data_6434 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Backbone and Sidechain Assignments of the Lambda Bacteriophage Tail Assembly Protein gpU ; _BMRB_accession_number 6434 _BMRB_flat_file_name bmr6434.str _Entry_type original _Submission_date 2004-12-16 _Accession_date 2004-12-16 _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 Edmonds Lizbeth . . 2 Thirumoorthy Ramanan . . 3 Liu Amanda . . 4 Davidson Alan . . 5 Donaldson Logan W. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 690 "13C chemical shifts" 546 "15N chemical shifts" 137 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-07-26 original author . stop_ _Original_release_date 2005-07-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Letter to the Editor: NMR assignment of the gpU tail protein from lambda bacteriophage ; _Citation_status published _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 Edmonds Lizbeth . . 2 Thirumoorthy Ramanan . . 3 Liu Amanda . . 4 Davidson Alan . . 5 Donaldson Logan W. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 32 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 91 _Page_last 92 _Year 2005 _Details . loop_ _Keyword bacteriophage stop_ save_ ################################## # Molecular system description # ################################## save_system_gpU _Saveframe_category molecular_system _Mol_system_name gpU _Abbreviation_common gpU _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'GPU monomer' $gpU MG_2+ $MG stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Biological_function 'involved in tail spike assembly with gpV' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_gpU _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common gpU _Abbreviation_common gpU _Molecular_mass 16681 _Mol_thiol_state 'not present' _Details 'hexamerizes in the presence of > 20 mM Mg(II)' ############################## # Polymer residue sequence # ############################## _Residue_count 150 _Mol_residue_sequence ; GSSHHHHHHSSGLVPRGSHM KHTELRAAVLDALEKHDTGA TFFDGRPAVFDEADFPAVAV YLTGAEYTGEELDSDTWQAE LHIEVFLPAQVPDSELDAWM ESRIYPVMSDIPALSDLITS MVASGYDYRRDDDAGLWSSA DLTYVITYEM ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 SER 3 SER 4 HIS 5 HIS 6 HIS 7 HIS 8 HIS 9 HIS 10 SER 11 SER 12 GLY 13 LEU 14 VAL 15 PRO 16 ARG 17 GLY 18 SER 19 HIS 20 MET 21 LYS 22 HIS 23 THR 24 GLU 25 LEU 26 ARG 27 ALA 28 ALA 29 VAL 30 LEU 31 ASP 32 ALA 33 LEU 34 GLU 35 LYS 36 HIS 37 ASP 38 THR 39 GLY 40 ALA 41 THR 42 PHE 43 PHE 44 ASP 45 GLY 46 ARG 47 PRO 48 ALA 49 VAL 50 PHE 51 ASP 52 GLU 53 ALA 54 ASP 55 PHE 56 PRO 57 ALA 58 VAL 59 ALA 60 VAL 61 TYR 62 LEU 63 THR 64 GLY 65 ALA 66 GLU 67 TYR 68 THR 69 GLY 70 GLU 71 GLU 72 LEU 73 ASP 74 SER 75 ASP 76 THR 77 TRP 78 GLN 79 ALA 80 GLU 81 LEU 82 HIS 83 ILE 84 GLU 85 VAL 86 PHE 87 LEU 88 PRO 89 ALA 90 GLN 91 VAL 92 PRO 93 ASP 94 SER 95 GLU 96 LEU 97 ASP 98 ALA 99 TRP 100 MET 101 GLU 102 SER 103 ARG 104 ILE 105 TYR 106 PRO 107 VAL 108 MET 109 SER 110 ASP 111 ILE 112 PRO 113 ALA 114 LEU 115 SER 116 ASP 117 LEU 118 ILE 119 THR 120 SER 121 MET 122 VAL 123 ALA 124 SER 125 GLY 126 TYR 127 ASP 128 TYR 129 ARG 130 ARG 131 ASP 132 ASP 133 ASP 134 ALA 135 GLY 136 LEU 137 TRP 138 SER 139 SER 140 ALA 141 ASP 142 LEU 143 THR 144 TYR 145 VAL 146 ILE 147 THR 148 TYR 149 GLU 150 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1Z1Z "Nmr Structure Of The Gpu Tail Protein From Lambda Bacteriophage" 87.33 131 100.00 100.00 6.55e-88 PDB 3FZB "Crystal Structure Of The Tail Terminator Protein From Phage Lambda (Gpu-Wt)" 89.33 134 100.00 100.00 3.25e-90 DBJ BAB35062 "minor tail protein [Escherichia coli O157:H7 str. Sakai]" 87.33 131 100.00 100.00 6.55e-88 DBJ BAG76127 "putative phage tail fiber component [Escherichia coli SE11]" 87.33 131 100.00 100.00 6.55e-88 DBJ BAG77177 "putative phage tail component [Escherichia coli SE11]" 87.33 131 96.95 99.24 3.19e-86 DBJ BAG77581 "putative phage tail component [Escherichia coli SE11]" 87.33 131 100.00 100.00 6.55e-88 DBJ BAI23947 "putative minor tail protein [Escherichia coli O26:H11 str. 11368]" 87.33 131 99.24 100.00 2.37e-87 EMBL CAQ31258 "enterobacteria phage lambda, tail component [Escherichia coli BL21(DE3)]" 87.33 131 100.00 100.00 6.55e-88 EMBL CAQ97656 "Minor tail protein U [Escherichia coli IAI1]" 87.33 131 97.71 99.24 1.93e-86 EMBL CAQ98436 "Minor tail protein U [Escherichia coli IAI1]" 87.33 131 97.71 99.24 1.93e-86 EMBL CAR12634 "Minor tail protein U [Escherichia coli UMN026]" 87.33 131 99.24 100.00 1.81e-87 EMBL CAR16658 "Minor tail protein U [Escherichia coli IAI39]" 87.33 131 97.71 99.24 1.93e-86 GB AAA96544 "U (tail component;131) [Enterobacteria phage lambda]" 87.33 131 100.00 100.00 6.55e-88 GB AAG55989 "putative tail component of prophage CP-933X [Escherichia coli O157:H7 str. EDL933]" 87.33 131 100.00 100.00 6.55e-88 GB AAN81616 "Putative tail component of prophage [Escherichia coli CFT073]" 87.33 131 96.95 99.24 3.68e-85 GB ABE06803 "putative tail component of prophage [Escherichia coli UTI89]" 87.33 131 96.95 98.47 1.08e-85 GB ABG69187 "minor tail protein U [Escherichia coli 536]" 87.33 131 97.71 98.47 1.21e-85 REF NP_040591 "tail component [Enterobacteria phage lambda]" 87.33 131 100.00 100.00 6.55e-88 REF NP_287377 "tail component of prophage CP-933X [Escherichia coli O157:H7 str. EDL933]" 87.33 131 100.00 100.00 6.55e-88 REF NP_309666 "minor tail protein [Escherichia coli O157:H7 str. Sakai]" 87.33 131 100.00 100.00 6.55e-88 REF NP_755046 "tail component of prophage [Escherichia coli CFT073]" 87.33 131 96.95 99.24 3.68e-85 REF WP_000352477 "hypothetical protein, partial [Escherichia coli]" 53.33 80 98.75 100.00 8.05e-48 SP P03732 "RecName: Full=Tail terminator protein; Short=TrP; AltName: Full=Gene product U; Short=gpU; AltName: Full=Minor tail protein U; " 87.33 131 100.00 100.00 6.55e-88 stop_ save_ ############# # Ligands # ############# save_MG _Saveframe_category ligand _Mol_type non-polymer _Name_common "MG (MAGNESIUM ION)" _BMRB_code . _PDB_code MG _Molecular_mass 24.305 _Mol_charge 2 _Mol_paramagnetic . _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 14 12:24:59 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons MG MG MG . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $gpU 'bacteriophage lambda' 10710 Viruses . 'Lambda-like viruses' lambda 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 _Details $gpU 'recombinant technology' . . . BL21(DE3) . 