data_5973 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of Dengue Virus Capsid Protein Reveals a New Fold ; _BMRB_accession_number 5973 _BMRB_flat_file_name bmr5973.str _Entry_type original _Submission_date 2003-10-15 _Accession_date 2003-10-15 _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 Ma Lixin . . 2 Jones Christopher T. . 3 Groesch Teresa D. . 4 Kuhn Richard J. . 5 Post Carol B. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 510 "13C chemical shifts" 394 "15N chemical shifts" 104 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-04-07 original author . stop_ _Original_release_date 2004-04-07 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Solution Structure of Dengue Virus Capsid Protein Reveals another Fold' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 14993605 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ma Lixin . . 2 Jones Christopher T. . 3 Groesch Teresa D. . 4 Kuhn Richard J. . 5 Post Carol B. . stop_ _Journal_abbreviation 'Proc. Natl. Acad. Sci. U. S. A.' _Journal_volume 101 _Journal_issue 10 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 3414 _Page_last 3419 _Year 2004 _Details . loop_ _Keyword 'NMR structure of flavivirus core protein' stop_ save_ ################################## # Molecular system description # ################################## save_system_DEN2C _Saveframe_category molecular_system _Mol_system_name 'Dengue type 2 virus capsid protein' _Abbreviation_common DEN2C _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'DEN2C subunit A' $DEN2C_monomer 'DEN2C subunit B' $DEN2C_monomer stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state dimer _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'DEN2C subunit A' 1 'DEN2C subunit B' stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_DEN2C_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'capsid protein of flavivirus' _Abbreviation_common 'Flavi C' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 100 _Mol_residue_sequence ; MNDQRKKARNTPFNMLKRER NRVSTVQQLTKRFSLGMLQG RGPLKLFMALVAFLRFLTIP PTAGILKRWGTIKKSKAINV LRGFRKEIGRMLNILNRRRR ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ASN 3 ASP 4 GLN 5 ARG 6 LYS 7 LYS 8 ALA 9 ARG 10 ASN 11 THR 12 PRO 13 PHE 14 ASN 15 MET 16 LEU 17 LYS 18 ARG 19 GLU 20 ARG 21 ASN 22 ARG 23 VAL 24 SER 25 THR 26 VAL 27 GLN 28 GLN 29 LEU 30 THR 31 LYS 32 ARG 33 PHE 34 SER 35 LEU 36 GLY 37 MET 38 LEU 39 GLN 40 GLY 41 ARG 42 GLY 43 PRO 44 LEU 45 LYS 46 LEU 47 PHE 48 MET 49 ALA 50 LEU 51 VAL 52 ALA 53 PHE 54 LEU 55 ARG 56 PHE 57 LEU 58 THR 59 ILE 60 PRO 61 PRO 62 THR 63 ALA 64 GLY 65 ILE 66 LEU 67 LYS 68 ARG 69 TRP 70 GLY 71 THR 72 ILE 73 LYS 74 LYS 75 SER 76 LYS 77 ALA 78 ILE 79 ASN 80 VAL 81 LEU 82 ARG 83 GLY 84 PHE 85 ARG 86 LYS 87 GLU 88 ILE 89 GLY 90 ARG 91 MET 92 LEU 93 ASN 94 ILE 95 LEU 96 ASN 97 ARG 98 ARG 99 ARG 100 ARG 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 1R6R "Solution Structure Of Dengue Virus Capsid Protein Reveals A New Fold" 100.00 100 100.00 100.00 5.71e-62 DBJ BAA00255 "polyprotein [Dengue virus type 2]" 100.00 779 99.00 100.00 2.34e-57 DBJ BAD36758 "polyprotein [Dengue virus 2]" 100.00 3391 98.00 100.00 2.01e-55 DBJ BAD36759 "polyprotein [Dengue virus 2]" 100.00 3391 98.00 100.00 2.01e-55 DBJ BAD36760 "polyprotein [Dengue virus 2]" 100.00 3391 98.00 100.00 2.01e-55 DBJ BAD42415 "polyprotein [Dengue virus 2]" 100.00 3391 99.00 100.00 5.06e-56 EMBL CAA36004 "unnamed protein product [Dengue virus 2]" 100.00 114 99.00 100.00 1.67e-61 EMBL CAA36005 "unnamed protein product [Dengue virus 2]" 100.00 114 99.00 100.00 1.67e-61 EMBL CAD31751 "DEN2 polyprotein [Dengue virus 2]" 100.00 3391 98.00 100.00 1.27e-55 EMBL CAI92123 "polyprotein [Dengue virus 2]" 100.00 3391 98.00 100.00 1.49e-55 EMBL CAR65133 "polyprotein [Dengue virus 2]" 100.00 3391 98.00 100.00 2.30e-55 GB AAA42941 "viral polyprotein [Dengue virus 2]" 100.00 3391 99.00 100.00 5.26e-56 GB AAA42942 "polyprotein [Dengue virus 2]" 100.00 3391 98.00 100.00 2.30e-55 GB AAA42961 "polyprotein [Dengue virus 2]" 100.00 791 98.00 100.00 9.63e-57 GB AAA42962 "polyprotein [Dengue virus 2]" 100.00 3388 100.00 100.00 6.74e-57 GB AAA73185 "nonstructural protein 5 [Dengue virus 2]" 100.00 3391 98.00 100.00 3.61e-56 REF NP_056776 "Polyprotein [Dengue virus 2]" 100.00 3391 98.00 100.00 1.13e-55 REF NP_739581 "Anchored capsid protein [Dengue virus 2]" 100.00 114 98.00 100.00 7.58e-61 REF NP_739591 "Capsid protein [Dengue virus 2]" 100.00 100 98.00 100.00 1.11e-60 SP P07564 