.16 1 558 58 58 ASN CB C 37.512 0.16 1 559 58 58 ASN N N 115.936 0.13 1 560 58 58 ASN ND2 N 113.473 0.13 1 561 59 59 THR H H 7.890 0.003 1 562 59 59 THR HA H 4.038 0.003 1 563 59 59 THR HB H 3.713 0.003 1 564 59 59 THR HG2 H 0.869 0.003 1 565 59 59 THR CA C 64.294 0.16 1 566 59 59 THR CB C 69.757 0.16 1 567 59 59 THR CG2 C 21.832 0.16 1 568 59 59 THR N N 111.504 0.13 1 569 60 60 LEU H H 8.216 0.003 1 570 60 60 LEU HA H 3.885 0.003 1 571 60 60 LEU HB2 H 1.190 0.003 2 572 60 60 LEU HB3 H 0.905 0.003 2 573 60 60 LEU HD1 H 0.185 0.003 2 574 60 60 LEU HD2 H 0.033 0.003 2 575 60 60 LEU HG H 1.010 0.003 1 576 60 60 LEU CA C 54.517 0.16 1 577 60 60 LEU CB C 41.760 0.16 1 578 60 60 LEU CD1 C 25.127 0.16 2 579 60 60 LEU CD2 C 23.710 0.16 2 580 60 60 LEU CG C 26.659 0.16 1 581 60 60 LEU N N 123.507 0.13 1 582 61 61 SER H H 6.826 0.003 1 583 61 61 SER HA H 4.346 0.003 1 584 61 61 SER HB2 H 3.549 0.003 2 585 61 61 SER HB3 H 3.585 0.003 2 586 61 61 SER CA C 56.447 0.16 1 587 61 61 SER CB C 65.477 0.16 1 588 61 61 SER N N 114.573 0.13 1 589 62 62 GLU H H 8.867 0.003 1 590 62 62 GLU HA H 3.406 0.003 1 591 62 62 GLU HB2 H 1.789 0.003 2 592 62 62 GLU HB3 H 1.789 0.003 2 593 62 62 GLU HG2 H 2.010 0.003 2 594 62 62 GLU HG3 H 2.144 0.003 2 595 62 62 GLU CA C 59.039 0.16 1 596 62 62 GLU CB C 28.747 0.16 1 597 62 62 GLU CG C 36.973 0.16 1 598 62 62 GLU N N 122.050 0.13 1 599 63 63 GLY H H 9.143 0.003 1 600 63 63 GLY HA2 H 3.420 0.003 2 601 63 63 GLY HA3 H 4.327 0.003 2 602 63 63 GLY CA C 44.700 0.16 1 603 63 63 GLY N N 113.325 0.13 1 604 64 64 ALA H H 7.551 0.003 1 605 64 64 ALA HA H 4.145 0.003 1 606 64 64 ALA HB H 1.339 0.003 1 607 64 64 ALA CA C 52.999 0.16 1 608 64 64 ALA CB C 18.427 0.16 1 609 64 64 ALA N N 123.273 0.13 1 610 65 65 GLU H H 8.678 0.003 1 611 65 65 GLU HA H 4.394 0.003 1 612 65 65 GLU HB2 H 1.913 0.003 2 613 65 65 GLU HB3 H 2.050 0.003 2 614 65 65 GLU HG2 H 2.199 0.003 2 615 65 65 GLU HG3 H 2.383 0.003 2 616 65 65 GLU CA C 57.287 0.16 1 617 65 65 GLU CB C 30.693 0.16 1 618 65 65 GLU CG C 36.822 0.16 1 619 65 65 GLU N N 121.936 0.13 1 620 66 66 VAL H H 8.141 0.003 1 621 66 66 VAL HA H 5.312 0.003 1 622 66 66 VAL HB H 1.906 0.003 1 623 66 66 VAL HG1 H 0.693 0.003 2 624 66 66 VAL HG2 H 0.430 