data_6574 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; MrR5 ; _BMRB_accession_number 6574 _BMRB_flat_file_name bmr6574.str _Entry_type original _Submission_date 2005-03-31 _Accession_date 2005-04-14 _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 Rossi P. . . 2 Aramini J. M. . 3 Xiao R. . . 4 Ho C. K. . 5 Ma L. C. . 6 Acton T. B. . 7 Montelione G. T. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 coupling_constants 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 396 "13C chemical shifts" 306 "15N chemical shifts" 68 "coupling constants" 57 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2005-12-09 original author . stop_ _Original_release_date 2005-12-09 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title . _Citation_status submitted _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 Rossi P. . . 2 Aramini J. M. . 3 Xiao R. . . 4 Ho C. K. . 5 Ma L. C. . 6 Acton T. B. . 7 Montelione G. T. . stop_ _Journal_abbreviation . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first . _Page_last . _Year . _Details . loop_ _Keyword MrR5 'NMR Structure' AutoStructure AutoAssign 'Northeast Structural Genomics' AutoQF PSI 'Protein Structure Initiative' 'Northeast Structural Genomics Consortium' NESG stop_ save_ ################################## # Molecular system description # ################################## save_system _Saveframe_category molecular_system _Mol_system_name MrR5 _Abbreviation_common MrR5 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label MrR5 $MrR5 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_MrR5 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common MrR5 _Abbreviation_common MrR5 _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; MAFGKPAMKNVPVEAGKEYE VTIEDMGKGGDGIARIDGFV VFVPNAEKGSVINVKVTAVK EKFAFAERVL ; loop_ _Residue_seq_code _Residue_label 1 MET 2 ALA 3 PHE 4 GLY 5 LYS 6 PRO 7 ALA 8 MET 9 LYS 10 ASN 11 VAL 12 PRO 13 VAL 14 GLU 15 ALA 16 GLY 17 LYS 18 GLU 19 TYR 20 GLU 21 VAL 22 THR 23 ILE 24 GLU 25 ASP 26 MET 27 GLY 28 LYS 29 GLY 30 GLY 31 ASP 32 GLY 33 ILE 34 ALA 35 ARG 36 ILE 37 ASP 38 GLY 39 PHE 40 VAL 41 VAL 42 PHE 43 VAL 44 PRO 45 ASN 46 ALA 47 GLU 48 LYS 49 GLY 50 SER 51 VAL 52 ILE 53 ASN 54 VAL 55 LYS 56 VAL 57 THR 58 ALA 59 VAL 60 LYS 61 GLU 62 LYS 63 PHE 64 ALA 65 PHE 66 ALA 67 GLU 68 ARG 69 VAL 70 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-11-02 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 1YVC "Solution Structure Of The Conserved Protein From The Gene Locus Mmp0076 Of Methanococcus Maripaludis. Northeast Structural Geno" 100.00 70 100.00 100.00 1.27e-39 DBJ BAP60196 "hypothetical protein MMKA1_00790 [Methanococcus maripaludis KA1]" 98.57 69 100.00 100.00 7.76e-39 DBJ BAP62190 "hypothetical protein MMOS7_01040 [Methanococcus maripaludis OS7]" 98.57 69 100.00 100.00 7.76e-39 EMBL CAF29632 "conserved hypothetical protein [Methanococcus maripaludis S2]" 98.57 69 100.00 100.00 7.76e-39 GB ABO35898 "deoxyribonuclease/rho motif-related TRAM [Methanococcus maripaludis C5]" 98.57 69 97.10 98.55 2.43e-37 GB ABR66141 "deoxyribonuclease/rho motif-related TRAM [Methanococcus