'protein expressed in Novagen pET system in Escherichia coli strain BL21(DE3)' 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $gpU 0.8 mM 0.7 0.9 '[U-98% 13C; U-98% 15N]' deutero-Tris 5 mM . . [U-d10] KCl 50 mM . . . 'sodium azide' 0.02 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version 5.2 loop_ _Task assignment stop_ _Details . save_ save_nmrPipe _Saveframe_category software _Name nmrPipe _Version . loop_ _Task processing stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model 'Avance DRX' _Field_strength 600 _Details . save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 _Details . save_ ############################# # NMR applied experiments # ############################# save_Bruker_600_MHz_at_York_University_1 _Saveframe_category NMR_applied_experiment _Experiment_name 'Bruker 600 MHz at York University' _Sample_label $sample_1 save_ save_Varian_800_MHz_at_NANUC,_Edmonton,_AB,_Canada_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'Varian 800 MHz at NANUC, Edmonton, AB, Canada' _Sample_label $sample_1 save_ save_Varian_800_MHz_at_QANUC,_Montreal,_QC,_Canada_3 _Saveframe_category NMR_applied_experiment _Experiment_name 'Varian 800 MHz at QANUC, Montreal, QC, Canada' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_condition-1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.8 0.2 n/a temperature 293 0.1 K 'ionic strength' 0.05 0.01 M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 $entry_citation $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation $entry_citation DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation $entry_citation 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_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $condition-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'GPU monomer' _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 . 11 SER CA C 58.209 . 1 2 . 11 SER HA H 4.448 0.02 1 3 . 11 SER CB C 63.688 . 1 4 . 11 SER HB3 H 3.865 0.02 1 5 . 11 SER HB2 H 3.865 0.02 1 6 . 12 GLY N N 110.519 0.4 1 7 . 12 GLY H H 8.388 0.02 1 8 . 12 GLY CA C 45.142 . 1 9 . 12 GLY HA3 H 4.099 0.02 2 10 . 12 GLY HA2 H 3.929 0.02 2 11 . 12 GLY C C 179.737 . 1 12 . 13 LEU N N 121.462 0.4 1 13 . 13 LEU H H 8.039 0.02 1 14 . 13 LEU CA C 55.033 . 1 15 . 13 LEU HA H 4.342 0.02 1 16 . 13 LEU CB C 42.314 . 1 17 . 13 LEU HB3 H 1.589 0.02 1 18 . 13 LEU HB2 H 1.589 0.02 1 19 . 13 LEU CG C 26.818 . 1 20 . 13 LEU HG H 1.560 0.02 1 21 . 13 LEU CD1 C 26.435 . 1 22 . 13 LEU HD1 H 0.891 0.02 2 23 . 13 LEU CD2 C 23.367 . 1 24 . 13 LEU HD2 H 0.860 0.02 2 25 . 13 LEU C C 180.967 . 1 26 . 14 VAL N N 122.452 0.4 1 27 . 14 VAL H H 8.107 0.02 1 28 . 14 VAL CA C 60.215 . 1 29 . 14 VAL HA H 4.404 0.02 1 30 . 14 VAL CB C 32.422 . 1 31 . 14 VAL HB H 2.054 0.02 1 32 . 14 VAL CG2 C 22.216 . 1 33 . 14 VAL HG2 H 0.923 0.02 1 34 . 14 VAL CG1 C 19.915 . 1 35 . 14 VAL HG1 H 0.923 0.02 1 36 . 14 VAL C C 177.621 . 1 37 . 15 PRO CA C 63.100 . 1 38 . 15 PRO HA H 4.404 0.02 1 39 . 15 PRO CB C 32.120 . 1 40 . 15 PRO HB3 H 2.240 0.02 2 41 . 15 PRO HB2 H 1.850 0.02 2 42 . 15 PRO CG C 27.590 . 1 43 . 15 PRO HG3 H 1.960 0.02 2 44 . 15 PRO HG2 H 1.870 0.02 2 45 . 15 PRO CD C 51.360 . 1 46 . 15 PRO HD3 H 3.840 0.02 2 47 . 15 PRO HD2 H 3.604 0.02 2 48 . 16 ARG N N 122.126 0.4 1 49 . 16 ARG H H 8.560 0.02 1 50 . 16 ARG CA C 56.552 . 1 51 . 16 ARG HA H 4.291 0.02 1 52 . 16 ARG CB C 30.737 . 1 53 . 16 ARG HB3 H 1.793 0.02 2 54 . 16 ARG HB2 H 1.842 0.02 2 55 . 16 ARG CG C 26.939 . 1 56 . 16 ARG HG3 H 1.720 0.02 2 57 . 16 ARG HG2 H 1.650 0.02 2 58 . 16 ARG CD C 44.843 . 1 59 . 16 ARG HD3 H 3.182 0.02 1 60 . 16 ARG HD2 H 3.182 0.02 1 61 . 16 ARG C C 177.842 . 1 62 . 17 GLY N N 109.604 0.4 1 63 . 17 GLY H H 8.465 0.02 1 64 . 17 GLY CA C 45.371 . 1 65 . 17 GLY HA3 H 4.108 0.02 2 66 . 17 GLY HA2 H 3.886 0.02 2 67 . 17 GLY C C 177.740 . 1 68 . 19 HIS N N 119.570 0.4 1 69 . 19 HIS H H 8.773 0.02 1 70 . 19 HIS CA C 56.349 . 1 71 . 19 HIS HA H 5.120 0.02 1 72 . 19 HIS CB C 39.671 . 1 73 . 19 HIS CE1 C 130.870 . 1 74 . 19 HIS HE1 H 7.114 0.02 3 75 . 19 HIS C C 180.450 . 1 76 . 20 MET N N 119.658 0.4 1 77 . 20 MET H H 9.053 0.02 1 78 . 20 MET CA C 54.696 . 1 79 . 20 MET HA H 4.810 0.02 1 80 . 20 MET CB C 31.708 . 1 81 . 20 MET HB3 H 1.800 0.02 1 82 . 20 MET HB2 H 1.800 0.02 1 83 . 20 MET C C 170.487 . 1 84 . 21 LYS CA C 57.190 . 1 85 . 21 LYS HA H 4.288 0.02 1 86 . 21 LYS CB C 31.320 . 1 87 . 21 LYS HB3 H 1.805 0.02 1 88 . 21 LYS HB2 H 1.805 0.02 1 89 . 21 LYS CG C 26.440 . 1 90 . 21 LYS HG3 H 1.661 0.02 1 91 . 21 LYS HG2 H 1.661 0.02 1 92 . 21 LYS CD C 28.352 . 1 93 . 21 LYS HD3 H 1.626 0.02 1 94 . 21 LYS HD2 H 1.626 0.02 1 95 . 21 LYS CE C 42.542 . 1 96 . 21 LYS HE3 H 2.952 0.02 2 97 . 21 LYS HE2 H 2.942 0.02 2 98 . 22 HIS N N 116.994 0.4 1 99 . 22 HIS H H 8.187 0.02 1 100 . 22 HIS CA C 58.453 . 1 101 . 22 HIS HA H 3.835 0.02 1 102 . 22 HIS CB C 29.905 . 1 103 . 22 HIS HB3 H 3.021 0.02 1 104 . 22 HIS HB2 H 3.021 0.02 1 105 . 22 HIS C C 176.735 . 1 106 . 23 THR N N 115.458 0.4 1 107 . 23 THR H H 7.900 0.02 1 108 . 23 THR CA C 66.675 . 1 109 . 23 THR HA H 3.870 0.02 1 110 . 23 THR CB C 68.818 . 1 111 . 23 THR HB H 4.300 0.02 1 112 . 23 THR CG2 C 21.502 . 1 113 . 23 THR HG2 H 1.231 0.02 1 114 . 23 THR HG1 H 4.848 0.02 1 115 . 23 THR C C 177.449 . 1 116 . 24 GLU N N 121.730 0.4 1 117 . 24 GLU H H 7.868 0.02 1 118 . 24 GLU CA C 59.500 . 1 119 . 24 GLU HA H 3.972 0.02 1 120 . 24 GLU CB C 29.870 . 1 121 . 24 GLU CG C 36.600 . 1 122 . 24 GLU C C 178.334 . 1 123 . 25 LEU N N 120.472 0.4 1 124 . 25 LEU H H 8.146 0.02 1 125 . 25 LEU CA C 58.423 . 1 126 . 25 LEU HA H 3.840 0.02 1 127 . 25 LEU CB C 42.271 . 1 128 . 25 LEU HB3 H 1.811 0.02 2 129 . 25 LEU HB2 H 1.218 0.02 2 130 . 25 LEU CG C 26.818 . 1 131 . 25 LEU HG H 1.777 0.02 1 132 . 25 LEU CD1 C 25.214 . 1 133 . 25 LEU HD1 H 0.415 0.02 2 134 . 25 LEU CD2 C 24.610 . 1 135 . 25 LEU HD2 H 0.591 0.02 2 136 . 25 LEU C C 175.432 . 1 137 . 26 ARG N N 115.837 0.4 1 138 . 26 ARG H H 7.844 0.02 1 139 . 26 ARG CA C 60.588 . 1 140 . 26 ARG HA H 4.230 0.02 1 141 . 26 ARG CB C 30.140 . 1 142 . 26 ARG CG C 28.298 . 1 143 . 26 ARG NE N 85.650 0.4 1 144 . 26 ARG HE H 7.590 0.02 1 145 . 26 ARG C C 176.987 . 1 146 . 27 ALA N N 118.764 0.4 1 147 . 27 ALA H H 7.996 0.02 1 148 . 27 ALA CA C 55.282 . 1 149 . 27 ALA HA H 4.010 0.02 1 150 . 27 ALA CB C 18.165 . 1 151 . 