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 98.00 100.00 2.30e-55 SP P12823 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3388 100.00 100.00 6.74e-57 SP P14337 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 98.00 100.00 1.12e-55 SP P14340 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 99.00 100.00 5.26e-56 SP P29990 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Capsid protein C; AltName: Full=Core protein; Contains: RecName: Full" 100.00 3391 98.00 100.00 3.61e-56 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $DEN2C_monomer 'Dengue virus' 12637 Viruses . Flavivirus 'dengue virus' PR-159S1 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 $DEN2C_monomer 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_13C-denC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $DEN2C_monomer 1.6 mM '[U-13C; U-15N]' stop_ save_ save_15N-denC _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $DEN2C_monomer . mM 2.0 4.0 [U-15N] stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task 'data process' stop_ _Details . save_ save_Sparky _Saveframe_category software _Name Sparky _Version . loop_ _Task 'peak assignment' stop_ _Details ; Goddard, T.D. and Kneller, D.G., SPARKY3, University of California, San Francisco. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCACB_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label . save_ save_CBCA(CO)NH_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_C(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _Sample_label . save_ save_HC(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _Sample_label . save_ save_HCCHTOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _Sample_label . save_ save_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _Sample_label . save_ save_hbCBcgcdHD_7 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdHD _Sample_label . save_ save_hbCBcgcdHDHE_8 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdHDHE _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name C(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name HC(CO)NH _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HCCHTOCSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdHD _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name hbCBcgcdHDHE _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.0 0.2 n/a temperature 300 1 K 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 DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 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_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $13C-denC $15N-denC stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'DEN2C subunit A' _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 ASN CA C 53.764 . . 2 . 2 ASN CB C 39.072 . . 3 . 2 ASN HA H 4.870 . . 4 . 2 ASN HB2 H 2.915 . . 5 . 3 ASP C C 174.675 . . 6 . 3 ASP CA C 54.877 . . 7 . 3 ASP CB C 41.485 . . 8 . 3 ASP HA H 4.626 . . 9 . 3 ASP HB2 H 2.755 . . 10 . 3 ASP HB3 H 2.728 . . 11 . 3 ASP H H 8.524 . . 12 . 3 ASP N N 121.349 . . 13 . 4 GLN C C 176.550 . . 14 . 4 GLN CA C 56.731 . . 15 . 4 GLN CB C 29.466 . . 16 . 4 GLN CG C 34.256 . . 17 . 4 GLN HA H 4.341 . . 18 . 4 GLN HB2 H 2.239 . . 19 . 4 GLN HB3 H 2.075 . . 20 . 4 GLN HE21 H 7.604 . . 21 . 4 GLN HE22 H 6.947 . . 22 . 4 GLN HG2 H 2.448 . . 23 . 4 GLN H H 8.539 . . 24 . 4 GLN N N 121.097 . . 25 . 4 GLN NE2 N 112.565 . . 26 . 5 ARG C C 176.702 . . 27 . 5 ARG CA C 57.026 . . 28 . 5 ARG CB C 30.952 . . 29 . 5 ARG CD C 43.780 . . 30 . 5 ARG CG C 27.539 . . 31 . 5 ARG HA H 4.338 . . 32 . 5 ARG HB2 H 1.906 . . 33 . 5 ARG HB3 H 1.711 . . 34 . 5 ARG HD2 H 3.291 . . 35 . 5 ARG HG2 H 1.433 . . 36 . 5 ARG H H 8.349 . . 37 . 5 ARG N N 121.303 . . 38 . 6 LYS C C 176.705 . . 39 . 6 LYS CA C 56.940 . . 40 . 6 LYS CB C 33.381 . . 41 . 6 LYS CD C 25.279 . . 42 . 6 LYS CE C 40.707 . . 43 . 6 LYS CG C 29.485 . . 44 . 6 LYS HA H 4.345 . . 45 . 6 LYS HB2 H 1.877 . . 46 . 6 LYS HB3 H 1.757 . . 47 . 6 LYS HE2 H 3.094 . . 48 . 6 LYS HG2 H 1.500 . . 49 . 6 LYS H H 8.267 . . 50 . 6 LYS N N 121.963 . . 51 . 7 LYS C C 176.460 . . 52 . 7 LYS CA C 56.744 . . 53 . 7 LYS CB C 33.529 . . 54 . 7 LYS CD C 29.479 . . 55 . 7 LYS CE C 40.806 . . 56 . 7 LYS CG C 25.116 . . 57 . 7 LYS HA H 4.347 . . 58 . 7 LYS HB2 H 1.875 . . 59 . 7 LYS HD2 H 1.770 . . 60 . 7 LYS HE2 H 3.068 . . 61 . 7 LYS HG2 H 1.530 . . 62 . 7 LYS H H 8.283 . . 63 . 7 LYS N N 122.618 . . 64 . 8 ALA C C 177.732 . . 65 . 8 ALA CA C 52.787 . . 66 . 8 ALA CB C 19.602 . . 67 . 8 ALA HA H 4.366 . . 68 . 