maripaludis C7]" 98.57 69 97.10 98.55 2.43e-37 GB ABX01687 "deoxyribonuclease/rho motif-related TRAM [Methanococcus maripaludis C6]" 98.57 69 97.10 98.55 2.43e-37 GB AEK18968 "deoxyribonuclease [Methanococcus maripaludis X1]" 98.57 69 100.00 100.00 7.76e-39 REF NP_987196 "deoxyribonuclease [Methanococcus maripaludis S2]" 98.57 69 100.00 100.00 7.76e-39 REF WP_011170020 "deoxyribonuclease [Methanococcus maripaludis]" 98.57 69 100.00 100.00 7.76e-39 REF WP_011869345 "deoxyribonuclease [Methanococcus maripaludis]" 98.57 69 97.10 98.55 2.43e-37 REF YP_001098112 "deoxyribonuclease [Methanococcus maripaludis C5]" 98.57 69 97.10 98.55 2.43e-37 REF YP_001330292 "deoxyribonuclease [Methanococcus maripaludis C7]" 98.57 69 97.10 98.55 2.43e-37 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MrR5 'Methanococcus maripaludis' 39152 Archaea . Methanococcus maripaludis 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 $MrR5 'recombinant technology' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MrR5 1.1 mM '[U-15N; U-5% 13C]' DTT 10 mM . CaCl2 5 mM . NaCl 100 mM . NH4OAc 20 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $MrR5 1.2 mM '[U-15N; U-13C]' DTT 10 mM . CaCl2 5 mM . NaCl 100 mM . NH4OAc 20 mM . NaN3 0.02 % . D2O 5 % . H2O 95 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1 loop_ _Task collection stop_ _Details Varian save_ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.5 loop_ _Task collection stop_ _Details 'Bruker Biospin' save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.1 loop_ _Task processing stop_ _Details 'Delaglio (NIH)' save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.91 loop_ _Task 'data analysis' stop_ _Details 'Goddard (UCSF)' save_ save_AutoAssign _Saveframe_category software _Name AutoAssign _Version 1.15.1 loop_ _Task 'data analysis' stop_ _Details 'Zimmerman (Rutgers)' save_ save_AutoStructure _Saveframe_category software _Name AutoStructure _Version 2.1.0 loop_ _Task 'structure solution' refinement stop_ _Details 'Huang (Rutgers)' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_3D_13C-separated_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_3D_15N-separated_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_HcCH-COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-COSY _Sample_label . save_ save_Hi-Res_CH-HSQC(st._Me_assign)_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Hi-Res CH-HSQC(st. Me assign)' _Sample_label . save_ save_HNHA_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HetNOE_6 _Saveframe_category NMR_applied_experiment _Experiment_name HetNOE _Sample_label . save_ save_TR_backbone_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'TR backbone' _Sample_label . save_ save_H,C_TOCSYs_8 _Saveframe_category NMR_applied_experiment _Experiment_name H,C_TOCSYs _Sample_label . save_ save_NH-HSQC_9 _Saveframe_category NMR_applied_experiment _Experiment_name NH-HSQC _Sample_label . save_ save_NMR_spec_expt__0_1 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_3 _Saveframe_category NMR_applied_experiment _Experiment_name HcCH-COSY _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_4 _Saveframe_category NMR_applied_experiment _Experiment_name 'Hi-Res CH-HSQC(st. Me assign)' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_5 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_6 _Saveframe_category NMR_applied_experiment _Experiment_name HetNOE _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_7 _Saveframe_category NMR_applied_experiment _Experiment_name 'TR backbone' _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_8 _Saveframe_category NMR_applied_experiment _Experiment_name H,C_TOCSYs _BMRB_pulse_sequence_accession_number . _Details . save_ save_NMR_spec_expt__0_9 _Saveframe_category NMR_applied_experiment _Experiment_name NH-HSQC _BMRB_pulse_sequence_accession_number . _Details . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 . pH temperature 293 . K 'ionic strength' 100 . mM pressure 1 . atm 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 DSS H 1 'methyl protons' ppm 0.00 internal direct cylindrical external parallel DSS C 13 'methyl protons' ppm 0.00 external indirect cylindrical external parallel DSS N 15 'methyl protons' ppm 0.00 external indirect cylindrical external parallel 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '3D 13C-separated NOESY' '3D 15N-separated NOESY' HcCH-COSY 'Hi-Res CH-HSQC(st. Me assign)' HNHA HetNOE 'TR backbone' H,C_TOCSYs NH-HSQC stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name MrR5 _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 ALA HA H 4.072 . 1 2 . 2 ALA HB H 1.504 . 1 3 . 2 ALA C C 174.252 . 1 4 . 2 ALA CA C 51.809 . 1 5 . 2 ALA CB C 19.445 . 1 6 . 3 PHE H H 8.745 . 1 7 . 3 PHE HA H 4.666 . 1 8 . 3 PHE HB2 H 3.210 . 2 9 . 3 PHE HB3 H 3.134 . 2 10 . 3 PHE C C 176.134 . 1 11 . 3 PHE CA C 58.310 . 1 12 . 3 PHE CB C 39.489 . 1 13 . 3 PHE N N 120.179 . 1 14 . 4 GLY H H 8.433 . 1 15 . 4 GLY HA2 H 3.917 . 2 16 . 4 GLY HA3 H 3.913 . 2 17 . 4 GLY C C 173.456 . 1 18 . 4 GLY CA C 45.140 . 1 19 . 4 GLY N N 111.293 . 1 20 . 5 LYS H H 8.136 . 1 21 . 5 LYS HA H 4.674 . 1 22 . 5 LYS HB2 H 1.863 . 2 23 . 5 LYS HB3 H 1.753 . 2 24 . 5 LYS HG2 H 1.512 . 2 25 . 5 LYS HG3 H 1.492 . 2 26 . 5 LYS HD2 H 1.740 . 2 27 . 5 LYS HD3 H 1.733 . 2 28 . 5 LYS HE2 H 3.058 . 2 29 . 5 LYS HE3 H 3.044 . 2 30 . 5 LYS C C 175.404 . 1 31 . 5 LYS CA C 54.216 . 1 32 . 5 LYS CB C 32.634 . 1 33 . 5 LYS CG C 24.800 . 1 34 . 5 LYS CD C 29.540 . 1 35 . 5 LYS CE C 42.000 . 1 36 . 5 LYS N N 122.133 . 1 37 . 6 PRO HA H 4.447 . 1 38 . 6 PRO HB2 H 2.288 . 2 39 . 6 PRO HB3 H 1.938 . 2 40 . 6 PRO HG2 H 2.072 . 2 41 . 6 PRO HG3 H 2.074 . 2 42 . 6 PRO HD2 H 3.879 . 2 43 . 6 PRO HD3 H 3.689 . 2 44 . 6 PRO C C 176.618 . 1 45 . 6 PRO CA C 63.229 . 1 46 . 6 PRO CB C 32.231 . 1 47 . 6 PRO CG C 27.472 . 1 48 . 6 PRO CD C 50.754 . 1 49 . 7 ALA H H 8.479 . 1 50 . 7 ALA HA H 4.324 . 1 51 . 7 ALA HB H 1.423 . 1 52 . 7 ALA C C 177.837 . 1 53 . 7 ALA CA C 52.485 . 1 54 . 7 ALA CB C 19.278 . 1 55 . 7 ALA N N 124.645 . 1 56 . 8 MET H H 8.395 . 1 57 . 8 MET HA H 4.492 . 1 58 . 8 MET HB2 H 2.113 . 2 59 . 8 MET HB3 H 2.041 . 2 60 . 8 MET HG2 H 2.650 . 2 61 . 8 MET HG3 H 2.578 . 2 62 . 8 MET C C 176.093 . 1 63 . 8 MET CA C 55.480 . 1 64 . 8 MET CB C 33.055 . 