0.003 2 625 66 66 VAL CA C 58.210 0.16 1 626 66 66 VAL CB C 35.743 0.16 1 627 66 66 VAL CG1 C 22.297 0.16 2 628 66 66 VAL CG2 C 19.799 0.16 2 629 66 66 VAL N N 115.987 0.13 1 630 67 67 SER H H 8.706 0.003 1 631 67 67 SER HA H 5.095 0.003 1 632 67 67 SER HB2 H 3.489 0.003 2 633 67 67 SER HB3 H 3.618 0.003 2 634 67 67 SER CA C 57.855 0.16 1 635 67 67 SER CB C 65.632 0.16 1 636 67 67 SER N N 115.693 0.13 1 637 68 68 VAL H H 9.031 0.003 1 638 68 68 VAL HA H 5.108 0.003 1 639 68 68 VAL HB H 1.689 0.003 1 640 68 68 VAL HG1 H 0.544 0.003 2 641 68 68 VAL HG2 H 0.414 0.003 2 642 68 68 VAL CA C 59.645 0.16 1 643 68 68 VAL CB C 34.458 0.16 1 644 68 68 VAL CG1 C 22.394 0.16 2 645 68 68 VAL CG2 C 20.034 0.16 2 646 68 68 VAL N N 122.454 0.13 1 647 69 69 SER H H 8.834 0.003 1 648 69 69 SER HA H 5.917 0.003 1 649 69 69 SER HB2 H 3.587 0.003 2 650 69 69 SER HB3 H 3.587 0.003 2 651 69 69 SER CA C 56.581 0.16 1 652 69 69 SER CB C 66.309 0.16 1 653 69 69 SER N N 117.477 0.13 1 654 70 70 VAL H H 8.840 0.003 1 655 70 70 VAL HA H 4.674 0.003 1 656 70 70 VAL HB H 2.141 0.003 1 657 70 70 VAL HG1 H 1.034 0.003 2 658 70 70 VAL HG2 H 0.707 0.003 2 659 70 70 VAL CA C 59.900 0.16 1 660 70 70 VAL CB C 36.238 0.16 1 661 70 70 VAL CG1 C 21.346 0.16 2 662 70 70 VAL CG2 C 19.889 0.16 2 663 70 70 VAL N N 120.222 0.13 1 664 71 71 TRP H H 8.545 0.003 1 665 71 71 TRP HA H 5.248 0.003 1 666 71 71 TRP HB2 H 3.078 0.003 2 667 71 71 TRP HB3 H 2.997 0.003 2 668 71 71 TRP HD1 H 7.127 0.003 1 669 71 71 TRP HE1 H 10.044 0.003 1 670 71 71 TRP HE3 H 7.127 0.003 1 671 71 71 TRP HH2 H 6.913 0.003 1 672 71 71 TRP HZ2 H 7.275 0.003 1 673 71 71 TRP HZ3 H 6.814 0.003 1 674 71 71 TRP CA C 56.583 0.16 1 675 71 71 TRP CB C 29.034 0.16 1 676 71 71 TRP CD1 C 127.052 0.16 1 677 71 71 TRP CE3 C 120.522 0.16 1 678 71 71 TRP CH2 C 124.102 0.16 1 679 71 71 TRP CZ2 C 114.503 0.16 1 680 71 71 TRP CZ3 C 121.847 0.16 1 681 71 71 TRP N N 127.121 0.13 1 682 71 71 TRP NE1 N 128.902 0.13 1 683 72 72 THR H H 9.112 0.003 1 684 72 72 THR HA H 4.603 0.003 1 685 72 72 THR HB H 4.127 0.003 1 686 72 72 THR HG2 H 1.244 0.003 1 687 72 72 THR CA C 60.452 0.16 1 688 72 72 THR CB C 69.960 0.16 1 689 72 72 THR CG2 C 20.847 0.16 1 690 72 72 THR N N 121.250 0.13 1 691 73 73 