27 ALA HB H 1.450 0.02 1 152 . 27 ALA C C 176.588 . 1 153 . 28 ALA N N 118.876 0.4 1 154 . 28 ALA H H 7.709 0.02 1 155 . 28 ALA CA C 54.755 . 1 156 . 28 ALA HA H 4.080 0.02 1 157 . 28 ALA CB C 17.743 . 1 158 . 28 ALA HB H 1.316 0.02 1 159 . 28 ALA C C 175.284 . 1 160 . 29 VAL N N 117.689 0.4 1 161 . 29 VAL H H 7.458 0.02 1 162 . 29 VAL CA C 66.460 . 1 163 . 29 VAL HA H 3.590 0.02 1 164 . 29 VAL CB C 31.873 . 1 165 . 29 VAL HB H 2.106 0.02 1 166 . 29 VAL CG2 C 22.351 . 1 167 . 29 VAL HG2 H 1.068 0.02 2 168 . 29 VAL CG1 C 22.351 . 1 169 . 29 VAL HG1 H 0.907 0.02 2 170 . 29 VAL C C 174.275 . 1 171 . 30 LEU N N 120.246 0.4 1 172 . 30 LEU H H 8.573 0.02 1 173 . 30 LEU CA C 58.883 . 1 174 . 30 LEU HA H 3.719 0.02 1 175 . 30 LEU CB C 41.638 . 1 176 . 30 LEU HB3 H 1.750 0.02 2 177 . 30 LEU HB2 H 1.444 0.02 2 178 . 30 LEU CG C 27.585 . 1 179 . 30 LEU HG H 1.542 0.02 1 180 . 30 LEU CD1 C 24.517 . 1 181 . 30 LEU HD1 H 0.819 0.02 2 182 . 30 LEU CD2 C 24.517 . 1 183 . 30 LEU HD2 H 0.708 0.02 2 184 . 30 LEU C C 177.621 . 1 185 . 31 ASP N N 117.274 0.4 1 186 . 31 ASP H H 8.367 0.02 1 187 . 31 ASP CA C 57.391 . 1 188 . 31 ASP HA H 4.232 0.02 1 189 . 31 ASP CB C 41.364 . 1 190 . 31 ASP HB3 H 2.749 0.02 2 191 . 31 ASP HB2 H 2.505 0.02 2 192 . 31 ASP C C 176.071 . 1 193 . 32 ALA N N 120.120 0.4 1 194 . 32 ALA H H 7.145 0.02 1 195 . 32 ALA CA C 54.861 . 1 196 . 32 ALA HA H 4.192 0.02 1 197 . 32 ALA CB C 18.798 . 1 198 . 32 ALA HB H 1.523 0.02 1 199 . 32 ALA C C 176.834 . 1 200 . 33 LEU N N 118.458 0.4 1 201 . 33 LEU H H 8.370 0.02 1 202 . 33 LEU CA C 58.197 . 1 203 . 33 LEU HA H 4.080 0.02 1 204 . 33 LEU CB C 42.411 . 1 205 . 33 LEU HB3 H 1.817 0.02 2 206 . 33 LEU HB2 H 1.514 0.02 2 207 . 33 LEU HG H 1.010 0.02 1 208 . 33 LEU CD1 C 24.310 . 1 209 . 33 LEU HD1 H 0.910 0.02 2 210 . 33 LEU HD2 H 0.711 0.02 2 211 . 33 LEU C C 173.980 . 1 212 . 34 GLU N N 120.575 0.4 1 213 . 34 GLU H H 8.260 0.02 1 214 . 34 GLU CA C 59.106 . 1 215 . 34 GLU HA H 3.952 0.02 1 216 . 34 GLU CB C 29.290 . 1 217 . 34 GLU HB3 H 1.733 0.02 2 218 . 34 GLU HB2 H 1.924 0.02 2 219 . 34 GLU CG C 35.900 . 1 220 . 34 GLU C C 176.957 . 1 221 . 35 LYS N N 117.476 0.4 1 222 . 35 LYS H H 7.720 0.02 1 223 . 35 LYS CA C 57.992 . 1 224 . 35 LYS HA H 4.117 0.02 1 225 . 35 LYS CB C 32.399 . 1 226 . 35 LYS HB3 H 1.845 0.02 1 227 . 35 LYS HB2 H 1.845 0.02 1 228 . 35 LYS CG C 25.362 . 1 229 . 35 LYS HG3 H 1.546 0.02 2 230 . 35 LYS HG2 H 1.455 0.02 2 231 . 35 LYS CD C 28.352 . 1 232 . 35 LYS HD3 H 1.617 0.02 2 233 . 35 LYS HD2 H 1.634 0.02 2 234 . 35 LYS CE C 42.400 . 1 235 . 35 LYS HE3 H 2.961 0.02 1 236 . 35 LYS HE2 H 2.961 0.02 1 237 . 35 LYS C C 176.342 . 1 238 . 36 HIS N N 117.077 0.4 1 239 . 36 HIS H H 7.491 0.02 1 240 . 36 HIS CA C 56.864 . 1 241 . 36 HIS HA H 4.582 0.02 1 242 . 36 HIS CB C 30.750 . 1 243 . 36 HIS HB3 H 3.410 0.02 2 244 . 36 HIS HB2 H 2.972 0.02 2 245 . 36 HIS CE1 C 138.780 . 1 246 . 36 HIS HE1 H 7.360 0.02 3 247 . 36 HIS C C 177.252 . 1 248 . 37 ASP N N 119.035 0.4 1 249 . 37 ASP H H 8.145 0.02 1 250 . 37 ASP CA C 54.861 . 1 251 . 37 ASP HA H 4.690 0.02 1 252 . 37 ASP CB C 40.942 . 1 253 . 37 ASP HB3 H 2.992 0.02 2 254 . 37 ASP HB2 H 2.541 0.02 2 255 . 37 ASP C C 180.155 . 1 256 . 38 THR N N 112.606 0.4 1 257 . 38 THR H H 8.584 0.02 1 258 . 38 THR CA C 63.329 . 1 259 . 38 THR HA H 4.327 0.02 1 260 . 38 THR CB C 70.288 . 1 261 . 38 THR HB H 4.447 0.02 1 262 . 38 THR CG2 C 22.096 . 1 263 . 38 THR HG2 H 1.394 0.02 1 264 . 38 THR C C 178.999 . 1 265 . 39 GLY N N 110.208 0.4 1 266 . 39 GLY H H 8.835 0.02 1 267 . 39 GLY CA C 46.109 . 1 268 . 39 GLY HA3 H 4.030 0.02 1 269 . 39 GLY HA2 H 4.030 0.02 1 270 . 39 GLY C C 178.876 . 1 271 . 40 ALA N N 122.049 0.4 1 272 . 40 ALA H H 7.940 0.02 1 273 . 40 ALA CA C 51.381 . 1 274 . 40 ALA HA H 4.670 0.02 1 275 . 40 ALA CB C 20.907 . 1 276 . 40 ALA HB H 1.063 0.02 1 277 . 40 ALA C C 180.967 . 1 278 . 41 THR N N 116.361 0.4 1 279 . 41 THR H H 8.078 0.02 1 280 . 41 THR CA C 62.526 . 1 281 . 41 THR HA H 4.159 0.02 1 282 . 41 THR CB C 69.218 . 1 283 . 41 THR HB H 4.102 0.02 1 284 . 41 THR CG2 C 22.128 . 1 285 . 41 THR HG2 H 0.853 0.02 1 286 . 41 THR C C 180.844 . 1 287 . 42 PHE N N 124.638 0.4 1 288 . 42 PHE H H 8.561 0.02 1 289 . 42 PHE CA C 57.762 . 1 290 . 42 PHE HA H 5.498 0.02 1 291 . 42 PHE CB C 41.481 . 1 292 . 42 PHE HB3 H 2.950 0.02 2 293 . 42 PHE HB2 H 2.830 0.02 2 294 . 42 PHE CD1 C 130.877 . 3 295 . 42 PHE HD1 H 7.240 0.02 3 296 . 42 PHE CE1 C 129.390 . 3 297 . 42 PHE HE1 H 7.290 0.02 3 298 . 42 PHE C C 181.877 . 1 299 . 43 PHE N N 121.323 0.4 1 300 . 43 PHE H H 9.478 0.02 1 301 . 43 PHE CA C 57.478 . 1 302 . 43 PHE HA H 5.506 0.02 1 303 . 43 PHE CB C 42.712 . 1 304 . 43 PHE HB3 H 3.334 0.02 2 305 . 43 PHE HB2 H 2.689 0.02 2 306 . 43 PHE CD1 C 129.970 . 3 307 . 43 PHE HD1 H 7.070 0.02 3 308 . 43 PHE CE1 C 131.330 . 3 309 . 43 PHE HE1 H 7.080 0.02 3 310 . 43 PHE C C 178.949 . 1 311 . 44 ASP N N 123.060 0.4 1 312 . 44 ASP H H 8.610 0.02 1 313 . 44 ASP CA C 52.840 . 1 314 . 44 ASP HA H 5.058 0.02 1 315 . 44 ASP CB C 40.670 . 1 316 . 44 ASP HB3 H 2.863 0.02 2 317 . 44 ASP HB2 H 2.581 0.02 2 318 . 44 ASP C C 181.213 . 1 319 . 45 GLY N N 111.993 0.4 1 320 . 45 GLY H H 8.059 0.02 1 321 . 45 GLY CA C 43.671 . 1 322 . 45 GLY HA3 H 4.205 0.02 2 323 . 45 GLY HA2 H 3.590 0.02 2 324 . 45 GLY C C 178.654 . 1 325 . 46 ARG N N 121.256 0.4 1 326 . 46 ARG H H 8.001 0.02 1 327 . 46 ARG CA C 54.387 . 1 328 . 46 ARG HA H 3.866 0.02 1 329 . 46 ARG CB C 30.070 . 1 330 . 46 ARG HB3 H 1.187 0.02 2 331 . 46 ARG HB2 H 0.287 0.02 2 332 . 46 ARG HG3 H 0.940 0.02 1 333 . 46 ARG HG2 H 0.940 0.02 1 334 . 46 ARG CD C 42.840 . 1 335 . 46 ARG HD3 H 2.850 0.02 2 336 . 46 ARG HD2 H 2.420 0.02 2 337 . 46 ARG NE N 88.230 0.4 1 338 . 46 ARG HE H 9.230 0.02 1 339 . 46 ARG C C 171.545 . 1 340 . 47 PRO CA C 61.940 . 1 341 . 47 PRO HA H 3.888 0.02 1 342 . 47 PRO CB C 31.400 . 1 343 . 47 PRO HB3 H 1.124 0.02 2 344 . 47 PRO HB2 H 0.350 0.02 2 345 . 47 PRO CG C 26.240 . 1 346 . 47 PRO HG3 H 0.240 0.02 2 347 . 47 PRO HG2 H 0.120 0.02 2 348 . 47 PRO CD C 50.900 . 1 349 . 47 PRO HD3 H 3.410 0.02 2 350 . 47 PRO HD2 H 2.390 0.02 2 351 . 48 ALA N N 120.698 0.4 1 352 . 48 ALA H H 8.151 0.02 1 353 . 48 ALA CA C 52.751 . 1 354 . 48 ALA HA H 4.044 0.02 1 355 . 48 ALA CB C 19.877 . 1 356 . 48 ALA HB H 1.280 0.02 1 357 . 48 ALA C C 180.159 . 1 358 . 49 VAL N N 114.378 0.4 1 359 . 49 VAL H H 6.919 0.02 1 360 . 