1 65 . 8 MET CG C 32.162 . 1 66 . 8 MET N N 120.300 . 1 67 . 9 LYS H H 8.409 . 1 68 . 9 LYS HA H 4.352 . 1 69 . 9 LYS HB2 H 1.844 . 2 70 . 9 LYS HB3 H 1.784 . 2 71 . 9 LYS HG2 H 1.495 . 2 72 . 9 LYS HG3 H 1.462 . 2 73 . 9 LYS HD2 H 1.738 . 2 74 . 9 LYS HD3 H 1.741 . 2 75 . 9 LYS HE2 H 3.045 . 2 76 . 9 LYS HE3 H 3.047 . 2 77 . 9 LYS C C 176.074 . 1 78 . 9 LYS CA C 56.327 . 1 79 . 9 LYS CB C 33.408 . 1 80 . 9 LYS CG C 24.900 . 1 81 . 9 LYS CD C 29.300 . 1 82 . 9 LYS CE C 42.300 . 1 83 . 9 LYS N N 123.018 . 1 84 . 10 ASN H H 8.525 . 1 85 . 10 ASN HA H 4.716 . 1 86 . 10 ASN HB2 H 2.816 . 2 87 . 10 ASN HB3 H 2.747 . 2 88 . 10 ASN HD21 H 7.643 . 1 89 . 10 ASN HD22 H 6.931 . 1 90 . 10 ASN C C 174.681 . 1 91 . 10 ASN CA C 53.302 . 1 92 . 10 ASN CB C 39.100 . 1 93 . 10 ASN CG C 176.994 . 1 94 . 10 ASN N N 120.311 . 1 95 . 10 ASN ND2 N 113.020 . 1 96 . 11 VAL H H 8.142 . 1 97 . 11 VAL HA H 4.267 . 1 98 . 11 VAL HB H 1.850 . 1 99 . 11 VAL HG1 H 0.762 . 1 100 . 11 VAL HG2 H 0.881 . 1 101 . 11 VAL C C 175.402 . 1 102 . 11 VAL CA C 59.684 . 1 103 . 11 VAL CB C 32.642 . 1 104 . 11 VAL CG1 C 21.387 . 1 105 . 11 VAL CG2 C 20.516 . 1 106 . 11 VAL N N 121.850 . 1 107 . 12 PRO HA H 4.369 . 1 108 . 12 PRO HB2 H 2.234 . 2 109 . 12 PRO HB3 H 1.860 . 2 110 . 12 PRO HG2 H 2.145 . 2 111 . 12 PRO HG3 H 1.703 . 2 112 . 12 PRO HD2 H 3.729 . 2 113 . 12 PRO HD3 H 3.116 . 2 114 . 12 PRO C C 175.686 . 1 115 . 12 PRO CA C 64.064 . 1 116 . 12 PRO CB C 32.442 . 1 117 . 12 PRO CG C 27.289 . 1 118 . 12 PRO CD C 50.989 . 1 119 . 13 VAL H H 6.385 . 1 120 . 13 VAL HA H 4.378 . 1 121 . 13 VAL HB H 1.419 . 1 122 . 13 VAL HG1 H 0.267 . 1 123 . 13 VAL HG2 H 0.406 . 1 124 . 13 VAL C C 173.482 . 1 125 . 13 VAL CA C 59.591 . 1 126 . 13 VAL CB C 34.466 . 1 127 . 13 VAL CG1 C 22.547 . 1 128 . 13 VAL CG2 C 20.407 . 1 129 . 13 VAL N N 111.264 . 1 130 . 14 GLU H H 7.881 . 1 131 . 14 GLU HA H 4.483 . 1 132 . 14 GLU HB2 H 1.980 . 2 133 . 14 GLU HB3 H 1.795 . 2 134 . 14 GLU HG2 H 2.210 . 2 135 . 14 GLU HG3 H 2.168 . 2 136 . 14 GLU C C 174.770 . 1 137 . 14 GLU CA C 54.422 . 1 138 . 14 GLU CB C 33.562 . 1 139 . 14 GLU CG C 36.100 . 1 140 . 14 GLU N N 120.834 . 1 141 . 15 ALA H H 8.758 . 1 142 . 15 ALA HA H 3.890 . 1 143 . 15 ALA HB H 1.362 . 1 144 . 15 ALA C C 178.359 . 1 145 . 15 ALA CA C 53.303 . 1 146 . 15 ALA CB C 17.696 . 1 147 . 15 ALA N N 124.615 . 1 148 . 16 GLY H H 9.189 . 1 149 . 16 GLY HA2 H 4.422 . 2 150 . 16 GLY HA3 H 3.691 . 2 151 . 16 GLY C C 173.574 . 1 152 . 16 GLY CA C 45.229 . 1 153 . 16 GLY N N 110.784 . 1 154 . 17 LYS H H 7.547 . 1 155 . 17 LYS HA H 4.495 . 1 156 . 17 LYS HB2 H 2.122 . 2 157 . 17 LYS HB3 H 1.662 . 2 158 . 17 LYS HG2 H 1.385 . 2 159 . 17 LYS HG3 H 1.118 . 2 160 . 17 LYS HD2 H 1.618 . 1 161 . 17 LYS HD3 H 1.618 . 1 162 . 17 LYS HE2 H 2.894 . 2 163 . 17 LYS HE3 H 2.887 . 2 164 . 17 LYS C C 174.222 . 1 165 . 17 LYS CA C 55.668 . 1 166 . 17 LYS CB C 33.812 . 1 167 . 17 LYS CG C 26.529 . 1 168 . 17 LYS CD C 29.060 . 1 169 . 17 LYS CE C 42.535 . 1 170 . 17 LYS N N 120.763 . 1 171 . 18 GLU H H 7.813 . 1 172 . 18 GLU HA H 5.686 . 1 173 . 18 GLU HB2 H 1.998 . 2 174 . 18 GLU HB3 H 1.760 . 2 175 . 