GLY H H 8.781 0.003 1 692 73 73 GLY HA2 H 3.851 0.003 2 693 73 73 GLY HA3 H 3.684 0.003 2 694 73 73 GLY CA C 46.902 0.16 1 695 73 73 GLY N N 117.227 0.13 1 696 74 74 GLY H H 8.419 0.003 1 697 74 74 GLY HA2 H 3.667 0.003 2 698 74 74 GLY HA3 H 4.014 0.003 2 699 74 74 GLY CA C 45.264 0.16 1 700 74 74 GLY N N 106.186 0.13 1 701 75 75 ALA H H 7.579 0.003 1 702 75 75 ALA HA H 4.784 0.003 1 703 75 75 ALA HB H 1.127 0.003 1 704 75 75 ALA CA C 50.548 0.16 1 705 75 75 ALA CB C 22.130 0.16 1 706 75 75 ALA N N 122.260 0.13 1 707 76 76 LEU H H 8.047 0.003 1 708 76 76 LEU HA H 3.998 0.003 1 709 76 76 LEU HB2 H 1.183 0.003 2 710 76 76 LEU HB3 H -0.187 0.003 2 711 76 76 LEU HD1 H 0.104 0.003 2 712 76 76 LEU HD2 H 0.493 0.003 2 713 76 76 LEU HG H 0.890 0.003 1 714 76 76 LEU CA C 53.867 0.16 1 715 76 76 LEU CB C 41.423 0.16 1 716 76 76 LEU CD1 C 21.729 0.16 2 717 76 76 LEU CD2 C 25.379 0.16 2 718 76 76 LEU CG C 26.934 0.16 1 719 76 76 LEU N N 124.431 0.13 1 720 77 77 CYS H H 8.876 0.003 1 721 77 77 CYS HA H 5.173 0.003 1 722 77 77 CYS HB2 H 2.520 0.003 2 723 77 77 CYS HB3 H 1.919 0.003 2 724 77 77 CYS CA C 57.506 0.16 1 725 77 77 CYS CB C 29.489 0.16 1 726 77 77 CYS N N 125.827 0.13 1 727 78 78 ARG H H 8.845 0.003 1 728 78 78 ARG HA H 5.521 0.003 1 729 78 78 ARG HB2 H 1.444 0.003 2 730 78 78 ARG HB3 H 1.444 0.003 2 731 78 78 ARG HD2 H 2.936 0.003 2 732 78 78 ARG HD3 H 2.936 0.003 2 733 78 78 ARG HG2 H 1.447 0.003 2 734 78 78 ARG HG3 H 1.348 0.003 2 735 78 78 ARG CA C 54.016 0.16 1 736 78 78 ARG CB C 35.050 0.16 1 737 78 78 ARG CD C 43.576 0.16 1 738 78 78 ARG CG C 26.993 0.16 1 739 78 78 ARG N N 122.046 0.13 1 740 79 79 CYS H H 9.252 0.003 1 741 79 79 CYS HA H 4.731 0.003 1 742 79 79 CYS HB2 H 2.658 0.003 2 743 79 79 CYS HB3 H 2.388 0.003 2 744 79 79 CYS CA C 58.540 0.16 1 745 79 79 CYS CB C 31.840 0.16 1 746 79 79 CYS N N 125.668 0.13 1 747 80 80 ASP H H 8.927 0.003 1 748 80 80 ASP HA H 5.253 0.003 1 749 80 80 ASP HB2 H 2.831 0.003 2 750 80 80 ASP HB3 H 2.587 0.003 2 751 80 80 ASP CA C 54.601 0.16 1 752 80 80 ASP CB C 42.579 0.16 1 753 80 80 ASP N N 128.034 0.13 1 754 81 81 GLY H H 8.248 0.003 1 755 81 81 GLY HA2 H 3.546 0.003 2 756 81 81 GLY HA3 H 4.779 0.003 2 757 81 81 GLY CA C 46.298 0.16 1 758 81 