49 VAL CA C 60.150 . 1 361 . 49 VAL HA H 4.102 0.02 1 362 . 49 VAL CB C 34.842 . 1 363 . 49 VAL HB H 1.835 0.02 1 364 . 49 VAL CG2 C 19.915 . 1 365 . 49 VAL HG2 H 0.750 0.02 2 366 . 49 VAL HG1 H 0.910 0.02 2 367 . 49 VAL C C 177.424 . 1 368 . 50 PHE N N 122.028 0.4 1 369 . 50 PHE H H 8.443 0.02 1 370 . 50 PHE CA C 57.268 . 1 371 . 50 PHE HA H 4.344 0.02 1 372 . 50 PHE CB C 42.403 . 1 373 . 50 PHE HB3 H 2.530 0.02 2 374 . 50 PHE HB2 H 2.455 0.02 2 375 . 50 PHE CD1 C 129.069 . 3 376 . 50 PHE HD1 H 6.530 0.02 3 377 . 50 PHE CE1 C 127.710 . 3 378 . 50 PHE HE1 H 5.550 0.02 3 379 . 50 PHE C C 181.871 . 1 380 . 51 ASP N N 123.843 0.4 1 381 . 51 ASP H H 8.986 0.02 1 382 . 51 ASP CA C 53.041 . 1 383 . 51 ASP HA H 4.678 0.02 1 384 . 51 ASP CB C 43.677 . 1 385 . 51 ASP HB3 H 2.449 0.02 2 386 . 51 ASP HB2 H 2.602 0.02 2 387 . 51 ASP C C 179.360 . 1 388 . 52 GLU N N 123.626 0.4 1 389 . 52 GLU H H 8.765 0.02 1 390 . 52 GLU CA C 59.588 . 1 391 . 52 GLU HA H 3.909 0.02 1 392 . 52 GLU CB C 29.432 . 1 393 . 52 GLU HB3 H 2.156 0.02 2 394 . 52 GLU HB2 H 2.080 0.02 2 395 . 52 GLU CG C 36.317 . 1 396 . 52 GLU HG3 H 2.230 0.02 1 397 . 52 GLU HG2 H 2.230 0.02 1 398 . 52 GLU C C 178.271 . 1 399 . 53 ALA N N 120.042 0.4 1 400 . 53 ALA H H 8.530 0.02 1 401 . 53 ALA CA C 53.231 . 1 402 . 53 ALA HA H 4.297 0.02 1 403 . 53 ALA CB C 18.644 . 1 404 . 53 ALA HB H 1.366 0.02 1 405 . 53 ALA C C 177.196 . 1 406 . 54 ASP N N 116.706 0.4 1 407 . 54 ASP H H 7.869 0.02 1 408 . 54 ASP CA C 55.521 . 1 409 . 54 ASP HA H 4.458 0.02 1 410 . 54 ASP CB C 41.726 . 1 411 . 54 ASP HB3 H 2.618 0.02 2 412 . 54 ASP HB2 H 2.529 0.02 2 413 . 54 ASP C C 176.735 . 1 414 . 55 PHE N N 113.651 0.4 1 415 . 55 PHE H H 6.695 0.02 1 416 . 55 PHE CA C 55.238 . 1 417 . 55 PHE HA H 4.680 0.02 1 418 . 55 PHE CB C 38.769 . 1 419 . 55 PHE HB3 H 3.021 0.02 2 420 . 55 PHE HB2 H 2.931 0.02 2 421 . 55 PHE CD1 C 129.070 . 3 422 . 55 PHE HD1 H 7.110 0.02 3 423 . 55 PHE CE1 C 129.069 . 3 424 . 55 PHE HE1 H 6.680 0.02 3 425 . 55 PHE C C 179.520 . 1 426 . 56 PRO CA C 62.616 . 1 427 . 56 PRO CB C 34.668 . 1 428 . 57 ALA N N 125.898 0.4 1 429 . 57 ALA H H 8.595 0.02 1 430 . 57 ALA CA C 49.834 . 1 431 . 57 ALA HA H 5.614 0.02 1 432 . 57 ALA CB C 23.183 . 1 433 . 57 ALA HB H 1.346 0.02 1 434 . 57 ALA C C 180.527 . 1 435 . 58 VAL N N 120.548 0.4 1 436 . 58 VAL H H 8.926 0.02 1 437 . 58 VAL CA C 60.511 . 1 438 . 58 VAL HA H 5.233 0.02 1 439 . 58 VAL CB C 34.316 . 1 440 . 58 VAL HB H 1.924 0.02 1 441 . 58 VAL CG2 C 22.378 . 1 442 . 58 VAL HG2 H 0.996 0.02 2 443 . 58 VAL CG1 C 21.842 . 1 444 . 58 VAL HG1 H 0.823 0.02 2 445 . 58 VAL C C 179.337 . 1 446 . 59 ALA N N 129.501 0.4 1 447 . 59 ALA H H 10.118 0.02 1 448 . 59 ALA CA C 49.793 . 1 449 . 59 ALA HA H 5.828 0.02 1 450 . 59 ALA CB C 22.901 . 1 451 . 59 ALA HB H 1.715 0.02 1 452 . 59 ALA C C 180.447 . 1 453 . 60 VAL N N 120.498 0.4 1 454 . 60 VAL H H 8.362 0.02 1 455 . 60 VAL CA C 60.465 . 1 456 . 60 VAL HA H 5.380 0.02 1 457 . 60 VAL CB C 34.269 . 1 458 . 60 VAL HB H 2.020 0.02 1 459 . 60 VAL CG2 C 27.998 . 1 460 . 60 VAL HG2 H 0.990 0.02 2 461 . 60 VAL CG1 C 21.833 . 1 462 . 60 VAL HG1 H 0.912 0.02 2 463 . 60 VAL C C 179.264 . 1 464 . 61 TYR N N 119.807 0.4 1 465 . 61 TYR H H 8.449 0.02 1 466 . 61 TYR CA C 56.624 . 1 467 . 61 TYR HA H 4.800 0.02 1 468 . 61 TYR CB C 38.958 . 1 469 . 61 TYR HB3 H 3.280 0.02 2 470 . 61 TYR HB2 H 3.015 0.02 2 471 . 61 TYR CD1 C 129.069 . 3 472 . 61 TYR HD1 H 6.520 0.02 3 473 . 61 TYR CE1 C 115.507 . 3 474 . 61 TYR HE1 H 6.330 0.02 3 475 . 61 TYR C C 179.741 . 1 476 . 62 LEU N N 120.076 0.4 1 477 . 62 LEU H H 9.053 0.02 1 478 . 62 LEU CA C 53.904 . 1 479 . 62 LEU HA H 5.972 0.02 1 480 . 62 LEU CB C 45.055 . 1 481 . 62 LEU HB3 H 1.479 0.02 2 482 . 62 LEU HB2 H 1.335 0.02 2 483 . 62 LEU CG C 28.352 . 1 484 . 62 LEU HG H 1.532 0.02 1 485 . 62 LEU CD1 C 25.668 . 1 486 . 62 LEU HD1 H 0.592 0.02 2 487 . 62 LEU CD2 C 26.051 . 1 488 . 62 LEU HD2 H 0.715 0.02 2 489 . 62 LEU C C 170.801 . 1 490 . 63 THR N N 112.880 0.4 1 491 . 63 THR H H 9.406 0.02 1 492 . 63 THR CA C 60.518 . 1 493 . 63 THR HA H 4.822 0.02 1 494 . 63 THR CB C 71.627 . 1 495 . 63 THR HB H 4.529 0.02 1 496 . 63 THR CG2 C 21.268 . 1 497 . 63 THR HG2 H 1.256 0.02 1 498 . 63 THR C C 177.325 . 1 499 . 64 GLY N N 107.193 0.4 1 500 . 64 GLY H H 8.638 0.02 1 501 . 64 GLY CA C 46.161 . 1 502 . 64 GLY HA3 H 4.038 0.02 1 503 . 64 GLY HA2 H 4.038 0.02 1 504 . 64 GLY C C 180.517 . 1 505 . 65 ALA N N 122.099 0.4 1 506 . 65 ALA H H 8.360 0.02 1 507 . 65 ALA CA C 52.569 . 1 508 . 65 ALA HA H 5.068 0.02 1 509 . 65 ALA CB C 18.992 . 1 510 . 65 ALA HB H 1.490 0.02 1 511 . 65 ALA C C 180.348 . 1 512 . 66 GLU N N 122.825 0.4 1 513 . 66 GLU H H 9.240 0.02 1 514 . 66 GLU CA C 55.299 . 1 515 . 66 GLU HA H 4.580 0.02 1 516 . 66 GLU CB C 32.145 . 1 517 . 66 GLU CG C 35.750 . 1 518 . 66 GLU C C 176.514 . 1 519 . 67 TYR N N 124.912 0.4 1 520 . 67 TYR H H 8.330 0.02 1 521 . 67 TYR CA C 57.309 . 1 522 . 67 TYR HA H 4.210 0.02 1 523 . 67 TYR CB C 38.034 . 1 524 . 67 TYR HB3 H 2.530 0.02 2 525 . 67 TYR HB2 H 2.110 0.02 2 526 . 67 TYR CD1 C 131.000 . 3 527 . 67 TYR HD1 H 6.640 0.02 3 528 . 67 TYR CE1 C 116.000 . 3 529 . 67 TYR HE1 H 6.710 0.02 3 530 . 67 TYR C C 178.138 . 1 531 . 68 THR N N 118.457 0.4 1 532 . 68 THR H H 8.460 0.02 1 533 . 68 THR CA C 61.298 . 1 534 . 68 THR HA H 4.295 0.02 1 535 . 68 THR CB C 69.205 . 1 536 . 68 THR HG2 H 0.987 0.02 1 537 . 69 GLY N N 110.519 0.4 1 538 . 69 GLY H H 8.611 0.02 1 539 . 69 GLY CA C 45.529 . 1 540 . 69 GLY HA3 H 4.124 0.02 2 541 . 69 GLY HA2 H 4.029 0.02 2 542 . 69 GLY C C 176.539 . 1 543 . 70 GLU N N 120.327 0.4 1 544 . 70 GLU H H 8.010 0.02 1 545 . 70 GLU CA C 57.630 . 1 546 . 70 GLU HA H 4.238 0.02 1 547 . 70 GLU CB C 30.261 . 1 548 . 70 GLU HB3 H 2.100 0.02 1 549 . 70 GLU HB2 H 2.100 0.02 1 550 . 70 GLU CG C 36.283 . 1 551 . 70 GLU HG3 H 2.236 0.02 1 552 . 70 GLU HG2 H 2.236 0.02 1 553 . 70 GLU C C 176.342 . 1 554 . 71 GLU N N 119.386 0.4 1 555 . 71 GLU H H 8.544 0.02 1 556 . 71 GLU CA C 57.088 . 1 557 . 71 GLU HA H 4.245 0.02 1 558 . 71 GLU CB C 29.719 . 1 559 . 71 GLU HB3 H 2.048 0.02 2 560 . 71 GLU HB2 H 1.937 0.02 2 561 . 71 GLU CG C 36.453 . 1 562 . 71 GLU HG3 H 2.400 0.02 2 563 . 71 GLU HG2 H 2.248 0.02 2 564 . 71 GLU C C 177.523 . 1 565 . 72 LEU N N 120.833 0.4 1 566 . 72 LEU H H 8.160 0.02 1 567 . 72 LEU CA C 55.191 . 1 568 . 72 LEU HA H 4.349 0.02 1 569 . 72 LEU CB C 42.275 . 