8 ALA HB H 1.470 . . 69 . 8 ALA H H 8.341 . . 70 . 8 ALA N N 125.621 . . 71 . 9 ARG C C 176.169 . . 72 . 9 ARG CA C 56.535 . . 73 . 9 ARG CB C 31.362 . . 74 . 9 ARG CD C 43.735 . . 75 . 9 ARG CG C 27.453 . . 76 . 9 ARG HA H 4.397 . . 77 . 9 ARG HB2 H 1.885 . . 78 . 9 ARG HB3 H 1.716 . . 79 . 9 ARG HD2 H 3.260 . . 80 . 9 ARG H H 8.378 . . 81 . 9 ARG N N 120.463 . . 82 . 10 ASN C C 174.869 . . 83 . 10 ASN H H 8.614 . . 84 . 10 ASN N N 120.092 . . 85 . 12 PRO C C 175.717 . . 86 . 12 PRO CA C 63.919 . . 87 . 12 PRO CB C 32.176 . . 88 . 12 PRO CD C 51.232 . . 89 . 12 PRO CG C 27.399 . . 90 . 12 PRO HA H 4.450 . . 91 . 12 PRO HB2 H 1.923 . . 92 . 12 PRO HD2 H 3.861 . . 93 . 12 PRO HD3 H 3.722 . . 94 . 12 PRO HG2 H 2.244 . . 95 . 12 PRO HG3 H 2.006 . . 96 . 13 PHE C C 180.272 . . 97 . 13 PHE CA C 59.128 . . 98 . 13 PHE CB C 39.895 . . 99 . 13 PHE CD1 C 128.690 . . 100 . 13 PHE CE1 C 128.160 . . 101 . 13 PHE HA H 4.478 . . 102 . 13 PHE HB2 H 3.133 . . 103 . 13 PHE HD1 H 6.958 . . 104 . 13 PHE HE1 H 6.320 . . 105 . 13 PHE H H 7.573 . . 106 . 13 PHE HZ H 6.501 . . 107 . 13 PHE N N 124.006 . . 108 . 14 ASN C C 175.150 . . 109 . 14 ASN CA C 53.732 . . 110 . 14 ASN CB C 39.125 . . 111 . 14 ASN HA H 4.754 . . 112 . 14 ASN HB2 H 2.891 . . 113 . 14 ASN HD21 H 7.710 . . 114 . 14 ASN HD22 H 7.024 . . 115 . 14 ASN H H 8.303 . . 116 . 14 ASN N N 119.775 . . 117 . 14 ASN ND2 N 112.925 . . 118 . 15 MET C C 176.200 . . 119 . 15 MET CA C 56.381 . . 120 . 15 MET CB C 32.997 . . 121 . 15 MET HA H 4.455 . . 122 . 15 MET HB2 H 2.162 . . 123 . 15 MET HB3 H 2.048 . . 124 . 15 MET HG2 H 2.654 . . 125 . 15 MET HG3 H 2.599 . . 126 . 15 MET H H 8.233 . . 127 . 15 MET N N 120.641 . . 128 . 16 LEU C C 177.306 . . 129 . 16 LEU CA C 56.018 . . 130 . 16 LEU CB C 42.578 . . 131 . 16 LEU CD2 C 23.975 . . 132 . 16 LEU CG C 30.773 . . 133 . 16 LEU HA H 4.363 . . 134 . 16 LEU HB2 H 1.663 . . 135 . 16 LEU HD1 H 0.964 . . 136 . 16 LEU HG H 1.476 . . 137 . 16 LEU H H 8.108 . . 138 . 16 LEU N N 122.380 . . 139 . 17 LYS C C 176.289 . . 140 . 17 LYS CA C 57.073 . . 141 . 17 LYS CB C 31.521 . . 142 . 17 LYS HA H 4.341 . . 143 . 17 LYS HB2 H 1.826 . . 144 . 17 LYS HD2 H 1.718 . . 145 . 17 LYS H H 8.200 . . 146 . 17 LYS N N 121.939 . . 147 . 18 ARG CA C 56.727 . . 148 . 18 ARG CB C 31.228 . . 149 . 18 ARG CD C 43.742 . . 150 . 18 ARG CG C 27.515 . . 151 . 18 ARG HA H 4.396 . . 152 . 18 ARG HB2 H 1.877 . . 153 . 18 ARG HB3 H 1.707 . . 154 . 18 ARG HD2 H 3.262 . . 155 . 18 ARG H H 8.400 . . 156 . 18 ARG N N 121.700 . . 157 . 19 GLU CA C 56.767 . . 158 . 19 GLU CB C 30.965 . . 159 . 19 GLU CG C 27.532 . . 160 . 19 GLU HA H 4.822 . . 161 . 19 GLU HB2 H 2.343 . . 162 . 19 GLU HB3 H 2.129 . . 163 . 19 GLU HG2 H 3.510 . . 164 . 19 GLU H H 8.532 . . 165 . 19 GLU N N 122.557 . . 166 . 20 ARG C C 176.209 . . 167 . 20 ARG CA C 56.866 . . 168 . 20 ARG CB C 31.106 . . 169 . 20 ARG HA H 4.365 . . 170 . 20 ARG HB2 H 1.901 . . 171 . 20 ARG HB3 H 1.710 . . 172 . 20 ARG HD2 H 3.284 . . 173 . 20 ARG H H 8.472 . . 174 . 20 ARG N N 122.046 . . 175 . 21 ASN C C 174.870 . . 176 . 21 ASN CA C 53.748 . . 177 . 21 ASN CB C 39.250 . . 178 . 21 ASN HA H 4.736 . . 179 . 21 ASN HB2 H 2.818 . . 180 . 21 ASN HD21 H 7.666 . . 181 . 21 ASN HD22 H 6.959 . . 182 . 21 ASN H H 8.492 . . 183 . 21 ASN N N 119.285 . . 184 . 21 ASN ND2 N 112.306 . . 185 . 22 ARG C C 176.864 . . 186 . 22 ARG CA C 56.878 . . 187 . 22 ARG CB C 31.436 . . 188 . 22 ARG CD C 43.616 . . 189 . 22 ARG CG C 27.677 . . 190 . 22 ARG HA H 4.419 . . 191 . 22 ARG HB2 H 1.846 . . 192 . 22 ARG HB3 H 1.655 . . 193 . 22 ARG HD2 H 3.257 . . 194 . 22 ARG H H 8.241 . . 195 . 22 ARG N N 121.817 . . 196 . 23 VAL C C 175.368 . . 197 . 23 VAL CA C 60.411 . . 198 . 23 VAL CB C 35.609 . . 199 . 23 VAL CG1 C 22.149 . . 200 . 23 VAL CG2 C 19.477 . . 201 . 23 VAL HA H 4.850 . . 202 . 23 VAL HB H 2.288 . . 203 . 23 VAL HG1 H 0.921 . . 204 . 23 VAL HG2 H 0.904 . . 205 . 23 VAL H H 7.929 . . 206 . 23 VAL N N 116.054 . . 207 . 24 SER C C 174.968 . . 208 . 24 SER CA C 58.330 . . 209 . 24 SER CB C 65.670 . . 210 . 24 SER HA H 4.942 . . 211 . 24 SER HB2 H 3.901 . . 212 . 24 SER HB3 H 3.487 . . 213 . 24 SER H H 8.078 . . 214 . 24 SER N N 119.778 . . 215 . 25 THR CA C 62.176 . . 216 . 25 THR CB C 69.577 . . 217 . 25 THR CG2 C 21.981 . . 218 . 25 THR HA H 4.380 . . 219 . 25 THR HB H 4.232 . . 220 . 25 THR HG2 H 1.386 . . 221 . 25 THR H H 9.082 . . 222 . 25 THR N N 121.693 . . 223 . 26 VAL CA C 67.279 . . 224 . 26 VAL CB C 31.894 . . 225 . 26 VAL CG1 C 21.861 . . 226 . 26 VAL CG2 C 23.565 . . 