81 GLY N N 103.432 0.13 1 759 82 82 ARG H H 8.638 0.003 1 760 82 82 ARG HA H 5.405 0.003 1 761 82 82 ARG HB2 H 1.492 0.003 2 762 82 82 ARG HB3 H 1.492 0.003 2 763 82 82 ARG HD2 H 3.102 0.003 2 764 82 82 ARG HD3 H 3.032 0.003 2 765 82 82 ARG HG2 H 1.339 0.003 2 766 82 82 ARG HG3 H 1.339 0.003 2 767 82 82 ARG CA C 53.694 0.16 1 768 82 82 ARG CB C 34.245 0.16 1 769 82 82 ARG CD C 43.219 0.16 1 770 82 82 ARG CG C 27.274 0.16 1 771 82 82 ARG N N 119.685 0.13 1 772 83 83 VAL H H 8.998 0.003 1 773 83 83 VAL HA H 3.844 0.003 1 774 83 83 VAL HB H 2.207 0.003 1 775 83 83 VAL HG1 H 0.643 0.003 2 776 83 83 VAL HG2 H 0.522 0.003 2 777 83 83 VAL CA C 64.524 0.16 1 778 83 83 VAL CB C 31.051 0.16 1 779 83 83 VAL CG1 C 22.224 0.16 2 780 83 83 VAL CG2 C 21.743 0.16 2 781 83 83 VAL N N 123.235 0.13 1 782 84 84 GLU H H 9.322 0.003 1 783 84 84 GLU HA H 4.404 0.003 1 784 84 84 GLU HB2 H 1.755 0.003 2 785 84 84 GLU HB3 H 1.435 0.003 2 786 84 84 GLU HG2 H 2.040 0.003 2 787 84 84 GLU HG3 H 1.990 0.003 2 788 84 84 GLU CA C 57.874 0.16 1 789 84 84 GLU CB C 32.554 0.16 1 790 84 84 GLU CG C 36.845 0.16 1 791 84 84 GLU N N 133.169 0.13 1 792 85 85 THR H H 6.992 0.003 1 793 85 85 THR HA H 4.524 0.003 1 794 85 85 THR HB H 3.505 0.003 1 795 85 85 THR HG2 H 1.238 0.003 1 796 85 85 THR CA C 61.325 0.16 1 797 85 85 THR CB C 71.655 0.16 1 798 85 85 THR CG2 C 22.366 0.16 1 799 85 85 THR N N 111.246 0.13 1 800 86 86 LEU H H 9.303 0.003 1 801 86 86 LEU HA H 4.661 0.003 1 802 86 86 LEU HB2 H 1.603 0.003 2 803 86 86 LEU HB3 H 1.401 0.003 2 804 86 86 LEU HD1 H 0.639 0.003 2 805 86 86 LEU HD2 H 0.537 0.003 2 806 86 86 LEU HG H 1.400 0.003 1 807 86 86 LEU CA C 54.539 0.16 1 808 86 86 LEU CB C 43.295 0.16 1 809 86 86 LEU CD1 C 25.580 0.16 2 810 86 86 LEU CD2 C 25.059 0.16 2 811 86 86 LEU CG C 27.582 0.16 1 812 86 86 LEU N N 127.732 0.13 1 813 87 87 ARG H H 8.577 0.003 1 814 87 87 ARG HA H 4.533 0.003 1 815 87 87 ARG HB2 H 1.932 0.003 2 816 87 87 ARG HB3 H 2.005 0.003 2 817 87 87 ARG HD2 H 3.012 0.003 2 818 87 87 ARG HD3 H 2.865 0.003 2 819 87 87 ARG HG2 H 1.649 0.003 2 820 87 87 ARG HG3 H 1.547 0.003 2 821 87 87 ARG CA C 58.238 0.16 1 822 87 87 ARG CB C 31.971 0.16 1 823 87 87 ARG CD C 43.372 0.16 1 824 87 87 ARG CG C 27.034 0.16 1 