1 570 . 72 LEU HB3 H 1.676 0.02 2 571 . 72 LEU HB2 H 1.585 0.02 2 572 . 72 LEU CG C 26.769 . 1 573 . 72 LEU HG H 1.583 0.02 1 574 . 72 LEU CD1 C 24.900 . 1 575 . 72 LEU HD1 H 0.878 0.02 2 576 . 72 LEU CD2 C 22.691 . 1 577 . 72 LEU C C 178.138 . 1 578 . 73 ASP N N 119.169 0.4 1 579 . 73 ASP H H 8.302 0.02 1 580 . 73 ASP CA C 54.712 . 1 581 . 73 ASP HA H 4.450 0.02 1 582 . 73 ASP CB C 40.598 . 1 583 . 73 ASP HB3 H 2.809 0.02 2 584 . 73 ASP HB2 H 2.650 0.02 2 585 . 73 ASP C C 177.793 . 1 586 . 74 SER N N 113.582 0.4 1 587 . 74 SER H H 7.861 0.02 1 588 . 74 SER CA C 57.877 . 1 589 . 74 SER HA H 4.546 0.02 1 590 . 74 SER CB C 64.736 . 1 591 . 74 SER HB3 H 3.839 0.02 2 592 . 74 SER HB2 H 3.731 0.02 2 593 . 74 SER C C 179.220 . 1 594 . 75 ASP N N 123.625 0.4 1 595 . 75 ASP H H 8.765 0.02 1 596 . 75 ASP CA C 54.531 . 1 597 . 75 ASP HA H 4.701 0.02 1 598 . 75 ASP CB C 41.209 . 1 599 . 75 ASP HB3 H 2.994 0.02 2 600 . 75 ASP HB2 H 2.722 0.02 2 601 . 75 ASP C C 178.269 . 1 602 . 76 THR N N 113.390 0.4 1 603 . 76 THR H H 7.500 0.02 1 604 . 76 THR CA C 61.566 . 1 605 . 76 THR HA H 4.733 0.02 1 606 . 76 THR CB C 70.530 . 1 607 . 76 THR HB H 3.865 0.02 1 608 . 76 THR CG2 C 21.841 . 1 609 . 76 THR HG2 H 1.083 0.02 1 610 . 76 THR C C 179.614 . 1 611 . 77 TRP N N 124.381 0.4 1 612 . 77 TRP H H 8.845 0.02 1 613 . 77 TRP CA C 56.316 . 1 614 . 77 TRP CB C 31.880 . 1 615 . 77 TRP HB3 H 2.810 0.02 2 616 . 77 TRP HB2 H 2.080 0.02 2 617 . 77 TRP HD1 H 7.160 0.02 1 618 . 77 TRP NE1 N 130.190 0.4 1 619 . 77 TRP HE1 H 10.260 0.02 3 620 . 77 TRP CZ2 C 112.520 . 3 621 . 77 TRP HZ2 H 7.370 0.02 3 622 . 77 TRP CH2 C 122.280 . 1 623 . 77 TRP HH2 H 7.170 0.02 1 624 . 77 TRP CZ3 C 119.570 . 3 625 . 77 TRP HZ3 H 7.010 0.02 3 626 . 77 TRP CE3 C 119.680 . 3 627 . 77 TRP HE3 H 7.520 0.02 3 628 . 78 GLN N N 122.680 0.4 1 629 . 78 GLN H H 9.077 0.02 1 630 . 78 GLN CA C 53.826 . 1 631 . 78 GLN HA H 5.661 0.02 1 632 . 78 GLN CB C 34.260 . 1 633 . 78 GLN HB3 H 2.267 0.02 1 634 . 78 GLN HB2 H 2.267 0.02 1 635 . 78 GLN CG C 33.751 . 1 636 . 78 GLN HG3 H 1.875 0.02 2 637 . 78 GLN HG2 H 1.923 0.02 2 638 . 78 GLN NE2 N 112.310 0.4 1 639 . 78 GLN HE21 H 7.455 0.02 2 640 . 78 GLN HE22 H 6.666 0.02 2 641 . 79 ALA N N 122.567 0.4 1 642 . 79 ALA H H 9.082 0.02 1 643 . 79 ALA CA C 51.414 . 1 644 . 79 ALA HA H 4.853 0.02 1 645 . 79 ALA CB C 23.451 . 1 646 . 79 ALA HB H 1.510 0.02 1 647 . 79 ALA C C 180.450 . 1 648 . 80 GLU N N 117.908 0.4 1 649 . 80 GLU H H 8.759 0.02 1 650 . 80 GLU CA C 54.975 . 1 651 . 80 GLU HA H 5.220 0.02 1 652 . 80 GLU CB C 30.837 . 1 653 . 80 GLU HB3 H 2.200 0.02 2 654 . 80 GLU HB2 H 1.631 0.02 2 655 . 80 GLU CG C 36.283 . 1 656 . 80 GLU HG3 H 1.875 0.02 2 657 . 80 GLU HG2 H 2.200 0.02 2 658 . 80 GLU C C 175.785 . 1 659 . 81 LEU N N 127.402 0.4 1 660 . 81 LEU H H 9.440 0.02 1 661 . 81 LEU CA C 54.050 . 1 662 . 81 LEU HA H 4.786 0.02 1 663 . 81 LEU CB C 44.904 . 1 664 . 81 LEU HB3 H 1.890 0.02 2 665 . 81 LEU HB2 H 1.168 0.02 2 666 . 81 LEU CG C 27.585 . 1 667 . 81 LEU HG H 1.525 0.02 1 668 . 81 LEU CD1 C 22.600 . 1 669 . 81 LEU HD1 H 0.754 0.02 2 670 . 81 LEU CD2 C 26.051 . 1 671 . 81 LEU HD2 H 0.747 0.02 2 672 . 81 LEU C C 179.687 . 1 673 . 82 HIS N N 125.164 0.4 1 674 . 82 HIS H H 9.316 0.02 1 675 . 82 HIS CA C 54.439 . 1 676 . 82 HIS HA H 5.180 0.02 1 677 . 82 HIS CB C 29.448 . 1 678 . 82 HIS HB3 H 2.485 0.02 2 679 . 82 HIS HB2 H 1.368 0.02 2 680 . 82 HIS CE1 C 138.450 . 1 681 . 82 HIS HE1 H 8.110 0.02 3 682 . 82 HIS C C 180.770 . 1 683 . 83 ILE N N 121.741 0.4 1 684 . 83 ILE H H 8.941 0.02 1 685 . 83 ILE CA C 61.304 . 1 686 . 83 ILE HA H 4.748 0.02 1 687 . 83 ILE CB C 39.221 . 1 688 . 83 ILE HB H 2.088 0.02 1 689 . 83 ILE CG1 C 28.510 . 2 690 . 83 ILE HG13 H 1.385 0.02 1 691 . 83 ILE HG12 H 1.639 0.02 1 692 . 83 ILE CD1 C 14.546 . 1 693 . 83 ILE HD1 H 1.015 0.02 1 694 . 83 ILE CG2 C 19.520 . 1 695 . 83 ILE HG2 H 0.894 0.02 1 696 . 83 ILE C C 180.991 . 1 697 . 84 GLU N N 129.184 0.4 1 698 . 84 GLU H H 9.385 0.02 1 699 . 84 GLU CA C 53.453 . 1 700 . 84 GLU HA H 5.720 0.02 1 701 . 84 GLU CB C 33.743 . 1 702 . 84 GLU HB3 H 2.120 0.02 2 703 . 84 GLU HB2 H 1.800 0.02 2 704 . 84 GLU CG C 36.283 . 1 705 . 84 GLU HG3 H 2.200 0.02 2 706 . 84 GLU HG2 H 1.879 0.02 2 707 . 84 GLU C C 181.163 . 1 708 . 85 VAL N N 126.481 0.4 1 709 . 85 VAL H H 8.523 0.02 1 710 . 85 VAL CA C 60.253 . 1 711 . 85 VAL HA H 4.790 0.02 1 712 . 85 VAL CB C 34.087 . 1 713 . 85 VAL HB H 1.796 0.02 1 714 . 85 VAL CG2 C 21.841 . 1 715 . 85 VAL HG2 H 0.857 0.02 2 716 . 85 VAL CG1 C 19.548 . 1 717 . 85 VAL HG1 H 0.444 0.02 2 718 . 85 VAL C C 180.253 . 1 719 . 86 PHE N N 122.910 0.4 1 720 . 86 PHE H H 9.387 0.02 1 721 . 86 PHE CA C 56.426 . 1 722 . 86 PHE HA H 4.860 0.02 1 723 . 86 PHE CB C 42.066 . 1 724 . 86 PHE HB3 H 2.610 0.02 2 725 . 86 PHE HB2 H 2.100 0.02 2 726 . 86 PHE CD1 C 130.877 . 3 727 . 86 PHE HD1 H 6.460 0.02 3 728 . 86 PHE CE1 C 128.616 . 3 729 . 86 PHE HE1 H 6.100 0.02 3 730 . 86 PHE CZ C 126.356 . 1 731 . 86 PHE HZ H 6.590 0.02 1 732 . 86 PHE C C 181.237 . 1 733 . 87 LEU N N 121.690 0.4 1 734 . 87 LEU H H 8.838 0.02 1 735 . 87 LEU CA C 51.128 . 1 736 . 87 LEU HA H 4.609 0.02 1 737 . 87 LEU CB C 43.242 . 1 738 . 87 LEU HB3 H 1.468 0.02 2 739 . 87 LEU HB2 H 1.269 0.02 2 740 . 87 LEU CG C 27.202 . 1 741 . 87 LEU HG H 1.356 0.02 1 742 . 87 LEU CD1 C 25.284 . 1 743 . 87 LEU HD1 H 0.740 0.02 2 744 . 87 LEU CD2 C 22.216 . 1 745 . 87 LEU HD2 H 0.659 0.02 2 746 . 87 LEU C C 180.204 . 1 747 . 88 PRO CA C 62.701 . 1 748 . 88 PRO HA H 4.000 0.02 1 749 . 88 PRO CB C 31.873 . 1 750 . 88 PRO HB3 H 1.720 0.02 1 751 . 88 PRO HB2 H 1.720 0.02 1 752 . 88 PRO CG C 28.200 . 1 753 . 88 PRO HG3 H 2.100 0.02 1 754 . 88 PRO HG2 H 2.100 0.02 1 755 . 89 ALA N N 120.211 0.4 1 756 . 89 ALA H H 7.484 0.02 1 757 . 89 ALA CA C 53.368 . 1 758 . 89 ALA HA H 3.828 0.02 1 759 . 89 ALA CB C 18.485 . 1 760 . 89 ALA HB H 1.187 0.02 1 761 . 89 ALA C C 178.851 . 1 762 . 90 GLN N N 114.043 0.4 1 763 . 90 GLN H H 7.815 0.02 1 764 . 90 GLN CA C 56.252 . 1 765 . 90 GLN HA H 4.117 0.02 1 766 . 90 GLN CB C 28.139 . 1 767 . 90 GLN HB3 H 2.021 0.02 1 768 . 90 GLN HB2 H 2.021 0.02 1 769 . 90 GLN CG C 33.735 . 1 770 . 90 GLN HG3 H 2.267 0.02 1 771 . 90 GLN HG2 H 2.267 0.02 1 772 . 90 GLN NE2 N 112.510 0.4 1 773 . 90 GLN HE21 H 7.423 0.02 2 774 . 90 GLN HE22 H 6.793 0.02 2 775 . 90 GLN C C 177.963 . 1 776 . 91 VAL N N 119.380 0.4 1 777 . 