227 . 26 VAL HA H 3.641 . . 228 . 26 VAL HB H 2.185 . . 229 . 26 VAL HG1 H 1.075 . . 230 . 26 VAL HG2 H 1.212 . . 231 . 26 VAL H H 8.470 . . 232 . 26 VAL N N 123.140 . . 233 . 27 GLN CA C 59.928 . . 234 . 27 GLN CB C 28.390 . . 235 . 27 GLN CG C 34.703 . . 236 . 27 GLN HA H 4.130 . . 237 . 27 GLN HB2 H 2.095 . . 238 . 27 GLN HB3 H 2.194 . . 239 . 27 GLN HE21 H 7.641 . . 240 . 27 GLN HE22 H 6.971 . . 241 . 27 GLN HG2 H 2.552 . . 242 . 27 GLN H H 8.660 . . 243 . 27 GLN N N 120.439 . . 244 . 27 GLN NE2 N 111.932 . . 245 . 28 GLN C C 179.585 . . 246 . 28 GLN CA C 59.026 . . 247 . 28 GLN CB C 28.864 . . 248 . 28 GLN CG C 34.814 . . 249 . 28 GLN HA H 4.048 . . 250 . 28 GLN HB2 H 2.482 . . 251 . 28 GLN HE21 H 7.256 . . 252 . 28 GLN HE22 H 6.996 . . 253 . 28 GLN HG2 H 2.572 . . 254 . 28 GLN H H 7.900 . . 255 . 28 GLN N N 118.559 . . 256 . 28 GLN NE2 N 111.267 . . 257 . 29 LEU C C 178.734 . . 258 . 29 LEU CD2 C 24.340 . . 259 . 29 LEU HA H 4.072 . . 260 . 29 LEU HD1 H 1.066 . . 261 . 29 LEU HD2 H 0.947 . . 262 . 29 LEU H H 7.977 . . 263 . 29 LEU N N 118.931 . . 264 . 30 THR C C 178.152 . . 265 . 30 THR CA C 66.936 . . 266 . 30 THR CB C 68.996 . . 267 . 30 THR CG2 C 21.848 . . 268 . 30 THR HA H 3.956 . . 269 . 30 THR HB H 4.311 . . 270 . 30 THR HG2 H 1.349 . . 271 . 30 THR H H 8.560 . . 272 . 30 THR N N 113.885 . . 273 . 31 LYS C C 177.014 . . 274 . 31 LYS CA C 58.246 . . 275 . 31 LYS CB C 32.708 . . 276 . 31 LYS HA H 4.133 . . 277 . 31 LYS HB2 H 1.957 . . 278 . 31 LYS HG2 H 1.763 . . 279 . 31 LYS HG3 H 1.602 . . 280 . 31 LYS H H 7.361 . . 281 . 31 LYS N N 119.053 . . 282 . 32 ARG C C 175.928 . . 283 . 32 ARG CA C 56.874 . . 284 . 32 ARG CB C 30.643 . . 285 . 32 ARG CD C 43.913 . . 286 . 32 ARG CG C 26.370 . . 287 . 32 ARG HA H 4.136 . . 288 . 32 ARG HB2 H 1.881 . . 289 . 32 ARG HB3 H 1.644 . . 290 . 32 ARG HD2 H 3.052 . . 291 . 32 ARG HE H 7.173 . . 292 . 32 ARG H H 7.532 . . 293 . 32 ARG N N 116.914 . . 294 . 32 ARG NE N 84.246 . . 295 . 33 PHE C C 174.828 . . 296 . 33 PHE CB C 40.481 . . 297 . 33 PHE CD1 C 131.775 . . 298 . 33 PHE CE1 C 131.733 . . 299 . 33 PHE CZ C 129.961 . . 300 . 33 PHE HA H 4.780 . . 301 . 33 PHE HB2 H 2.867 . . 302 . 33 PHE HB3 H 2.773 . . 303 . 33 PHE HD1 H 7.345 . . 304 . 33 PHE HE1 H 7.438 . . 305 . 33 PHE H H 8.695 . . 306 . 33 PHE HZ H 6.765 . . 307 . 33 PHE N N 120.520 . . 308 . 34 SER CA C 57.555 . . 309 . 34 SER CB C 65.869 . . 310 . 34 SER HA H 4.568 . . 311 . 34 SER HB2 H 4.323 . . 312 . 34 SER HB3 H 4.058 . . 313 . 34 SER H H 8.342 . . 314 . 34 SER N N 122.118 . . 315 . 36 GLY CA C 47.440 . . 316 . 36 GLY HA2 H 3.853 . . 317 . 36 GLY HA3 H 3.986 . . 318 . 36 GLY H H 8.413 . . 319 . 36 GLY N N 104.990 . . 320 . 37 MET CA C 58.508 . . 321 . 37 MET CB C 39.589 . . 322 . 37 MET CE C 17.658 . . 323 . 37 MET HA H 4.043 . . 324 . 37 MET HB2 H 3.193 . . 325 . 37 MET HB3 H 2.721 . . 326 . 37 MET HE H 2.010 . . 327 . 37 MET HG2 H 2.643 . . 328 . 37 MET H H 8.478 . . 329 . 37 MET N N 118.771 . . 330 . 38 LEU CA C 57.363 . . 331 . 38 LEU CB C 41.664 . . 332 . 38 LEU CD1 C 26.903 . . 333 . 38 LEU HA H 4.228 . . 334 . 38 LEU HB2 H 1.624 . . 335 . 38 LEU HD1 H 0.944 . . 336 . 38 LEU H H 8.424 . . 337 . 38 LEU N N 120.427 . . 338 . 39 GLN CA C 55.610 . . 339 . 39 GLN CB C 29.745 . . 340 . 39 GLN HA H 4.603 . . 341 . 39 GLN HB2 H 2.510 . . 342 . 39 GLN HG2 H 1.211 . . 343 . 39 GLN HG3 H 1.061 . . 344 . 39 GLN H H 7.604 . . 345 . 39 GLN N N 114.958 . . 346 . 40 GLY CA C 46.092 . . 347 . 40 GLY HA2 H 4.037 . . 348 . 40 GLY H H 8.124 . . 349 . 40 GLY N N 106.107 . . 350 . 41 ARG CA C 55.921 . . 351 . 41 ARG CB C 27.953 . . 352 . 41 ARG CD C 44.002 . . 353 . 41 ARG CG C 31.719 . . 354 . 41 ARG HA H 4.479 . . 355 . 41 ARG HB2 H 1.583 . . 356 . 41 ARG HD2 H 3.181 . . 357 . 41 ARG HG2 H 1.830 . . 358 . 41 ARG H H 7.895 . . 359 . 41 ARG N N 122.656 . . 360 . 42 GLY CA C 44.126 . . 361 . 42 GLY HA2 H 4.012 . . 362 . 42 GLY HA3 H 4.695 . . 363 . 42 GLY H H 8.705 . . 364 . 42 GLY N N 109.269 . . 365 . 43 PRO C C 178.213 . . 366 . 43 PRO CA C 63.111 . . 367 . 43 PRO CB C 32.712 . . 368 . 43 PRO CD C 50.022 . . 369 . 43 PRO CG C 28.006 . . 370 . 43 PRO HA H 4.638 . . 371 . 43 PRO HB2 H 2.633 . . 372 . 43 PRO HB3 H 2.065 . . 373 . 43 PRO HD2 H 3.617 . . 374 . 43 PRO HD3 H 3.855 . . 375 . 43 PRO HG2 H 2.213 . . 376 . 44 LEU C C 176.590 . . 377 . 44 LEU CA C 59.172 . . 378 . 44 LEU CB C 41.883 . . 379 . 44 LEU CD1 C 24.430 . . 380 . 44 LEU CD2 C 26.514 . . 381 . 44 LEU CG C 26.766 . . 382 . 44 LEU HA H 4.390 . . 383 . 44 LEU HB2 H 1.875 . . 