825 87 87 ARG N N 124.294 0.13 1 826 88 88 ASP H H 8.731 0.003 1 827 88 88 ASP HA H 4.487 0.003 1 828 88 88 ASP HB2 H 2.913 0.003 2 829 88 88 ASP HB3 H 3.010 0.003 2 830 88 88 ASP CA C 54.015 0.16 1 831 88 88 ASP CB C 40.810 0.16 1 832 88 88 ASP N N 118.917 0.13 1 833 89 89 ASP H H 8.042 0.003 1 834 89 89 ASP HA H 4.367 0.003 1 835 89 89 ASP HB2 H 2.607 0.003 2 836 89 89 ASP HB3 H 2.528 0.003 2 837 89 89 ASP CA C 56.150 0.16 1 838 89 89 ASP CB C 40.619 0.16 1 839 89 89 ASP N N 113.768 0.13 1 840 90 90 ARG H H 8.370 0.003 1 841 90 90 ARG HA H 4.545 0.003 1 842 90 90 ARG HB2 H 1.849 0.003 2 843 90 90 ARG HB3 H 2.107 0.003 2 844 90 90 ARG HD2 H 3.113 0.003 2 845 90 90 ARG HD3 H 3.247 0.003 2 846 90 90 ARG HG2 H 1.587 0.003 2 847 90 90 ARG HG3 H 1.438 0.003 2 848 90 90 ARG CA C 55.702 0.16 1 849 90 90 ARG CB C 32.586 0.16 1 850 90 90 ARG CD C 43.085 0.16 1 851 90 90 ARG CG C 27.963 0.16 1 852 90 90 ARG N N 112.561 0.13 1 853 91 91 GLN H H 7.947 0.003 1 854 91 91 GLN HA H 5.371 0.003 1 855 91 91 GLN HB2 H 2.105 0.003 2 856 91 91 GLN HB3 H 2.017 0.003 2 857 91 91 GLN HE21 H 6.693 0.003 2 858 91 91 GLN HE22 H 7.967 0.003 2 859 91 91 GLN HG2 H 2.106 0.003 2 860 91 91 GLN HG3 H 2.600 0.003 2 861 91 91 GLN CA C 55.243 0.16 1 862 91 91 GLN CB C 32.930 0.16 1 863 91 91 GLN CG C 34.952 0.16 1 864 91 91 GLN N N 118.333 0.13 1 865 91 91 GLN NE2 N 112.654 0.13 1 866 92 92 PHE H H 7.910 0.003 1 867 92 92 PHE HA H 4.874 0.003 1 868 92 92 PHE HB2 H 3.469 0.003 2 869 92 92 PHE HB3 H 2.872 0.003 2 870 92 92 PHE HD1 H 6.731 0.003 3 871 92 92 PHE HD2 H 6.731 0.003 3 872 92 92 PHE HE1 H 6.778 0.003 3 873 92 92 PHE HE2 H 6.778 0.003 3 874 92 92 PHE HZ H 6.690 0.003 1 875 92 92 PHE CA C 55.720 0.16 1 876 92 92 PHE CB C 40.461 0.16 1 877 92 92 PHE CD1 C 132.601 0.16 3 878 92 92 PHE CD2 C 132.595 0.16 3 879 92 92 PHE CE1 C 130.068 0.16 3 880 92 92 PHE CE2 C 130.064 0.16 3 881 92 92 PHE CZ C 128.153 0.16 1 882 92 92 PHE N N 118.388 0.13 1 883 93 93 ALA H H 8.583 0.003 1 884 93 93 ALA HA H 4.672 0.003 1 885 93 93 ALA HB H -0.410 0.003 1 886 93 93 ALA CA C 49.005 0.16 1 887 93 93 ALA CB C 19.061 0.16 1 888 93 93 ALA N N 122.229 0.13 1 889 94 94 ILE H H 9.132 0.003 1 890 94 94 ILE HA H 4.663 0.003 1 891 94 94 ILE HB