91 VAL H H 7.606 0.02 1 778 . 91 VAL CA C 59.955 . 1 779 . 91 VAL HA H 4.452 0.02 1 780 . 91 VAL CB C 31.257 . 1 781 . 91 VAL HB H 2.155 0.02 1 782 . 91 VAL CG2 C 21.450 . 1 783 . 91 VAL HG2 H 0.998 0.02 2 784 . 91 VAL CG1 C 19.149 . 1 785 . 91 VAL HG1 H 0.841 0.02 2 786 . 91 VAL C C 178.654 . 1 787 . 92 PRO CA C 62.350 . 1 788 . 92 PRO HA H 4.527 0.02 1 789 . 92 PRO CB C 32.090 . 1 790 . 92 PRO HB3 H 2.348 0.02 2 791 . 92 PRO HB2 H 2.105 0.02 2 792 . 92 PRO CG C 27.530 . 1 793 . 92 PRO HG3 H 2.059 0.02 1 794 . 92 PRO HG2 H 2.059 0.02 1 795 . 92 PRO CD C 50.210 . 1 796 . 92 PRO HD3 H 3.776 0.02 1 797 . 92 PRO HD2 H 3.776 0.02 1 798 . 93 ASP N N 123.693 0.4 1 799 . 93 ASP H H 8.611 0.02 1 800 . 93 ASP CA C 57.684 . 1 801 . 93 ASP HA H 4.072 0.02 1 802 . 93 ASP CB C 38.973 . 1 803 . 93 ASP HB3 H 2.453 0.02 2 804 . 93 ASP HB2 H 2.328 0.02 2 805 . 93 ASP C C 177.121 . 1 806 . 94 SER N N 111.260 0.4 1 807 . 94 SER H H 8.224 0.02 1 808 . 94 SER CA C 60.728 . 1 809 . 94 SER HA H 4.244 0.02 1 810 . 94 SER CB C 62.102 . 1 811 . 94 SER HB3 H 4.517 0.02 1 812 . 94 SER HB2 H 4.517 0.02 1 813 . 94 SER C C 177.021 . 1 814 . 95 GLU N N 124.879 0.4 1 815 . 95 GLU H H 7.973 0.02 1 816 . 95 GLU CA C 59.201 . 1 817 . 95 GLU HA H 4.301 0.02 1 818 . 95 GLU CB C 29.786 . 1 819 . 95 GLU HB3 H 2.142 0.02 2 820 . 95 GLU HB2 H 2.079 0.02 2 821 . 95 GLU CG C 37.031 . 1 822 . 95 GLU HG3 H 2.236 0.02 2 823 . 95 GLU HG2 H 2.340 0.02 2 824 . 95 GLU C C 177.141 . 1 825 . 96 LEU N N 123.030 0.4 1 826 . 96 LEU H H 7.223 0.02 1 827 . 96 LEU CA C 58.471 . 1 828 . 96 LEU HA H 4.128 0.02 1 829 . 96 LEU CB C 41.730 . 1 830 . 96 LEU HB3 H 1.544 0.02 2 831 . 96 LEU HB2 H 2.409 0.02 2 832 . 96 LEU CG C 26.233 . 1 833 . 96 LEU HG H 2.400 0.02 1 834 . 96 LEU CD1 C 23.367 . 1 835 . 96 LEU HD1 H 0.789 0.02 2 836 . 96 LEU CD2 C 22.983 . 1 837 . 96 LEU HD2 H 0.927 0.02 2 838 . 96 LEU C C 174.694 . 1 839 . 97 ASP N N 119.034 0.4 1 840 . 97 ASP H H 8.337 0.02 1 841 . 97 ASP CA C 57.205 . 1 842 . 97 ASP HA H 4.325 0.02 1 843 . 97 ASP CB C 39.720 . 1 844 . 97 ASP HB3 H 2.843 0.02 1 845 . 97 ASP HB2 H 2.843 0.02 1 846 . 97 ASP C C 175.948 . 1 847 . 98 ALA N N 120.560 0.4 1 848 . 98 ALA H H 8.009 0.02 1 849 . 98 ALA CA C 54.818 . 1 850 . 98 ALA HA H 4.234 0.02 1 851 . 98 ALA CB C 18.070 . 1 852 . 98 ALA HB H 1.573 0.02 1 853 . 98 ALA C C 176.366 . 1 854 . 99 TRP N N 123.568 0.4 1 855 . 99 TRP H H 7.979 0.02 1 856 . 99 TRP CA C 62.741 . 1 857 . 99 TRP HA H 3.934 0.02 1 858 . 99 TRP CB C 29.786 . 1 859 . 99 TRP HB3 H 3.580 0.02 2 860 . 99 TRP HB2 H 3.469 0.02 2 861 . 99 TRP HD1 H 7.260 0.02 1 862 . 99 TRP NE1 N 128.600 0.4 1 863 . 99 TRP HE1 H 10.270 0.02 3 864 . 99 TRP CZ2 C 112.310 . 3 865 . 99 TRP HZ2 H 7.270 0.02 3 866 . 99 TRP CH2 C 122.280 . 1 867 . 99 TRP HH2 H 6.910 0.02 1 868 . 99 TRP CZ3 C 119.570 . 3 869 . 99 TRP HZ3 H 6.940 0.02 3 870 . 99 TRP CE3 C 119.790 . 3 871 . 99 TRP HE3 H 7.380 0.02 3 872 . 100 MET N N 118.458 0.4 1 873 . 100 MET H H 8.411 0.02 1 874 . 100 MET CA C 58.680 . 1 875 . 100 MET HA H 4.170 0.02 1 876 . 100 MET CB C 32.139 . 1 877 . 100 MET HB3 H 1.608 0.02 2 878 . 100 MET HB2 H 1.600 0.02 2 879 . 100 MET CE C 19.050 . 1 880 . 100 MET HE H 2.040 0.02 1 881 . 100 MET C C 173.955 . 1 882 . 101 GLU N N 118.080 0.4 1 883 . 101 GLU H H 8.756 0.02 1 884 . 101 GLU CA C 59.628 . 1 885 . 101 GLU HA H 3.970 0.02 1 886 . 101 GLU CB C 30.004 . 1 887 . 101 GLU HB3 H 2.125 0.02 2 888 . 101 GLU HB2 H 2.074 0.02 2 889 . 101 GLU CG C 36.113 . 1 890 . 101 GLU HG3 H 2.280 0.02 2 891 . 101 GLU HG2 H 2.270 0.02 2 892 . 101 GLU C C 175.776 . 1 893 . 102 SER N N 109.418 0.4 1 894 . 102 SER H H 7.996 0.02 1 895 . 102 SER CA C 59.900 . 1 896 . 102 SER HA H 4.450 0.02 1 897 . 102 SER CB C 64.600 . 1 898 . 102 SER HB3 H 3.875 0.02 1 899 . 102 SER HB2 H 3.875 0.02 1 900 . 102 SER C C 177.154 . 1 901 . 103 ARG N N 117.611 0.4 1 902 . 103 ARG H H 8.021 0.02 1 903 . 103 ARG CA C 56.698 . 1 904 . 103 ARG HA H 4.497 0.02 1 905 . 103 ARG CB C 32.139 . 1 906 . 103 ARG HB3 H 1.437 0.02 1 907 . 103 ARG HB2 H 1.437 0.02 1 908 . 103 ARG CG C 26.939 . 1 909 . 103 ARG HG3 H 1.055 0.02 2 910 . 103 ARG HG2 H 0.757 0.02 2 911 . 103 ARG CD C 42.157 . 1 912 . 103 ARG HD3 H 3.113 0.02 1 913 . 103 ARG HD2 H 3.113 0.02 1 914 . 103 ARG NE N 85.650 0.4 1 915 . 103 ARG HE H 6.520 0.02 1 916 . 103 ARG C C 178.531 . 1 917 . 104 ILE N N 116.607 0.4 1 918 . 104 ILE H H 7.555 0.02 1 919 . 104 ILE CA C 60.490 . 1 920 . 104 ILE HA H 4.372 0.02 1 921 . 104 ILE CB C 36.534 . 1 922 . 104 ILE HB H 2.478 0.02 1 923 . 104 ILE CG1 C 26.051 . 2 924 . 104 ILE HG13 H 1.821 0.02 1 925 . 104 ILE HG12 H 1.821 0.02 1 926 . 104 ILE CD1 C 9.933 . 1 927 . 104 ILE HD1 H 0.943 0.02 1 928 . 104 ILE CG2 C 18.381 . 1 929 . 104 ILE HG2 H 0.888 0.02 1 930 . 104 ILE C C 179.515 . 1 931 . 105 TYR N N 120.077 0.4 1 932 . 105 TYR H H 8.770 0.02 1 933 . 105 TYR CA C 56.424 . 1 934 . 105 TYR HA H 5.487 0.02 1 935 . 105 TYR CB C 39.665 . 1 936 . 105 TYR HB3 H 3.190 0.02 1 937 . 105 TYR HB2 H 3.190 0.02 1 938 . 105 TYR CD1 C 131.330 . 3 939 . 105 TYR HD1 H 6.640 0.02 3 940 . 105 TYR CE1 C 116.120 . 3 941 . 105 TYR HE1 H 6.880 0.02 3 942 . 105 TYR C C 180.475 . 1 943 . 106 PRO CA C 65.730 . 1 944 . 106 PRO HA H 4.334 0.02 1 945 . 106 PRO CB C 31.350 . 1 946 . 106 PRO HB3 H 2.378 0.02 1 947 . 106 PRO HB2 H 2.378 0.02 1 948 . 106 PRO CG C 28.760 . 1 949 . 106 PRO HG3 H 1.930 0.02 1 950 . 106 PRO HG2 H 1.930 0.02 1 951 . 106 PRO CD C 51.360 . 1 952 . 106 PRO HD3 H 3.860 0.02 2 953 . 106 PRO HD2 H 3.040 0.02 2 954 . 107 VAL N N 115.773 0.4 1 955 . 107 VAL H H 6.810 0.02 1 956 . 107 VAL CA C 64.966 . 1 957 . 107 VAL HA H 3.500 0.02 1 958 . 107 VAL CB C 31.770 . 1 959 . 107 VAL HB H 2.034 0.02 1 960 . 107 VAL CG2 C 21.502 . 1 961 . 107 VAL HG2 H 0.721 0.02 2 962 . 107 VAL CG1 C 22.160 . 1 963 . 107 VAL HG1 H 0.627 0.02 2 964 . 107 VAL C C 176.022 . 1 965 . 108 MET N N 113.035 0.4 1 966 . 108 MET H H 7.423 0.02 1 967 . 108 MET CA C 54.630 . 1 968 . 108 MET HA H 4.313 0.02 1 969 . 108 MET CB C 29.554 . 1 970 . 108 MET HB3 H 2.511 0.02 1 971 . 108 MET HB2 H 2.511 0.02 1 972 . 108 MET CG C 29.550 . 1 973 . 108 MET HG3 H 2.855 0.02 1 974 . 108 MET HG2 H 2.855 0.02 1 975 . 108 MET CE C 14.364 . 1 976 . 108 MET HE H 1.440 0.02 1 977 . 108 MET C C 177.596 . 1 978 . 109 SER N N 111.176 0.4 1 979 . 109 SER H H 7.329 0.02 1 980 . 109 SER CA C 59.887 . 1 981 . 109 SER HA H 4.241 0.02 1 982 . 