18 GLU HG2 H 2.263 . 2 176 . 18 GLU HG3 H 2.013 . 2 177 . 18 GLU C C 175.970 . 1 178 . 18 GLU CA C 54.079 . 1 179 . 18 GLU CB C 31.641 . 1 180 . 18 GLU CG C 36.134 . 1 181 . 18 GLU N N 119.463 . 1 182 . 19 TYR H H 9.077 . 1 183 . 19 TYR HA H 4.667 . 1 184 . 19 TYR HB2 H 2.974 . 2 185 . 19 TYR HB3 H 2.237 . 2 186 . 19 TYR HD1 H 6.982 . 1 187 . 19 TYR HD2 H 6.982 . 1 188 . 19 TYR HE1 H 6.761 . 1 189 . 19 TYR HE2 H 6.761 . 1 190 . 19 TYR C C 173.971 . 1 191 . 19 TYR CA C 56.995 . 1 192 . 19 TYR CB C 43.316 . 1 193 . 19 TYR CD1 C 133.903 . 1 194 . 19 TYR CD2 C 133.903 . 1 195 . 19 TYR CE1 C 118.006 . 2 196 . 19 TYR CE2 C 118.005 . 2 197 . 19 TYR N N 119.903 . 1 198 . 20 GLU H H 8.711 . 1 199 . 20 GLU HA H 5.122 . 1 200 . 20 GLU HB2 H 2.046 . 2 201 . 20 GLU HB3 H 1.957 . 2 202 . 20 GLU HG2 H 2.068 . 2 203 . 20 GLU HG3 H 2.046 . 2 204 . 20 GLU C C 176.442 . 1 205 . 20 GLU CA C 55.799 . 1 206 . 20 GLU CB C 30.371 . 1 207 . 20 GLU CG C 36.227 . 1 208 . 20 GLU N N 124.200 . 1 209 . 21 VAL H H 9.245 . 1 210 . 21 VAL HA H 4.961 . 1 211 . 21 VAL HB H 2.038 . 1 212 . 21 VAL HG1 H 0.698 . 1 213 . 21 VAL HG2 H 0.631 . 1 214 . 21 VAL C C 173.737 . 1 215 . 21 VAL CA C 58.691 . 1 216 . 21 VAL CB C 35.946 . 1 217 . 21 VAL CG1 C 21.966 . 1 218 . 21 VAL CG2 C 18.994 . 1 219 . 21 VAL N N 119.760 . 1 220 . 22 THR H H 8.236 . 1 221 . 22 THR HA H 5.187 . 1 222 . 22 THR HB H 3.984 . 1 223 . 22 THR HG2 H 1.024 . 1 224 . 22 THR C C 175.067 . 1 225 . 22 THR CA C 61.267 . 1 226 . 22 THR CB C 70.178 . 1 227 . 22 THR CG2 C 20.831 . 1 228 . 22 THR N N 115.507 . 1 229 . 23 ILE H H 8.919 . 1 230 . 23 ILE HA H 4.152 . 1 231 . 23 ILE HB H 2.496 . 1 232 . 23 ILE HG12 H 1.756 . 2 233 . 23 ILE HG13 H 1.162 . 2 234 . 23 ILE HG2 H 0.895 . 1 235 . 23 ILE HD1 H 0.440 . 1 236 . 23 ILE C C 176.343 . 1 237 . 23 ILE CA C 58.767 . 1 238 . 23 ILE CB C 33.764 . 1 239 . 23 ILE CG1 C 25.265 . 1 240 . 23 ILE CG2 C 18.261 . 1 241 . 23 ILE CD1 C 8.337 . 1 242 . 23 ILE N N 126.458 . 1 243 . 24 GLU H H 8.889 . 1 244 . 24 GLU HA H 4.573 . 1 245 . 24 GLU HB2 H 2.104 . 2 246 . 24 GLU HB3 H 2.091 . 2 247 . 24 GLU HG2 H 2.306 . 2 248 . 24 GLU HG3 H 2.285 . 2 249 . 24 GLU C C 174.938 . 1 250 . 24 GLU CA C 56.842 . 1 251 . 24 GLU CB C 32.142 . 1 252 . 24 GLU CG C 35.489 . 1 253 . 24 GLU N N 129.865 . 1 254 . 25 ASP H H 8.062 . 1 255 . 25 ASP HA H 4.861 . 1 256 . 25 ASP HB2 H 2.634 . 2 257 . 25 ASP HB3 H 2.525 . 2 258 . 25 ASP C C 173.004 . 1 259 . 25 ASP CA C 52.530 . 1 260 . 25 ASP CB C 44.217 . 1 261 . 25 ASP N N 117.588 . 1 262 . 26 MET H H 9.023 . 1 263 . 26 MET HA H 5.333 . 1 264 . 26 MET HB2 H 2.104 . 2 265 . 26 MET HB3 H 1.961 . 2 266 . 26 MET HG2 H 2.673 . 2 267 . 26 MET HG3 H 2.471 . 2 268 . 26 MET HE H 2.079 . 1 269 . 26 MET C C 176.701 . 1 270 . 26 MET CA C 53.683 . 1 271 . 26 MET CB C 34.068 . 1 272 . 26 MET CG C 31.712 . 1 273 . 26 MET CE C 16.296 . 1 274 . 26 MET N N 118.726 . 1 275 . 27 GLY H H 9.301 . 1 276 . 27 GLY HA2 H 4.506 . 2 277 . 27 GLY HA3 H 3.813 . 2 278 . 27 GLY C C 174.704 . 1 279 . 27 GLY CA C 44.303 . 1 280 . 27 GLY N N 111.952 . 1 281 . 28 LYS H H 8.787 . 1 282 . 28 LYS HA H 4.192 . 1 283 . 28 LYS HB2 H 1.783 . 2 284 . 