H 1.346 0.003 1 892 94 94 ILE HD1 H 0.424 0.003 1 893 94 94 ILE HG12 H 1.261 0.003 2 894 94 94 ILE HG13 H 0.958 0.003 2 895 94 94 ILE HG2 H 0.563 0.003 1 896 94 94 ILE CA C 57.594 0.16 1 897 94 94 ILE CB C 40.256 0.16 1 898 94 94 ILE CD1 C 14.710 0.16 1 899 94 94 ILE CG1 C 26.289 0.16 1 900 94 94 ILE CG2 C 18.046 0.16 1 901 94 94 ILE N N 118.229 0.13 1 902 95 95 ARG H H 8.945 0.003 1 903 95 95 ARG HA H 4.729 0.003 1 904 95 95 ARG HB2 H 1.733 0.003 2 905 95 95 ARG HB3 H 1.632 0.003 2 906 95 95 ARG HD2 H 3.043 0.003 2 907 95 95 ARG HD3 H 3.113 0.003 2 908 95 95 ARG HE H 8.641 0.003 1 909 95 95 ARG HG2 H 1.516 0.003 2 910 95 95 ARG HG3 H 1.317 0.003 2 911 95 95 ARG CA C 51.922 0.16 1 912 95 95 ARG CB C 30.135 0.16 1 913 95 95 ARG CD C 43.255 0.16 1 914 95 95 ARG CG C 24.682 0.16 1 915 95 95 ARG N N 126.075 0.13 1 916 95 95 ARG NE N 86.629 0.13 1 917 96 96 LEU H H 8.978 0.003 1 918 96 96 LEU HA H 4.213 0.003 1 919 96 96 LEU HB2 H 0.603 0.003 2 920 96 96 LEU HB3 H 0.603 0.003 2 921 96 96 LEU HD1 H 0.134 0.003 2 922 96 96 LEU HD2 H 0.066 0.003 2 923 96 96 LEU HG H 1.116 0.003 1 924 96 96 LEU CA C 55.152 0.16 1 925 96 96 LEU CB C 40.228 0.16 1 926 96 96 LEU CD1 C 22.144 0.16 2 927 96 96 LEU CD2 C 25.603 0.16 2 928 96 96 LEU CG C 26.695 0.16 1 929 96 96 LEU N N 130.135 0.13 1 930 97 97 VAL H H 8.007 0.003 1 931 97 97 VAL HA H 4.382 0.003 1 932 97 97 VAL HB H 1.818 0.003 1 933 97 97 VAL HG1 H 0.736 0.003 2 934 97 97 VAL HG2 H 0.638 0.003 2 935 97 97 VAL CA C 60.219 0.16 1 936 97 97 VAL CB C 35.371 0.16 1 937 97 97 VAL CG1 C 21.010 0.16 2 938 97 97 VAL CG2 C 19.414 0.16 2 939 97 97 VAL N N 116.809 0.13 1 940 98 98 GLY H H 8.317 0.003 1 941 98 98 GLY HA2 H 3.826 0.003 2 942 98 98 GLY HA3 H 4.088 0.003 2 943 98 98 GLY CA C 44.616 0.16 1 944 98 98 GLY N N 108.216 0.13 1 945 99 99 ARG H H 8.450 0.003 1 946 99 99 ARG HA H 4.530 0.003 1 947 99 99 ARG HB2 H 1.715 0.003 2 948 99 99 ARG HB3 H 1.595 0.003 2 949 99 99 ARG HD2 H 3.112 0.003 2 950 99 99 ARG HD3 H 3.112 0.003 2 951 99 99 ARG HG2 H 1.565 0.003 2 952 99 99 ARG HG3 H 1.565 0.003 2 953 99 99 ARG CA C 54.754 0.16 1 954 99 99 ARG CB C 31.598 0.16 1 955 99 99 ARG CD C 43.174 0.16 1 956 99 99 ARG CG C 26.764 0.16 1 957 99 99 ARG N N 118.972 0.13 1 958 