109 SER CB C 63.764 . 1 983 . 109 SER HB3 H 3.895 0.02 1 984 . 109 SER HB2 H 3.895 0.02 1 985 . 109 SER C C 177.326 . 1 986 . 110 ASP N N 120.568 0.4 1 987 . 110 ASP H H 7.527 0.02 1 988 . 110 ASP CA C 57.397 . 1 989 . 110 ASP HA H 4.720 0.02 1 990 . 110 ASP CB C 42.529 . 1 991 . 110 ASP HB3 H 2.730 0.02 2 992 . 110 ASP HB2 H 2.500 0.02 2 993 . 110 ASP C C 180.671 . 1 994 . 111 ILE N N 122.800 0.4 1 995 . 111 ILE H H 8.564 0.02 1 996 . 111 ILE CA C 58.216 . 1 997 . 111 ILE HA H 4.532 0.02 1 998 . 111 ILE CB C 38.248 . 1 999 . 111 ILE HB H 1.950 0.02 1 1000 . 111 ILE HG13 H 1.690 0.02 1 1001 . 111 ILE HG12 H 1.690 0.02 1 1002 . 111 ILE CD1 C 14.634 . 1 1003 . 111 ILE HD1 H 0.827 0.02 1 1004 . 111 ILE CG2 C 20.165 . 1 1005 . 111 ILE HG2 H 0.927 0.02 1 1006 . 112 PRO CA C 65.460 . 1 1007 . 112 PRO HA H 4.255 0.02 1 1008 . 112 PRO CB C 31.640 . 1 1009 . 112 PRO HB3 H 2.360 0.02 2 1010 . 112 PRO HB2 H 1.920 0.02 2 1011 . 112 PRO CG C 29.887 . 1 1012 . 112 PRO HG3 H 2.060 0.02 2 1013 . 112 PRO HG2 H 1.990 0.02 2 1014 . 112 PRO CD C 50.979 . 1 1015 . 112 PRO HD3 H 3.796 0.02 2 1016 . 112 PRO HD2 H 3.650 0.02 2 1017 . 113 ALA N N 116.970 0.4 1 1018 . 113 ALA H H 8.465 0.02 1 1019 . 113 ALA CA C 54.458 . 1 1020 . 113 ALA HA H 4.166 0.02 1 1021 . 113 ALA CB C 18.955 . 1 1022 . 113 ALA HB H 1.397 0.02 1 1023 . 113 ALA C C 176.588 . 1 1024 . 114 LEU N N 114.590 0.4 1 1025 . 114 LEU H H 7.510 0.02 1 1026 . 114 LEU CA C 56.708 . 1 1027 . 114 LEU HA H 4.107 0.02 1 1028 . 114 LEU CB C 41.830 . 1 1029 . 114 LEU HB3 H 1.812 0.02 2 1030 . 114 LEU HB2 H 1.437 0.02 2 1031 . 114 LEU CG C 27.202 . 1 1032 . 114 LEU HG H 1.523 0.02 1 1033 . 114 LEU CD1 C 24.220 . 1 1034 . 114 LEU HD1 H 0.817 0.02 2 1035 . 114 LEU CD2 C 24.220 . 1 1036 . 114 LEU HD2 H 0.710 0.02 2 1037 . 114 LEU C C 174.817 . 1 1038 . 115 SER N N 114.429 0.4 1 1039 . 115 SER H H 7.931 0.02 1 1040 . 115 SER CA C 60.028 . 1 1041 . 115 SER HA H 4.111 0.02 1 1042 . 115 SER CB C 64.351 . 1 1043 . 115 SER HB3 H 3.900 0.02 1 1044 . 115 SER HB2 H 3.900 0.02 1 1045 . 115 SER C C 176.243 . 1 1046 . 116 ASP N N 116.879 0.4 1 1047 . 116 ASP H H 7.765 0.02 1 1048 . 116 ASP CA C 55.704 . 1 1049 . 116 ASP HA H 4.628 0.02 1 1050 . 116 ASP CB C 41.153 . 1 1051 . 116 ASP HB3 H 2.707 0.02 2 1052 . 116 ASP HB2 H 2.569 0.02 2 1053 . 116 ASP C C 179.417 . 1 1054 . 117 LEU N N 117.441 0.4 1 1055 . 117 LEU H H 7.736 0.02 1 1056 . 117 LEU CA C 56.124 . 1 1057 . 117 LEU HA H 4.448 0.02 1 1058 . 117 LEU CB C 45.914 . 1 1059 . 117 LEU HB3 H 1.901 0.02 2 1060 . 117 LEU HB2 H 1.420 0.02 2 1061 . 117 LEU CG C 26.435 . 1 1062 . 117 LEU HG H 1.794 0.02 1 1063 . 117 LEU CD1 C 26.089 . 1 1064 . 117 LEU HD1 H 0.785 0.02 2 1065 . 117 LEU CD2 C 25.668 . 1 1066 . 117 LEU HD2 H 0.831 0.02 2 1067 . 117 LEU C C 178.015 . 1 1068 . 118 ILE N N 111.329 0.4 1 1069 . 118 ILE H H 7.461 0.02 1 1070 . 118 ILE CA C 59.737 . 1 1071 . 118 ILE HA H 5.057 0.02 1 1072 . 118 ILE CB C 41.386 . 1 1073 . 118 ILE HB H 2.460 0.02 1 1074 . 118 ILE CG1 C 27.860 . 2 1075 . 118 ILE CD1 C 14.750 . 1 1076 . 118 ILE HD1 H 0.771 0.02 1 1077 . 118 ILE CG2 C 19.149 . 1 1078 . 118 ILE HG2 H 0.846 0.02 1 1079 . 118 ILE C C 177.326 . 1 1080 . 119 THR N N 112.865 0.4 1 1081 . 119 THR H H 9.283 0.02 1 1082 . 119 THR CA C 62.424 . 1 1083 . 119 THR HA H 4.520 0.02 1 1084 . 119 THR CB C 69.488 . 1 1085 . 119 THR HB H 4.210 0.02 1 1086 . 119 THR CG2 C 22.414 . 1 1087 . 119 THR HG2 H 1.217 0.02 1 1088 . 119 THR C C 179.540 . 1 1089 . 120 SER N N 113.857 0.4 1 1090 . 120 SER H H 7.705 0.02 1 1091 . 120 SER CA C 58.507 . 1 1092 . 120 SER HA H 4.630 0.02 1 1093 . 120 SER CB C 65.657 . 1 1094 . 120 SER HB3 H 3.956 0.02 2 1095 . 120 SER HB2 H 3.829 0.02 2 1096 . 120 SER C C 179.234 . 1 1097 . 121 MET N N 120.910 0.4 1 1098 . 121 MET H H 8.558 0.02 1 1099 . 121 MET CA C 56.080 . 1 1100 . 121 MET HA H 5.129 0.02 1 1101 . 121 MET CB C 36.063 . 1 1102 . 121 MET HB3 H 1.973 0.02 2 1103 . 121 MET HB2 H 1.827 0.02 2 1104 . 121 MET CG C 31.804 . 1 1105 . 121 MET HG3 H 2.117 0.02 1 1106 . 121 MET HG2 H 2.117 0.02 1 1107 . 121 MET C C 170.712 . 1 1108 . 122 VAL N N 124.871 0.4 1 1109 . 122 VAL H H 8.714 0.02 1 1110 . 122 VAL CA C 60.485 . 1 1111 . 122 VAL HA H 4.538 0.02 1 1112 . 122 VAL CB C 35.393 . 1 1113 . 122 VAL HB H 2.024 0.02 1 1114 . 122 VAL CG2 C 20.695 . 1 1115 . 122 VAL HG2 H 0.963 0.02 1 1116 . 122 VAL CG1 C 20.300 . 1 1117 . 122 VAL HG1 H 0.963 0.02 1 1118 . 122 VAL C C 181.000 . 1 1119 . 123 ALA N N 131.949 0.4 1 1120 . 123 ALA H H 9.097 0.02 1 1121 . 123 ALA CA C 53.877 . 1 1122 . 123 ALA HA H 3.926 0.02 1 1123 . 123 ALA CB C 17.771 . 1 1124 . 123 ALA HB H 1.244 0.02 1 1125 . 123 ALA C C 180.011 . 1 1126 . 124 SER N N 119.020 0.4 1 1127 . 124 SER H H 9.041 0.02 1 1128 . 124 SER CA C 58.282 . 1 1129 . 124 SER HA H 4.610 0.02 1 1130 . 124 SER CB C 64.891 . 1 1131 . 124 SER HB3 H 3.568 0.02 2 1132 . 124 SER HB2 H 3.673 0.02 2 1133 . 124 SER C C 175.307 . 1 1134 . 125 GLY N N 109.258 0.4 1 1135 . 125 GLY H H 7.654 0.02 1 1136 . 125 GLY CA C 45.288 . 1 1137 . 125 GLY HA3 H 4.109 0.02 2 1138 . 125 GLY HA2 H 3.910 0.02 2 1139 . 125 GLY C C 180.401 . 1 1140 . 126 TYR N N 121.097 0.4 1 1141 . 126 TYR H H 8.076 0.02 1 1142 . 126 TYR CA C 57.877 . 1 1143 . 126 TYR HA H 5.244 0.02 1 1144 . 126 TYR CB C 40.334 . 1 1145 . 126 TYR HB3 H 2.764 0.02 2 1146 . 126 TYR HB2 H 2.715 0.02 2 1147 . 126 TYR CD1 C 131.330 . 3 1148 . 126 TYR HD1 H 6.770 0.02 3 1149 . 126 TYR CE1 C 116.120 . 3 1150 . 126 TYR HE1 H 6.820 0.02 3 1151 . 126 TYR C C 170.773 . 1 1152 . 127 ASP N N 124.511 0.4 1 1153 . 127 ASP H H 7.932 0.02 1 1154 . 127 ASP CA C 52.469 . 1 1155 . 127 ASP HA H 4.770 0.02 1 1156 . 127 ASP CB C 45.326 . 1 1157 . 127 ASP HB3 H 2.492 0.02 2 1158 . 127 ASP HB2 H 2.335 0.02 2 1159 . 127 ASP C C 181.286 . 1 1160 . 128 TYR N N 120.456 0.4 1 1161 . 128 TYR H H 8.472 0.02 1 1162 . 128 TYR CA C 56.690 . 1 1163 . 128 TYR HA H 5.486 0.02 1 1164 . 128 TYR CB C 39.675 . 1 1165 . 128 TYR HB3 H 3.210 0.02 2 1166 . 128 TYR HB2 H 2.690 0.02 2 1167 . 128 TYR CD1 C 131.330 . 3 1168 . 128 TYR HD1 H 7.090 0.02 3 1169 . 128 TYR CE1 C 116.120 . 3 1170 . 128 TYR HE1 H 6.770 0.02 3 1171 . 128 TYR C C 180.868 . 1 1172 . 129 ARG N N 122.959 0.4 1 1173 . 129 ARG H H 9.069 0.02 1 1174 . 129 ARG CA C 54.667 . 1 1175 . 129 ARG HA H 4.790 0.02 1 1176 . 129 ARG CB C 32.288 . 1 1177 . 129 ARG HB3 H 1.880 0.02 2 1178 . 129 ARG HB2 H 1.884 0.02 2 1179 . 