384 . 44 LEU HD1 H 1.216 . . 385 . 44 LEU HD2 H 0.973 . . 386 . 44 LEU HG H 1.596 . . 387 . 44 LEU H H 8.743 . . 388 . 44 LEU N N 124.055 . . 389 . 45 LYS C C 177.221 . . 390 . 45 LYS CA C 61.700 . . 391 . 45 LYS CB C 32.717 . . 392 . 45 LYS CG C 25.741 . . 393 . 45 LYS HA H 3.896 . . 394 . 45 LYS HB2 H 1.913 . . 395 . 45 LYS HG2 H 1.579 . . 396 . 45 LYS H H 9.160 . . 397 . 45 LYS N N 117.583 . . 398 . 46 LEU C C 177.131 . . 399 . 46 LEU CA C 58.425 . . 400 . 46 LEU CB C 42.420 . . 401 . 46 LEU CD1 C 26.683 . . 402 . 46 LEU CD2 C 24.623 . . 403 . 46 LEU HA H 4.183 . . 404 . 46 LEU HB2 H 2.049 . . 405 . 46 LEU HB3 H 1.731 . . 406 . 46 LEU HD1 H 1.157 . . 407 . 46 LEU HD2 H 1.090 . . 408 . 46 LEU H H 6.651 . . 409 . 46 LEU N N 117.987 . . 410 . 47 PHE C C 178.901 . . 411 . 47 PHE CA C 61.445 . . 412 . 47 PHE CB C 39.452 . . 413 . 47 PHE CD1 C 132.535 . . 414 . 47 PHE CE1 C 130.846 . . 415 . 47 PHE CZ C 129.762 . . 416 . 47 PHE HA H 4.455 . . 417 . 47 PHE HB2 H 3.104 . . 418 . 47 PHE HD1 H 7.481 . . 419 . 47 PHE HE1 H 7.504 . . 420 . 47 PHE H H 8.187 . . 421 . 47 PHE HZ H 7.770 . . 422 . 47 PHE N N 118.733 . . 423 . 48 MET C C 176.996 . . 424 . 48 MET CA C 56.349 . . 425 . 48 MET CB C 30.785 . . 426 . 48 MET CE C 17.218 . . 427 . 48 MET CG C 32.991 . . 428 . 48 MET HA H 4.245 . . 429 . 48 MET HB2 H 2.377 . . 430 . 48 MET HE H 2.152 . . 431 . 48 MET HG2 H 3.082 . . 432 . 48 MET HG3 H 2.612 . . 433 . 48 MET H H 9.156 . . 434 . 48 MET N N 114.733 . . 435 . 49 ALA CA C 55.871 . . 436 . 49 ALA CB C 18.639 . . 437 . 49 ALA HA H 4.054 . . 438 . 49 ALA HB H 1.550 . . 439 . 49 ALA H H 8.467 . . 440 . 49 ALA N N 114.738 . . 441 . 50 LEU CA C 58.063 . . 442 . 50 LEU CB C 41.717 . . 443 . 50 LEU CD1 C 27.401 . . 444 . 50 LEU CD2 C 23.847 . . 445 . 50 LEU CG C 31.224 . . 446 . 50 LEU HA H 4.125 . . 447 . 50 LEU HB2 H 1.858 . . 448 . 50 LEU HB3 H 2.244 . . 449 . 50 LEU HD1 H 0.979 . . 450 . 50 LEU HD2 H 0.887 . . 451 . 50 LEU HG H 1.593 . . 452 . 50 LEU H H 7.526 . . 453 . 50 LEU N N 114.941 . . 454 . 51 VAL C C 178.177 . . 455 . 51 VAL CA C 67.740 . . 456 . 51 VAL CB C 31.134 . . 457 . 51 VAL CG1 C 23.849 . . 458 . 51 VAL CG2 C 21.762 . . 459 . 51 VAL HA H 3.199 . . 460 . 51 VAL HB H 1.788 . . 461 . 51 VAL HG1 H 0.391 . . 462 . 51 VAL HG2 H 0.347 . . 463 . 51 VAL H H 8.503 . . 464 . 51 VAL N N 118.935 . . 465 . 52 ALA CA C 55.707 . . 466 . 52 ALA CB C 17.644 . . 467 . 52 ALA HA H 3.468 . . 468 . 52 ALA HB H 1.137 . . 469 . 52 ALA H H 8.247 . . 470 . 52 ALA N N 120.556 . . 471 . 53 PHE CA C 62.315 . . 472 . 53 PHE CB C 40.143 . . 473 . 53 PHE CD1 C 129.583 . . 474 . 53 PHE CE1 C 131.371 . . 475 . 53 PHE CZ C 130.520 . . 476 . 53 PHE HA H 3.554 . . 477 . 53 PHE HB2 H 3.017 . . 478 . 53 PHE HB3 H 3.405 . . 479 . 53 PHE HD1 H 7.365 . . 480 . 53 PHE HE1 H 6.921 . . 481 . 53 PHE H H 8.149 . . 482 . 53 PHE HZ H 6.683 . . 483 . 53 PHE N N 117.147 . . 484 . 54 LEU CA C 58.320 . . 485 . 54 LEU CB C 39.810 . . 486 . 54 LEU CD1 C 26.625 . . 487 . 54 LEU CD2 C 22.660 . . 488 . 54 LEU HA H 3.731 . . 489 . 54 LEU HB2 H 1.812 . . 490 . 54 LEU HD1 H 0.842 . . 491 . 54 LEU HD2 H 0.872 . . 492 . 54 LEU HG H 2.210 . . 493 . 54 LEU H H 8.306 . . 494 . 54 LEU N N 115.340 . . 495 . 55 ARG C C 171.478 . . 496 . 55 ARG CA C 59.540 . . 497 . 55 ARG CB C 26.827 . . 498 . 55 ARG CD C 42.848 . . 499 . 55 ARG CG C 29.423 . . 500 . 55 ARG HA H 3.981 . . 501 . 55 ARG HB2 H 1.788 . . 502 . 55 ARG HB3 H 1.977 . . 503 . 55 ARG HD2 H 2.978 . . 504 . 55 ARG HE H 7.746 . . 505 . 55 ARG HG2 H 1.394 . . 506 . 55 ARG H H 8.212 . . 507 . 55 ARG NE N 84.830 . . 508 . 56 PHE C C 177.974 . . 509 . 56 PHE CA C 56.548 . . 510 . 56 PHE CB C 37.236 . . 511 . 56 PHE CD1 C 131.393 . . 512 . 56 PHE CE1 C 130.054 . . 513 . 56 PHE CZ C 130.633 . . 514 . 56 PHE HA H 4.495 . . 515 . 56 PHE HB2 H 3.172 . . 516 . 56 PHE HB3 H 2.654 . . 517 . 56 PHE HD1 H 6.881 . . 518 . 56 PHE HE1 H 6.482 . . 519 . 56 PHE H H 9.242 . . 520 . 56 PHE HZ H 7.071 . . 521 . 56 PHE N N 121.018 . . 522 . 57 LEU C C 176.335 . . 523 . 57 LEU CA C 53.957 . . 524 . 57 LEU CB C 43.003 . . 525 . 57 LEU CD1 C 22.127 . . 526 . 57 LEU CD2 C 26.628 . . 527 . 57 LEU CG C 26.707 . . 528 . 57 LEU HA H 4.388 . . 529 . 57 LEU HB2 H 1.539 . . 530 . 57 LEU HB3 H 1.361 . . 531 . 57 LEU HD1 H 0.746 . . 532 . 57 LEU HD2 H 0.234 . . 533 . 57 LEU HG H 1.337 . . 534 . 57 LEU H H 6.950 . . 535 . 57 LEU N N 115.699 . . 536 . 58 THR C C 173.629 . . 537 . 58 THR CA C 62.621 . . 538 . 58 THR CB C 68.381 . . 539 . 58 THR CG2 C 23.330 . . 540 . 