100 100 VAL H H 8.758 0.003 1 959 100 100 VAL HA H 3.956 0.003 1 960 100 100 VAL HB H 1.277 0.003 1 961 100 100 VAL HG1 H -0.171 0.003 2 962 100 100 VAL HG2 H 0.881 0.003 2 963 100 100 VAL CA C 63.131 0.16 1 964 100 100 VAL CB C 31.538 0.16 1 965 100 100 VAL CG1 C 20.531 0.16 2 966 100 100 VAL CG2 C 22.374 0.16 2 967 100 100 VAL N N 124.345 0.13 1 968 101 101 ARG H H 8.810 0.003 1 969 101 101 ARG HA H 4.485 0.003 1 970 101 101 ARG HB2 H 1.594 0.003 2 971 101 101 ARG HB3 H 1.594 0.003 2 972 101 101 ARG HD2 H 3.070 0.003 2 973 101 101 ARG HD3 H 3.070 0.003 2 974 101 101 ARG HG2 H 1.487 0.003 2 975 101 101 ARG HG3 H 1.487 0.003 2 976 101 101 ARG CA C 54.231 0.16 1 977 101 101 ARG CB C 32.170 0.16 1 978 101 101 ARG CD C 43.124 0.16 1 979 101 101 ARG CG C 27.030 0.16 1 980 101 101 ARG N N 127.305 0.13 1 981 102 102 GLU H H 8.533 0.003 1 982 102 102 GLU HA H 4.584 0.003 1 983 102 102 GLU HB2 H 1.821 0.003 2 984 102 102 GLU HB3 H 1.720 0.003 2 985 102 102 GLU HG2 H 2.080 0.003 2 986 102 102 GLU HG3 H 2.080 0.003 2 987 102 102 GLU CA C 55.458 0.16 1 988 102 102 GLU CB C 30.277 0.16 1 989 102 102 GLU CG C 36.305 0.16 1 990 102 102 GLU N N 123.398 0.13 1 991 103 103 LEU H H 9.072 0.003 1 992 103 103 LEU HA H 4.322 0.003 1 993 103 103 LEU HB2 H 1.476 0.003 2 994 103 103 LEU HB3 H 1.476 0.003 2 995 103 103 LEU HD1 H 0.663 0.003 2 996 103 103 LEU HD2 H 0.663 0.003 2 997 103 103 LEU HG H 1.435 0.003 1 998 103 103 LEU CA C 55.242 0.16 1 999 103 103 LEU CB C 42.729 0.16 1 1000 103 103 LEU CD1 C 23.354 0.16 2 1001 103 103 LEU CD2 C 25.173 0.16 2 1002 103 103 LEU CG C 27.203 0.16 1 1003 103 103 LEU N N 126.621 0.13 1 1004 104 104 GLN H H 7.952 0.003 1 1005 104 104 GLN HA H 4.369 0.003 1 1006 104 104 GLN HB2 H 1.913 0.003 2 1007 104 104 GLN HB3 H 2.077 0.003 2 1008 104 104 GLN HE21 H 7.449 0.003 2 1009 104 104 GLN HE22 H 6.915 0.003 2 1010 104 104 GLN HG2 H 2.275 0.003 2 1011 104 104 GLN HG3 H 2.275 0.003 2 1012 104 104 GLN CA C 55.452 0.16 1 1013 104 104 GLN CB C 30.596 0.16 1 1014 104 104 GLN CG C 33.933 0.16 1 1015 104 104 GLN N N 117.819 0.13 1 1016 104 104 GLN NE2 N 111.507 0.13 1 1017 105 105 ARG H H 8.461 0.003 1 1018 105 105 ARG HA H 4.595 0.003 1 1019 105 105 ARG HB2 H 1.781 0.003 2 1020 105 105 