129 ARG CG C 27.788 . 1 1180 . 129 ARG HG3 H 1.610 0.02 1 1181 . 129 ARG HG2 H 1.610 0.02 1 1182 . 129 ARG CD C 42.507 . 1 1183 . 129 ARG HD3 H 3.410 0.02 1 1184 . 129 ARG HD2 H 3.410 0.02 1 1185 . 129 ARG NE N 85.654 0.4 1 1186 . 129 ARG HE H 8.670 0.02 1 1187 . 129 ARG C C 177.980 . 1 1188 . 130 ARG N N 117.583 0.4 1 1189 . 130 ARG H H 8.463 0.02 1 1190 . 130 ARG CA C 53.920 . 1 1191 . 130 ARG HA H 4.532 0.02 1 1192 . 130 ARG CB C 33.079 . 1 1193 . 130 ARG HB3 H 1.756 0.02 2 1194 . 130 ARG HB2 H 1.611 0.02 2 1195 . 130 ARG CG C 26.435 . 1 1196 . 130 ARG HG3 H 1.520 0.02 1 1197 . 130 ARG HG2 H 1.520 0.02 1 1198 . 130 ARG CD C 42.542 . 1 1199 . 130 ARG HD3 H 3.070 0.02 1 1200 . 130 ARG HD2 H 3.070 0.02 1 1201 . 130 ARG NE N 111.340 0.4 1 1202 . 130 ARG HE H 6.990 0.02 1 1203 . 130 ARG C C 180.499 . 1 1204 . 131 ASP N N 117.093 0.4 1 1205 . 131 ASP H H 6.415 0.02 1 1206 . 131 ASP CA C 52.507 . 1 1207 . 131 ASP HA H 3.758 0.02 1 1208 . 131 ASP CB C 39.338 . 1 1209 . 131 ASP HB3 H 2.817 0.02 2 1210 . 131 ASP HB2 H 2.633 0.02 2 1211 . 131 ASP C C 179.958 . 1 1212 . 132 ASP N N 128.341 0.4 1 1213 . 132 ASP H H 8.086 0.02 1 1214 . 132 ASP CA C 55.863 . 1 1215 . 132 ASP HA H 4.330 0.02 1 1216 . 132 ASP CB C 41.059 . 1 1217 . 132 ASP HB3 H 2.670 0.02 2 1218 . 132 ASP HB2 H 2.520 0.02 2 1219 . 132 ASP C C 178.334 . 1 1220 . 133 ASP N N 118.764 0.4 1 1221 . 133 ASP H H 7.996 0.02 1 1222 . 133 ASP CA C 56.552 . 1 1223 . 133 ASP HA H 4.494 0.02 1 1224 . 133 ASP CB C 41.748 . 1 1225 . 133 ASP HB3 H 2.758 0.02 2 1226 . 133 ASP HB2 H 2.731 0.02 2 1227 . 133 ASP C C 178.826 . 1 1228 . 134 ALA N N 119.424 0.4 1 1229 . 134 ALA H H 7.939 0.02 1 1230 . 134 ALA CA C 51.866 . 1 1231 . 134 ALA HA H 4.560 0.02 1 1232 . 134 ALA CB C 20.557 . 1 1233 . 134 ALA HB H 1.472 0.02 1 1234 . 134 ALA C C 177.998 . 1 1235 . 135 GLY N N 107.858 0.4 1 1236 . 135 GLY H H 7.406 0.02 1 1237 . 135 GLY CA C 47.269 . 1 1238 . 135 GLY HA3 H 3.879 0.02 2 1239 . 135 GLY HA2 H 3.719 0.02 2 1240 . 135 GLY C C 176.861 . 1 1241 . 136 LEU N N 118.448 0.4 1 1242 . 136 LEU H H 9.443 0.02 1 1243 . 136 LEU CA C 59.905 . 1 1244 . 136 LEU HA H 4.340 0.02 1 1245 . 136 LEU CB C 42.986 . 1 1246 . 136 LEU HB3 H 1.984 0.02 2 1247 . 136 LEU HB2 H 1.827 0.02 2 1248 . 136 LEU CG C 26.818 . 1 1249 . 136 LEU HG H 1.689 0.02 1 1250 . 136 LEU CD1 C 24.560 . 1 1251 . 136 LEU HD1 H 1.086 0.02 2 1252 . 136 LEU CD2 C 22.930 . 1 1253 . 136 LEU HD2 H 0.978 0.02 2 1254 . 136 LEU C C 179.513 . 1 1255 . 137 TRP N N 114.039 0.4 1 1256 . 137 TRP H H 6.756 0.02 1 1257 . 137 TRP CA C 54.356 . 1 1258 . 137 TRP HA H 5.365 0.02 1 1259 . 137 TRP CB C 33.190 . 1 1260 . 137 TRP HB3 H 3.266 0.02 2 1261 . 137 TRP HB2 H 3.015 0.02 2 1262 . 137 TRP HD1 H 6.940 0.02 1 1263 . 137 TRP NE1 N 130.190 0.4 1 1264 . 137 TRP HE1 H 10.067 0.02 3 1265 . 137 TRP CZ2 C 112.310 . 3 1266 . 137 TRP HZ2 H 7.500 0.02 3 1267 . 137 TRP CH2 C 122.280 . 1 1268 . 137 TRP HH2 H 6.980 0.02 1 1269 . 137 TRP CZ3 C 119.570 . 3 1270 . 137 TRP HZ3 H 6.990 0.02 3 1271 . 137 TRP CE3 C 118.840 . 3 1272 . 137 TRP HE3 H 6.990 0.02 3 1273 . 137 TRP C C 176.881 . 1 1274 . 138 SER N N 117.403 0.4 1 1275 . 138 SER H H 9.247 0.02 1 1276 . 138 SER CA C 58.282 . 1 1277 . 138 SER HA H 5.020 0.02 1 1278 . 138 SER CB C 66.998 . 1 1279 . 138 SER HB3 H 3.880 0.02 2 1280 . 138 SER HB2 H 3.652 0.02 2 1281 . 138 SER C C 179.353 . 1 1282 . 139 SER N N 121.008 0.4 1 1283 . 139 SER H H 9.824 0.02 1 1284 . 139 SER CA C 56.271 . 1 1285 . 139 SER HA H 5.970 0.02 1 1286 . 139 SER CB C 68.147 . 1 1287 . 139 SER HB3 H 3.010 0.02 2 1288 . 139 SER HB2 H 2.980 0.02 2 1289 . 139 SER C C 171.101 . 1 1290 . 140 ALA N N 119.998 0.4 1 1291 . 140 ALA H H 8.107 0.02 1 1292 . 140 ALA CA C 50.525 . 1 1293 . 140 ALA HA H 4.960 0.02 1 1294 . 140 ALA CB C 22.463 . 1 1295 . 140 ALA HB H 1.139 0.02 1 1296 . 140 ALA C C 180.861 . 1 1297 . 141 ASP N N 121.687 0.4 1 1298 . 141 ASP H H 8.771 0.02 1 1299 . 141 ASP CA C 52.728 . 1 1300 . 141 ASP HA H 4.670 0.02 1 1301 . 141 ASP CB C 42.480 . 1 1302 . 141 ASP HB3 H 2.183 0.02 2 1303 . 141 ASP HB2 H 2.656 0.02 2 1304 . 141 ASP C C 180.808 . 1 1305 . 142 LEU N N 133.115 0.4 1 1306 . 142 LEU H H 8.953 0.02 1 1307 . 142 LEU CA C 54.347 . 1 1308 . 142 LEU HA H 4.770 0.02 1 1309 . 142 LEU CB C 44.419 . 1 1310 . 142 LEU HB3 H 1.490 0.02 2 1311 . 142 LEU HB2 H 2.410 0.02 2 1312 . 142 LEU CG C 27.279 . 1 1313 . 142 LEU CD1 C 26.180 . 1 1314 . 142 LEU HD1 H 1.030 0.02 2 1315 . 142 LEU CD2 C 22.600 . 1 1316 . 142 LEU HD2 H 0.928 0.02 2 1317 . 142 LEU C C 179.911 . 1 1318 . 143 THR N N 116.826 0.4 1 1319 . 143 THR H H 8.069 0.02 1 1320 . 143 THR CA C 59.982 . 1 1321 . 143 THR HA H 5.049 0.02 1 1322 . 143 THR CB C 70.805 . 1 1323 . 143 THR HB H 3.416 0.02 1 1324 . 143 THR CG2 C 21.268 . 1 1325 . 143 THR HG2 H 0.380 0.02 1 1326 . 143 THR C C 180.868 . 1 1327 . 144 TYR N N 121.881 0.4 1 1328 . 144 TYR H H 9.181 0.02 1 1329 . 144 TYR CA C 56.583 . 1 1330 . 144 TYR HA H 5.026 0.02 1 1331 . 144 TYR CB C 42.183 . 1 1332 . 144 TYR HB3 H 2.530 0.02 2 1333 . 144 TYR HB2 H 2.630 0.02 2 1334 . 144 TYR CD1 C 131.330 . 3 1335 . 144 TYR HD1 H 6.650 0.02 3 1336 . 144 TYR CE1 C 115.800 . 3 1337 . 144 TYR HE1 H 6.650 0.02 3 1338 . 144 TYR C C 180.250 . 1 1339 . 145 VAL N N 122.255 0.4 1 1340 . 145 VAL H H 9.108 0.02 1 1341 . 145 VAL CA C 62.775 . 1 1342 . 145 VAL HA H 4.638 0.02 1 1343 . 145 VAL CB C 32.434 . 1 1344 . 145 VAL HB H 1.916 0.02 1 1345 . 145 VAL CG2 C 21.833 . 1 1346 . 145 VAL HG2 H 0.955 0.02 2 1347 . 145 VAL CG1 C 20.683 . 1 1348 . 145 VAL HG1 H 0.855 0.02 2 1349 . 145 VAL C C 179.054 . 1 1350 . 146 ILE N N 125.842 0.4 1 1351 . 146 ILE H H 9.328 0.02 1 1352 . 146 ILE CA C 58.622 . 1 1353 . 146 ILE HA H 5.370 0.02 1 1354 . 146 ILE CB C 41.680 . 1 1355 . 146 ILE HB H 1.990 0.02 1 1356 . 146 ILE HG13 H 1.130 0.02 1 1357 . 146 ILE HG12 H 1.130 0.02 1 1358 . 146 ILE CD1 C 15.314 . 1 1359 . 146 ILE HD1 H 0.760 0.02 1 1360 . 146 ILE CG2 C 18.220 . 1 1361 . 146 ILE HG2 H 0.950 0.02 1 1362 . 146 ILE C C 177.539 . 1 1363 . 147 THR N N 113.479 0.4 1 1364 . 147 THR H H 8.236 0.02 1 1365 . 147 THR CA C 60.128 . 1 1366 . 147 THR CB C 71.843 . 1 1367 . 147 THR CG2 C 18.220 . 1 1368 . 147 THR HG2 H 0.830 0.02 1 1369 . 148 TYR CD1 C 130.040 . 3 1370 . 148 TYR HD1 H 7.020 0.02 3 1371 . 148 TYR CE1 C 117.420 . 3 1372 . 148 TYR HE1 H 6.810 0.02 3 1373 . 148 TYR C C 180.430 . 1 stop_ save_