28 LYS HB3 H 1.788 . 2 285 . 28 LYS HG2 H 1.470 . 2 286 . 28 LYS HG3 H 1.482 . 2 287 . 28 LYS HD2 H 1.739 . 2 288 . 28 LYS HD3 H 1.727 . 2 289 . 28 LYS HE2 H 3.054 . 2 290 . 28 LYS HE3 H 3.042 . 2 291 . 28 LYS C C 178.229 . 1 292 . 28 LYS CA C 57.837 . 1 293 . 28 LYS CB C 32.471 . 1 294 . 28 LYS CG C 25.000 . 1 295 . 28 LYS CD C 29.100 . 1 296 . 28 LYS CE C 42.200 . 1 297 . 28 LYS N N 123.107 . 1 298 . 29 GLY H H 8.785 . 1 299 . 29 GLY HA2 H 3.862 . 2 300 . 29 GLY HA3 H 4.049 . 2 301 . 29 GLY C C 175.238 . 1 302 . 29 GLY CA C 45.738 . 1 303 . 29 GLY N N 109.495 . 1 304 . 30 GLY H H 8.126 . 1 305 . 30 GLY HA2 H 3.735 . 2 306 . 30 GLY HA3 H 4.352 . 2 307 . 30 GLY C C 174.050 . 1 308 . 30 GLY CA C 45.274 . 1 309 . 30 GLY N N 107.298 . 1 310 . 31 ASP H H 7.721 . 1 311 . 31 ASP HA H 4.823 . 1 312 . 31 ASP HB2 H 2.739 . 2 313 . 31 ASP HB3 H 2.613 . 2 314 . 31 ASP C C 175.941 . 1 315 . 31 ASP CA C 54.056 . 1 316 . 31 ASP CB C 40.023 . 1 317 . 31 ASP N N 119.791 . 1 318 . 32 GLY H H 9.102 . 1 319 . 32 GLY HA2 H 4.779 . 2 320 . 32 GLY HA3 H 3.473 . 2 321 . 32 GLY C C 172.119 . 1 322 . 32 GLY CA C 45.866 . 1 323 . 32 GLY N N 110.639 . 1 324 . 33 ILE H H 8.488 . 1 325 . 33 ILE HA H 4.707 . 1 326 . 33 ILE HB H 1.330 . 1 327 . 33 ILE HG12 H 1.450 . 2 328 . 33 ILE HG13 H 0.805 . 2 329 . 33 ILE HG2 H 0.652 . 1 330 . 33 ILE HD1 H 0.734 . 1 331 . 33 ILE C C 174.432 . 1 332 . 33 ILE CA C 61.178 . 1 333 . 33 ILE CB C 40.704 . 1 334 . 33 ILE CG1 C 27.784 . 1 335 . 33 ILE CG2 C 17.545 . 1 336 . 33 ILE CD1 C 13.968 . 1 337 . 33 ILE N N 121.277 . 1 338 . 34 ALA H H 9.146 . 1 339 . 34 ALA HA H 4.981 . 1 340 . 34 ALA HB H 1.190 . 1 341 . 34 ALA C C 175.052 . 1 342 . 34 ALA CA C 49.299 . 1 343 . 34 ALA CB C 23.350 . 1 344 . 34 ALA N N 130.371 . 1 345 . 35 ARG H H 8.962 . 1 346 . 35 ARG HA H 5.221 . 1 347 . 35 ARG HB2 H 1.677 . 2 348 . 35 ARG HB3 H 1.290 . 2 349 . 35 ARG HG2 H 1.159 . 2 350 . 35 ARG HG3 H 1.040 . 2 351 . 35 ARG HD2 H 2.722 . 2 352 . 35 ARG HD3 H 2.778 . 2 353 . 35 ARG C C 176.377 . 1 354 . 35 ARG CA C 54.952 . 1 355 . 35 ARG CB C 36.421 . 1 356 . 35 ARG CG C 25.798 . 1 357 . 35 ARG CD C 42.210 . 1 358 . 35 ARG N N 117.977 . 1 359 . 36 ILE H H 8.631 . 1 360 . 36 ILE HA H 4.172 . 1 361 . 36 ILE HB H 1.336 . 1 362 . 36 ILE HG12 H 1.170 . 2 363 . 36 ILE HG13 H 0.847 . 2 364 . 36 ILE HG2 H 0.595 . 1 365 . 36 ILE HD1 H 0.193 . 1 366 . 36 ILE C C 175.307 . 1 367 . 36 ILE CA C 60.745 . 1 368 . 36 ILE CB C 39.704 . 1 369 . 36 ILE CG1 C 26.703 . 1 370 . 36 ILE CG2 C 16.951 . 1 371 . 36 ILE CD1 C 13.331 . 1 372 . 36 ILE N N 122.941 . 1 373 . 37 ASP H H 9.295 . 1 374 . 37 ASP HA H 4.290 . 1 375 . 37 ASP HB2 H 3.077 . 2 376 . 37 ASP HB3 H 2.612 . 2 377 . 37 ASP C C 176.003 . 1 378 . 37 ASP CA C 55.092 . 1 379 . 37 ASP CB C 39.465 . 1 380 . 37 ASP N N 127.895 . 1 381 . 38 GLY H H 8.387 . 1 382 . 38 GLY HA2 H 4.232 . 2 383 . 38 GLY HA3 H 3.520 . 2 384 . 38 GLY C C 172.543 . 1 385 . 38 GLY CA C 45.542 . 1 386 . 38 GLY N N 102.860 . 1 387 . 39 PHE H H 8.321 . 1 388 . 39 PHE HA H 4.602 . 1 389 . 39 PHE HB2 H 3.065 . 2 390 . 39 PHE HB3 H 2.898 . 2 391 . 39 PHE HD1 H 7.024 . 2 392 . 39 PHE HD2 H 7.025 . 2 393 . 