ARG HB3 H 1.647 0.003 2 1021 105 105 ARG HD2 H 3.049 0.003 2 1022 105 105 ARG HD3 H 3.049 0.003 2 1023 105 105 ARG HG2 H 1.458 0.003 2 1024 105 105 ARG HG3 H 1.527 0.003 2 1025 105 105 ARG CA C 56.014 0.16 1 1026 105 105 ARG CB C 31.776 0.16 1 1027 105 105 ARG CD C 43.195 0.16 1 1028 105 105 ARG CG C 27.288 0.16 1 1029 105 105 ARG N N 121.603 0.13 1 1030 106 106 ARG H H 8.480 0.003 1 1031 106 106 ARG HA H 4.267 0.003 1 1032 106 106 ARG HB2 H 1.645 0.003 2 1033 106 106 ARG HB3 H 1.645 0.003 2 1034 106 106 ARG HD2 H 2.859 0.003 2 1035 106 106 ARG HD3 H 2.859 0.003 2 1036 106 106 ARG HG2 H 1.420 0.003 2 1037 106 106 ARG HG3 H 1.420 0.003 2 1038 106 106 ARG CA C 56.137 0.16 1 1039 106 106 ARG CB C 31.163 0.16 1 1040 106 106 ARG CD C 43.283 0.16 1 1041 106 106 ARG CG C 26.749 0.16 1 1042 106 106 ARG N N 122.078 0.13 1 1043 107 107 GLU H H 8.300 0.003 1 1044 107 107 GLU HA H 4.134 0.003 1 1045 107 107 GLU HB2 H 1.794 0.003 2 1046 107 107 GLU HB3 H 1.722 0.003 2 1047 107 107 GLU HG2 H 2.058 0.003 2 1048 107 107 GLU HG3 H 1.994 0.003 2 1049 107 107 GLU CA C 56.450 0.16 1 1050 107 107 GLU CB C 30.855 0.16 1 1051 107 107 GLU CG C 36.121 0.16 1 1052 107 107 GLU N N 121.335 0.13 1 1053 108 108 TYR H H 7.922 0.003 1 1054 108 108 TYR HA H 4.391 0.003 1 1055 108 108 TYR HB2 H 2.714 0.003 2 1056 108 108 TYR HB3 H 2.887 0.003 2 1057 108 108 TYR HD1 H 6.941 0.003 3 1058 108 108 TYR HD2 H 6.941 0.003 3 1059 108 108 TYR HE1 H 6.667 0.003 3 1060 108 108 TYR HE2 H 6.667 0.003 3 1061 108 108 TYR CA C 57.520 0.16 1 1062 108 108 TYR CB C 39.138 0.16 1 1063 108 108 TYR CD1 C 133.233 0.16 3 1064 108 108 TYR CE1 C 118.148 0.16 3 1065 108 108 TYR N N 119.901 0.13 1 1066 109 109 PHE H H 7.572 0.003 1 1067 109 109 PHE HA H 4.273 0.003 1 1068 109 109 PHE HB2 H 2.829 0.003 2 1069 109 109 PHE HB3 H 3.026 0.003 2 1070 109 109 PHE HD1 H 7.078 0.003 3 1071 109 109 PHE HD2 H 7.078 0.003 3 1072 109 109 PHE HE1 H 7.237 0.003 3 1073 109 109 PHE HE2 H 7.237 0.003 3 1074 109 109 PHE HZ H 6.848 0.003 1 1075 109 109 PHE CA C 59.058 0.16 1 1076 109 109 PHE CB C 40.274 0.16 1 1077 109 109 PHE CD1 C 131.982 0.16 3 1078 109 109 PHE CE1 C 131.548 0.16 3 1079 109 109 PHE CZ C 130.094 0.16 1 1080 109 109 PHE N N 125.874 0.13 1 stop_ save_