58 THR HA H 3.765 . . 541 . 58 THR HB H 4.483 . . 542 . 58 THR HG2 H 1.312 . . 543 . 58 THR H H 7.867 . . 544 . 58 THR N N 116.195 . . 545 . 59 ILE C C 179.538 . . 546 . 59 ILE CA C 58.359 . . 547 . 59 ILE CB C 40.341 . . 548 . 59 ILE CD1 C 14.236 . . 549 . 59 ILE CG2 C 17.314 . . 550 . 59 ILE HA H 4.369 . . 551 . 59 ILE HB H 1.549 . . 552 . 59 ILE HD1 H 0.683 . . 553 . 59 ILE HG2 H 0.840 . . 554 . 59 ILE H H 8.281 . . 555 . 59 ILE N N 123.402 . . 556 . 60 PRO CA C 61.599 . . 557 . 60 PRO CD C 51.424 . . 558 . 60 PRO HA H 4.580 . . 559 . 60 PRO HB2 H 2.263 . . 560 . 60 PRO HD2 H 3.491 . . 561 . 60 PRO HD3 H 4.036 . . 562 . 60 PRO HG2 H 1.876 . . 563 . 60 PRO HG3 H 2.011 . . 564 . 61 PRO CA C 62.004 . . 565 . 61 PRO CB C 32.434 . . 566 . 61 PRO CD C 50.029 . . 567 . 61 PRO CG C 27.530 . . 568 . 61 PRO HA H 4.515 . . 569 . 61 PRO HB2 H 2.153 . . 570 . 61 PRO HD2 H 3.734 . . 571 . 61 PRO HD3 H 3.886 . . 572 . 61 PRO HG2 H 1.965 . . 573 . 62 THR C C 176.076 . . 574 . 62 THR CA C 59.950 . . 575 . 62 THR CB C 71.848 . . 576 . 62 THR CG2 C 22.365 . . 577 . 62 THR HA H 5.108 . . 578 . 62 THR HB H 4.908 . . 579 . 62 THR HG2 H 1.254 . . 580 . 62 THR H H 6.108 . . 581 . 62 THR N N 104.829 . . 582 . 63 ALA C C 181.216 . . 583 . 63 ALA CA C 55.830 . . 584 . 63 ALA CB C 18.309 . . 585 . 63 ALA HA H 4.170 . . 586 . 63 ALA HB H 1.612 . . 587 . 63 ALA H H 9.399 . . 588 . 63 ALA N N 123.635 . . 589 . 64 GLY C C 181.228 . . 590 . 64 GLY CA C 47.329 . . 591 . 64 GLY HA2 H 3.926 . . 592 . 64 GLY HA3 H 4.094 . . 593 . 64 GLY H H 9.140 . . 594 . 64 GLY N N 106.728 . . 595 . 65 ILE C C 177.276 . . 596 . 65 ILE CA C 66.025 . . 597 . 65 ILE CB C 38.559 . . 598 . 65 ILE CD1 C 15.562 . . 599 . 65 ILE CG2 C 17.837 . . 600 . 65 ILE HA H 4.092 . . 601 . 65 ILE HB H 1.996 . . 602 . 65 ILE HD1 H 1.085 . . 603 . 65 ILE HG12 H 1.721 . . 604 . 65 ILE HG2 H 1.026 . . 605 . 65 ILE H H 7.420 . . 606 . 65 ILE N N 122.215 . . 607 . 66 LEU C C 179.881 . . 608 . 66 LEU CA C 58.475 . . 609 . 66 LEU CB C 42.213 . . 610 . 66 LEU CD1 C 24.934 . . 611 . 66 LEU CD2 C 24.149 . . 612 . 66 LEU CG C 25.353 . . 613 . 66 LEU HA H 4.207 . . 614 . 66 LEU HB2 H 1.815 . . 615 . 66 LEU HD1 H 1.008 . . 616 . 66 LEU HD2 H 0.949 . . 617 . 66 LEU H H 8.324 . . 618 . 66 LEU N N 120.429 . . 619 . 67 LYS C C 179.623 . . 620 . 67 LYS CA C 59.619 . . 621 . 67 LYS CB C 32.672 . . 622 . 67 LYS CD C 25.155 . . 623 . 67 LYS CG C 29.865 . . 624 . 67 LYS HA H 4.181 . . 625 . 67 LYS HB2 H 2.028 . . 626 . 67 LYS HD2 H 1.794 . . 627 . 67 LYS HE2 H 3.067 . . 628 . 67 LYS HG2 H 1.572 . . 629 . 67 LYS H H 8.396 . . 630 . 67 LYS N N 119.737 . . 631 . 68 ARG C C 178.564 . . 632 . 68 ARG CA C 58.735 . . 633 . 68 ARG CB C 29.517 . . 634 . 68 ARG CD C 43.561 . . 635 . 68 ARG CG C 26.385 . . 636 . 68 ARG HA H 4.195 . . 637 . 68 ARG HB2 H 1.804 . . 638 . 68 ARG HB3 H 1.683 . . 639 . 68 ARG HD2 H 1.977 . . 640 . 68 ARG HD3 H 2.786 . . 641 . 68 ARG HE H 6.412 . . 642 . 68 ARG HG2 H 1.118 . . 643 . 68 ARG HG3 H 0.706 . . 644 . 68 ARG HH11 H 6.215 . . 645 . 68 ARG H H 7.634 . . 646 . 68 ARG N N 120.121 . . 647 . 68 ARG NE N 86.166 . . 648 . 69 TRP C C 176.922 . . 649 . 69 TRP CA C 60.188 . . 650 . 69 TRP CB C 30.142 . . 651 . 69 TRP CD1 C 127.737 . . 652 . 69 TRP CE3 C 121.221 . . 653 . 69 TRP CH2 C 122.981 . . 654 . 69 TRP CZ2 C 114.142 . . 655 . 69 TRP CZ3 C 121.209 . . 656 . 69 TRP HA H 4.700 . . 657 . 69 TRP HB2 H 3.827 . . 658 . 69 TRP HB3 H 3.681 . . 659 . 69 TRP HD1 H 7.394 . . 660 . 69 TRP HE1 H 10.235 . . 661 . 69 TRP HE3 H 7.743 . . 662 . 69 TRP HH2 H 6.931 . . 663 . 69 TRP H H 9.130 . . 664 . 69 TRP HZ2 H 7.382 . . 665 . 69 TRP HZ3 H 6.950 . . 666 . 69 TRP N N 120.879 . . 667 . 69 TRP NE1 N 129.510 . . 668 . 70 GLY C C 176.888 . . 669 . 70 GLY CA C 46.464 . . 670 . 70 GLY HA2 H 4.108 . . 671 . 70 GLY HA3 H 4.054 . . 672 . 70 GLY H H 7.729 . . 673 . 70 GLY N N 102.089 . . 674 . 71 THR C C 175.411 . . 675 . 71 THR CA C 62.099 . . 676 . 71 THR CB C 70.769 . . 677 . 71 THR CG2 C 21.578 . . 678 . 71 THR HA H 4.604 . . 679 . 71 THR HB H 4.492 . . 680 . 71 THR HG2 H 1.267 . . 681 . 71 THR H H 7.878 . . 682 . 71 THR N N 109.040 . . 683 . 72 ILE C C 175.092 . . 684 . 72 ILE CA C 61.883 . . 685 . 72 ILE CB C 39.215 . . 686 . 72 ILE CD1 C 15.254 . . 687 . 72 ILE CG1 C 25.262 . . 688 . 72 ILE CG2 C 19.228 . . 689 . 72 ILE HA H 4.234 . . 690 . 72 ILE HB H 1.884 . . 691 . 72 ILE HD1 H 0.755 . . 692 . 72 ILE HG12 H 1.325 . . 693 . 72 ILE HG13 H 1.189 . . 694 . 72 ILE HG2 H 1.049 . . 695 . 72 ILE H H 7.075 . . 696 . 72 ILE N N 118.614 . . 