39 PHE HE1 H 7.024 . 2 394 . 39 PHE HE2 H 7.026 . 2 395 . 39 PHE HZ H 7.155 . 1 396 . 39 PHE C C 175.019 . 1 397 . 39 PHE CA C 57.649 . 1 398 . 39 PHE CB C 41.688 . 1 399 . 39 PHE CD1 C 132.114 . 1 400 . 39 PHE CD2 C 132.114 . 1 401 . 39 PHE CE1 C 131.648 . 1 402 . 39 PHE CE2 C 131.648 . 1 403 . 39 PHE CZ C 131.648 . 1 404 . 39 PHE N N 125.608 . 1 405 . 40 VAL H H 7.667 . 1 406 . 40 VAL HA H 3.829 . 1 407 . 40 VAL HB H 1.661 . 1 408 . 40 VAL HG1 H 0.233 . 1 409 . 40 VAL HG2 H 0.844 . 1 410 . 40 VAL C C 173.443 . 1 411 . 40 VAL CA C 64.218 . 1 412 . 40 VAL CB C 32.575 . 1 413 . 40 VAL CG1 C 21.335 . 1 414 . 40 VAL CG2 C 22.900 . 1 415 . 40 VAL N N 128.011 . 1 416 . 41 VAL H H 8.785 . 1 417 . 41 VAL HA H 4.458 . 1 418 . 41 VAL HB H 1.641 . 1 419 . 41 VAL HG1 H 0.610 . 1 420 . 41 VAL HG2 H 0.735 . 1 421 . 41 VAL C C 174.183 . 1 422 . 41 VAL CA C 60.020 . 1 423 . 41 VAL CB C 34.614 . 1 424 . 41 VAL CG1 C 22.152 . 1 425 . 41 VAL CG2 C 20.715 . 1 426 . 41 VAL N N 126.399 . 1 427 . 42 PHE H H 8.742 . 1 428 . 42 PHE HA H 5.368 . 1 429 . 42 PHE HB2 H 3.030 . 2 430 . 42 PHE HB3 H 2.818 . 2 431 . 42 PHE HD1 H 6.809 . 1 432 . 42 PHE HD2 H 6.809 . 1 433 . 42 PHE HE1 H 6.630 . 1 434 . 42 PHE HE2 H 6.630 . 1 435 . 42 PHE C C 176.465 . 1 436 . 42 PHE CA C 57.035 . 1 437 . 42 PHE CB C 41.400 . 1 438 . 42 PHE CD1 C 131.384 . 2 439 . 42 PHE CD2 C 131.360 . 2 440 . 42 PHE CE1 C 131.267 . 1 441 . 42 PHE CE2 C 131.267 . 1 442 . 42 PHE N N 124.982 . 1 443 . 43 VAL H H 9.228 . 1 444 . 43 VAL HA H 5.135 . 1 445 . 43 VAL HB H 1.892 . 1 446 . 43 VAL HG1 H 0.812 . 1 447 . 43 VAL HG2 H 0.709 . 1 448 . 43 VAL C C 173.877 . 1 449 . 43 VAL CA C 58.214 . 1 450 . 43 VAL CB C 34.359 . 1 451 . 43 VAL CG1 C 21.335 . 1 452 . 43 VAL CG2 C 20.584 . 1 453 . 43 VAL N N 121.344 . 1 454 . 44 PRO HA H 4.698 . 1 455 . 44 PRO HB2 H 2.441 . 2 456 . 44 PRO HB3 H 1.931 . 2 457 . 44 PRO HG2 H 2.266 . 2 458 . 44 PRO HG3 H 2.221 . 2 459 . 44 PRO HD2 H 4.256 . 2 460 . 44 PRO HD3 H 4.097 . 2 461 . 44 PRO C C 177.058 . 1 462 . 44 PRO CA C 63.570 . 1 463 . 44 PRO CB C 32.721 . 1 464 . 44 PRO CG C 27.689 . 1 465 . 44 PRO CD C 51.987 . 1 466 . 45 ASN H H 8.977 . 1 467 . 45 ASN HA H 4.388 . 1 468 . 45 ASN HB2 H 3.080 . 2 469 . 45 ASN HB3 H 2.921 . 2 470 . 45 ASN HD21 H 6.991 . 1 471 . 45 ASN HD22 H 7.665 . 1 472 . 45 ASN C C 173.497 . 1 473 . 45 ASN CA C 54.872 . 1 474 . 45 ASN CB C 37.514 . 1 475 . 45 ASN CG C 178.510 . 1 476 . 45 ASN N N 116.207 . 1 477 . 45 ASN ND2 N 113.472 . 1 478 . 46 ALA H H 7.474 . 1 479 . 46 ALA HA H 4.653 . 1 480 . 46 ALA HB H 1.219 . 1 481 . 46 ALA C C 175.555 . 1 482 . 46 ALA CA C 51.079 . 1 483 . 46 ALA CB C 21.820 . 1 484 . 46 ALA N N 120.738 . 1 485 . 47 GLU H H 8.523 . 1 486 . 47 GLU HA H 4.500 . 1 487 . 47 GLU HB2 H 2.040 . 2 488 . 47 GLU HB3 H 1.922 . 2 489 . 47 GLU HG2 H 2.341 . 2 490 . 47 GLU HG3 H 2.343 . 2 491 . 47 GLU C C 177.097 . 1 492 . 47 GLU CA C 55.065 . 1 493 . 47 GLU CB C 31.431 . 1 494 . 47 GLU CG C 35.830 . 1 495 . 47 GLU N N 119.354 . 1 496 . 48 LYS H H 8.737 . 1 497 . 48 LYS HA H 3.675 . 1 498 . 48 LYS HB2 H 1.817 . 2 499 . 48 LYS HB3 H 1.697 . 2 500 . 48 LYS HG2 H 1.335 . 2 501 . 