697 . 73 LYS C C 177.759 . . 698 . 73 LYS CA C 56.566 . . 699 . 73 LYS CB C 32.570 . . 700 . 73 LYS CD C 29.527 . . 701 . 73 LYS CG C 25.783 . . 702 . 73 LYS HA H 4.366 . . 703 . 73 LYS HB2 H 2.002 . . 704 . 73 LYS HB3 H 1.854 . . 705 . 73 LYS HG2 H 1.609 . . 706 . 73 LYS H H 8.558 . . 707 . 73 LYS N N 124.553 . . 708 . 74 LYS C C 177.621 . . 709 . 74 LYS CA C 61.165 . . 710 . 74 LYS CB C 32.562 . . 711 . 74 LYS CD C 30.135 . . 712 . 74 LYS CE C 42.560 . . 713 . 74 LYS CG C 24.883 . . 714 . 74 LYS HA H 3.775 . . 715 . 74 LYS HB2 H 1.860 . . 716 . 74 LYS HB3 H 1.783 . . 717 . 74 LYS HD2 H 1.649 . . 718 . 74 LYS HD3 H 1.576 . . 719 . 74 LYS HE2 H 3.165 . . 720 . 74 LYS HE3 H 2.908 . . 721 . 74 LYS HG2 H 1.340 . . 722 . 74 LYS H H 8.921 . . 723 . 74 LYS N N 127.769 . . 724 . 75 SER C C 177.623 . . 725 . 75 SER CA C 61.919 . . 726 . 75 SER CB C 61.801 . . 727 . 75 SER HA H 4.090 . . 728 . 75 SER HB2 H 3.977 . . 729 . 75 SER H H 8.719 . . 730 . 75 SER N N 113.561 . . 731 . 76 LYS C C 178.765 . . 732 . 76 LYS CA C 58.475 . . 733 . 76 LYS CB C 33.119 . . 734 . 76 LYS CD C 29.544 . . 735 . 76 LYS CG C 25.526 . . 736 . 76 LYS HA H 4.214 . . 737 . 76 LYS HB2 H 1.823 . . 738 . 76 LYS HB3 H 1.635 . . 739 . 76 LYS HE2 H 3.054 . . 740 . 76 LYS H H 6.958 . . 741 . 76 LYS N N 120.597 . . 742 . 77 ALA C C 179.297 . . 743 . 77 ALA CA C 55.778 . . 744 . 77 ALA CB C 20.266 . . 745 . 77 ALA HA H 3.904 . . 746 . 77 ALA HB H 1.478 . . 747 . 77 ALA H H 8.188 . . 748 . 77 ALA N N 122.034 . . 749 . 78 ILE C C 177.597 . . 750 . 78 ILE CA C 66.184 . . 751 . 78 ILE CB C 38.126 . . 752 . 78 ILE CD1 C 14.003 . . 753 . 78 ILE CG1 C 31.342 . . 754 . 78 ILE CG2 C 16.484 . . 755 . 78 ILE HA H 3.519 . . 756 . 78 ILE HB H 1.922 . . 757 . 78 ILE HD1 H 0.782 . . 758 . 78 ILE HG12 H 1.854 . . 759 . 78 ILE HG13 H 0.989 . . 760 . 78 ILE HG2 H 0.900 . . 761 . 78 ILE H H 8.658 . . 762 . 78 ILE N N 118.467 . . 763 . 79 ASN C C 178.834 . . 764 . 79 ASN CA C 57.085 . . 765 . 79 ASN CB C 38.313 . . 766 . 79 ASN HA H 4.430 . . 767 . 79 ASN HB2 H 2.937 . . 768 . 79 ASN HD21 H 7.712 . . 769 . 79 ASN HD22 H 7.002 . . 770 . 79 ASN H H 7.485 . . 771 . 79 ASN N N 117.912 . . 772 . 79 ASN ND2 N 112.902 . . 773 . 80 VAL C C 178.742 . . 774 . 80 VAL CA C 66.100 . . 775 . 80 VAL CB C 31.664 . . 776 . 80 VAL CG1 C 24.169 . . 777 . 80 VAL CG2 C 23.166 . . 778 . 80 VAL HA H 3.501 . . 779 . 80 VAL HB H 1.972 . . 780 . 80 VAL HG1 H 0.306 . . 781 . 80 VAL HG2 H 1.010 . . 782 . 80 VAL H H 7.756 . . 783 . 80 VAL N N 120.117 . . 784 . 81 LEU C C 179.318 . . 785 . 81 LEU CA C 58.014 . . 786 . 81 LEU CB C 41.855 . . 787 . 81 LEU CD1 C 26.759 . . 788 . 81 LEU CG C 33.667 . . 789 . 81 LEU HA H 3.528 . . 790 . 81 LEU HB2 H 2.135 . . 791 . 81 LEU HB3 H 1.317 . . 792 . 81 LEU HD1 H 0.979 . . 793 . 81 LEU HG H 1.768 . . 794 . 81 LEU H H 7.971 . . 795 . 81 LEU N N 119.520 . . 796 . 82 ARG C C 180.159 . . 797 . 82 ARG CA C 61.037 . . 798 . 82 ARG CB C 29.667 . . 799 . 82 ARG CD C 43.829 . . 800 . 82 ARG CG C 30.038 . . 801 . 82 ARG HA H 3.942 . . 802 . 82 ARG HB2 H 2.015 . . 803 . 82 ARG HD2 H 3.251 . . 804 . 82 ARG HG2 H 1.633 . . 805 . 82 ARG H H 8.702 . . 806 . 82 ARG N N 119.919 . . 807 . 83 GLY CA C 47.591 . . 808 . 83 GLY HA2 H 4.063 . . 809 . 83 GLY HA3 H 4.246 . . 810 . 83 GLY H H 7.637 . . 811 . 83 GLY N N 108.408 . . 812 . 84 PHE C C 178.431 . . 813 . 84 PHE CB C 36.143 . . 814 . 84 PHE CD1 C 129.443 . . 815 . 84 PHE CE1 C 126.335 . . 816 . 84 PHE CZ C 129.326 . . 817 . 84 PHE HA H 4.431 . . 818 . 84 PHE HB2 H 3.232 . . 819 . 84 PHE HB3 H 2.440 . . 820 . 84 PHE HD1 H 6.710 . . 821 . 84 PHE HE1 H 7.122 . . 822 . 84 PHE H H 7.977 . . 823 . 84 PHE HZ H 7.347 . . 824 . 84 PHE N N 123.434 . . 825 . 85 ARG C C 179.794 . . 826 . 85 ARG CA C 61.091 . . 827 . 85 ARG CB C 30.645 . . 828 . 85 ARG CD C 44.426 . . 829 . 85 ARG CG C 28.265 . . 830 . 85 ARG HA H 3.944 . . 831 . 85 ARG HB2 H 2.432 . . 832 . 85 ARG HD2 H 3.181 . . 833 . 85 ARG HD3 H 3.316 . . 834 . 85 ARG HG2 H 1.699 . . 835 . 85 ARG HG3 H 1.913 . . 836 . 85 ARG H H 8.731 . . 837 . 85 ARG N N 120.650 . . 838 . 86 LYS C C 179.572 . . 839 . 86 LYS CA C 59.754 . . 840 . 86 LYS CB C 32.504 . . 841 . 86 LYS CG C 29.544 . . 842 . 86 LYS HA H 4.333 . . 843 . 86 LYS HB2 H 2.188 . . 844 . 86 LYS HE2 H 3.106 . . 845 . 86 LYS HE3 H 3.277 . . 846 . 86 LYS H H 8.006 . . 847 . 86 LYS N N 121.076 . . 848 . 87 GLU C C 180.236 . . 849 . 87 GLU CA C 59.221 . . 850 . 87 GLU CB C 32.269 . . 851 . 87 GLU CG C 27.556 . . 852 . 87 GLU HA H 4.618 . . 853 . 87 GLU HB2 H 2.718 . . 854 . 87 GLU HG2 H 1.110 . . 855 . 87 GLU HG3 H 1.468 . . 856 . 87 GLU H H 8.212 . . 857 . 87 GLU N N 121.826 . . 858 . 88 ILE CA C 64.531 . . 859 . 88 ILE CB C 36.474 . . 860 . 88 ILE CD1 C 12.647 . . 861 . 88 ILE CG1 C 29.300 . . 862 . 88 ILE CG2 C 19.026 . . 863 . 88 ILE HA H 4.126 . . 864 . 88 ILE HB H 2.373 . . 865 . 88 ILE HD1 H 1.210 . . 866 . 88 ILE HG12 H 2.057 . . 867 . 88 ILE HG13 H 1.949 . . 868 . 88 ILE HG2 H 1.144 . . 869 . 88 ILE H H 8.634 . . 870 . 88 ILE N N 120.099 . . 871 . 89 GLY CA C 48.029 . . 872 . 89 GLY HA2 H 4.191 . . 873 . 89 GLY HA3 H 3.969 . . 874 . 89 GLY H H 8.155 . . 875 . 89 GLY N N 107.192 . . 876 . 90 ARG C C 178.151 . . 877 . 90 ARG CA C 60.165 . . 878 . 90 ARG CB C 30.191 . . 879 . 90 ARG CD C 43.950 . . 880 . 90 ARG CG C 28.699 . . 881 . 90 ARG HA H 4.280 . . 882 . 90 ARG HB2 H 2.039 . . 883 . 90 ARG HB3 H 2.216 . . 884 . 90 ARG HD2 H 3.374 . . 885 . 90 ARG HG2 H 1.752 . . 886 . 90 ARG H H 8.270 . . 887 . 90 ARG N N 123.382 . . 888 . 91 MET C C 179.592 . . 889 . 91 MET CA C 60.615 . . 890 . 91 MET CB C 35.503 . . 891 . 91 MET CE C 18.480 . . 892 . 91 MET CG C 33.352 . . 893 . 91 MET HA H 4.043 . . 894 . 91 MET HB2 H 2.317 . . 895 . 91 MET HB3 H 2.643 . . 896 . 91 MET HE H 1.777 . . 897 . 91 MET HG2 H 3.130 . . 898 . 91 MET H H 8.411 . . 899 . 91 MET N N 119.467 . . 900 . 92 LEU C C 178.668 . . 901 . 92 LEU CA C 58.831 . . 902 . 92 LEU CB C 42.063 . . 903 . 92 LEU CD1 C 26.698 . . 904 . 92 LEU CD2 C 26.225 . . 905 . 92 LEU CG C 27.655 . . 906 . 92 LEU HA H 3.949 . . 907 . 92 LEU HB2 H 2.185 . . 908 . 92 LEU HB3 H 1.618 . . 909 . 92 LEU HD1 H 1.091 . . 910 . 92 LEU HD2 H 0.955 . . 911 . 92 LEU HG H 1.776 . . 912 . 92 LEU H H 8.645 . . 913 . 92 LEU N N 119.662 . . 914 . 93 ASN C C 177.992 . . 915 . 93 ASN CA C 56.852 . . 916 . 93 ASN CB C 38.674 . . 917 . 93 ASN HA H 4.549 . . 918 . 93 ASN HB2 H 3.103 . . 919 . 93 ASN HB3 H 3.021 . . 920 . 93 ASN HD21 H 7.797 . . 921 . 93 ASN HD22 H 7.013 . . 922 . 93 ASN H H 8.171 . . 923 . 93 ASN N N 118.652 . . 924 . 93 ASN ND2 N 112.632 . . 925 . 94 ILE C C 179.413 . . 926 . 94 ILE CA C 65.569 . . 927 . 94 ILE CB C 38.885 . . 928 . 94 ILE CD1 C 14.304 . . 929 . 94 ILE CG1 C 29.380 . . 930 . 94 ILE CG2 C 17.873 . . 931 . 94 ILE HA H 3.778 . . 932 . 94 ILE HB H 2.247 . . 933 . 94 ILE HD1 H 1.110 . . 934 . 94 ILE HG12 H 1.343 . . 935 . 94 ILE HG13 H 2.023 . . 936 . 94 ILE HG2 H 1.181 . . 937 . 94 ILE H H 8.122 . . 938 . 94 ILE N N 119.939 . . 939 . 95 LEU C C 178.934 . . 940 . 95 LEU CA C 58.011 . . 941 . 95 LEU CB C 42.329 . . 942 . 95 LEU CD1 C 27.506 . . 943 . 95 LEU CD2 C 22.260 . . 944 . 95 LEU CG C 27.357 . . 945 . 95 LEU HA H 3.946 . . 946 . 95 LEU HB2 H 1.929 . . 947 . 95 LEU HB3 H 1.223 . . 948 . 95 LEU HD1 H 0.789 . . 949 . 95 LEU HD2 H 0.383 . . 950 . 95 LEU HG H 1.858 . . 951 . 95 LEU H H 8.000 . . 952 . 95 LEU N N 119.319 . . 953 . 96 ASN C C 176.741 . . 954 . 96 ASN CA C 56.093 . . 955 . 96 ASN CB C 39.357 . . 956 . 96 ASN HA H 4.451 . . 957 . 96 ASN HB2 H 2.966 . . 958 . 96 ASN HB3 H 2.873 . . 959 . 96 ASN HD21 H 7.596 . . 960 . 96 ASN HD22 H 6.856 . . 961 . 96 ASN H H 8.587 . . 962 . 96 ASN N N 115.992 . . 963 . 96 ASN ND2 N 112.762 . . 964 . 97 ARG C C 177.238 . . 965 . 97 ARG CA C 57.174 . . 966 . 97 ARG CB C 31.193 . . 967 . 97 ARG CD C 44.190 . . 968 . 97 ARG CG C 27.952 . . 969 . 97 ARG HA H 4.290 . . 970 . 97 ARG HB2 H 1.917 . . 971 . 97 ARG HB3 H 2.092 . . 972 . 97 ARG HD2 H 3.296 . . 973 . 97 ARG HG2 H 1.822 . . 974 . 97 ARG HG3 H 1.949 . . 975 . 97 ARG H H 7.407 . . 976 . 97 ARG N N 116.182 . . 977 . 98 ARG C C 176.762 . . 978 . 98 ARG CA C 57.105 . . 979 . 98 ARG CB C 32.053 . . 980 . 98 ARG CD C 44.662 . . 981 . 98 ARG CG C 27.687 . . 982 . 98 ARG HA H 4.393 . . 983 . 98 ARG HB2 H 2.085 . . 984 . 98 ARG HD2 H 3.278 . . 985 . 98 ARG HD3 H 3.067 . . 986 . 98 ARG HE H 7.218 . . 987 . 98 ARG HG2 H 1.795 . . 988 . 98 ARG H H 7.581 . . 989 . 98 ARG N N 119.970 . . 990 . 98 ARG NE N 85.227 . . 991 . 99 ARG C C 176.060 . . 992 . 99 ARG CA C 57.292 . . 993 . 99 ARG CB C 31.553 . . 994 . 99 ARG CD C 43.558 . . 995 . 99 ARG CG C 27.737 . . 996 . 99 ARG HA H 4.349 . . 997 . 99 ARG HB2 H 1.972 . . 998 . 99 ARG HD2 H 3.311 . . 999 . 99 ARG HG2 H 1.815 . . 1000 . 99 ARG H H 8.875 . . 1001 . 99 ARG N N 121.602 . . 1002 . 100 ARG C C 179.900 . . 1003 . 100 ARG CA C 57.279 . . 1004 . 100 ARG CB C 32.077 . . 1005 . 100 ARG HA H 4.252 . . 1006 . 100 ARG HD2 H 3.102 . . 1007 . 100 ARG H H 7.791 . . 1008 . 100 ARG N N 123.025 . . stop_ save_