48 LYS HG3 H 1.169 . 2 502 . 48 LYS HD2 H 1.689 . 1 503 . 48 LYS HD3 H 1.689 . 1 504 . 48 LYS HE2 H 3.035 . 2 505 . 48 LYS HE3 H 2.979 . 2 506 . 48 LYS C C 176.867 . 1 507 . 48 LYS CA C 59.169 . 1 508 . 48 LYS CB C 32.644 . 1 509 . 48 LYS CG C 25.499 . 1 510 . 48 LYS CD C 29.935 . 1 511 . 48 LYS CE C 42.065 . 1 512 . 48 LYS N N 126.485 . 1 513 . 49 GLY H H 9.106 . 1 514 . 49 GLY HA2 H 4.405 . 2 515 . 49 GLY HA3 H 3.712 . 2 516 . 49 GLY C C 173.990 . 1 517 . 49 GLY CA C 44.988 . 1 518 . 49 GLY N N 115.542 . 1 519 . 50 SER H H 7.803 . 1 520 . 50 SER HA H 4.444 . 1 521 . 50 SER HB2 H 3.915 . 2 522 . 50 SER HB3 H 3.919 . 2 523 . 50 SER C C 171.751 . 1 524 . 50 SER CA C 59.115 . 1 525 . 50 SER CB C 64.803 . 1 526 . 50 SER N N 115.846 . 1 527 . 51 VAL H H 8.277 . 1 528 . 51 VAL HA H 5.079 . 1 529 . 51 VAL HB H 1.947 . 1 530 . 51 VAL HG1 H 0.795 . 1 531 . 51 VAL HG2 H 1.022 . 1 532 . 51 VAL C C 177.140 . 1 533 . 51 VAL CA C 61.957 . 1 534 . 51 VAL CB C 32.156 . 1 535 . 51 VAL CG1 C 20.528 . 1 536 . 51 VAL CG2 C 20.502 . 1 537 . 51 VAL N N 124.225 . 1 538 . 52 ILE H H 8.930 . 1 539 . 52 ILE HA H 4.877 . 1 540 . 52 ILE HB H 1.867 . 1 541 . 52 ILE HG12 H 1.330 . 2 542 . 52 ILE HG13 H 0.940 . 2 543 . 52 ILE HG2 H 0.961 . 1 544 . 52 ILE HD1 H 0.720 . 1 545 . 52 ILE C C 173.482 . 1 546 . 52 ILE CA C 59.301 . 1 547 . 52 ILE CB C 43.813 . 1 548 . 52 ILE CG1 C 25.146 . 1 549 . 52 ILE CG2 C 18.680 . 1 550 . 52 ILE CD1 C 15.100 . 1 551 . 52 ILE N N 120.847 . 1 552 . 53 ASN H H 8.618 . 1 553 . 53 ASN HA H 5.635 . 1 554 . 53 ASN HB2 H 2.733 . 2 555 . 53 ASN HB3 H 2.655 . 2 556 . 53 ASN HD21 H 7.390 . 1 557 . 53 ASN HD22 H 6.890 . 1 558 . 53 ASN C C 175.564 . 1 559 . 53 ASN CA C 52.567 . 1 560 . 53 ASN CB C 40.095 . 1 561 . 53 ASN CG C 176.148 . 1 562 . 53 ASN N N 120.636 . 1 563 . 53 ASN ND2 N 111.497 . 1 564 . 54 VAL H H 9.332 . 1 565 . 54 VAL HA H 5.323 . 1 566 . 54 VAL HB H 1.946 . 1 567 . 54 VAL HG1 H 0.747 . 1 568 . 54 VAL HG2 H 0.761 . 1 569 . 54 VAL C C 173.140 . 1 570 . 54 VAL CA C 58.100 . 1 571 . 54 VAL CB C 35.444 . 1 572 . 54 VAL CG1 C 22.454 . 1 573 . 54 VAL CG2 C 18.056 . 1 574 . 54 VAL N N 116.232 . 1 575 . 55 LYS H H 9.124 . 1 576 . 55 LYS HA H 5.168 . 1 577 . 55 LYS HB2 H 1.835 . 2 578 . 55 LYS HB3 H 1.542 . 2 579 . 55 LYS HG2 H 1.141 . 1 580 . 55 LYS HG3 H 1.141 . 1 581 . 55 LYS HD2 H 1.682 . 1 582 . 55 LYS HD3 H 1.682 . 1 583 . 55 LYS HE2 H 2.931 . 1 584 . 55 LYS HE3 H 2.931 . 1 585 . 55 LYS C C 176.918 . 1 586 . 55 LYS CA C 54.174 . 1 587 . 55 LYS CB C 35.386 . 1 588 . 55 LYS CG C 24.899 . 1 589 . 55 LYS CD C 29.783 . 1 590 . 55 LYS CE C 42.048 . 1 591 . 55 LYS N N 121.788 . 1 592 . 56 VAL H H 8.539 . 1 593 . 56 VAL HA H 4.268 . 1 594 . 56 VAL HB H 2.533 . 1 595 . 56 VAL HG1 H 0.913 . 1 596 . 56 VAL HG2 H 1.000 . 1 597 . 56 VAL C C 176.898 . 1 598 . 56 VAL CA C 63.937 . 1 599 . 56 VAL CB C 31.744 . 1 600 . 56 VAL CG1 C 22.560 . 1 601 . 56 VAL CG2 C 23.287 . 1 602 . 56 VAL N N 127.616 . 1 603 . 57 THR H H 9.645 . 1 604 . 57 THR HA H 4.612 . 1 605 . 57 THR HB H 4.343 . 1 606 . 57 THR HG2 H 1.271 . 1 607 . 57 THR C C 175.626 . 1 608 . 57 THR CA C 62.257 . 1 609 . 57 THR CB C 69.276 . 1 610 . 57 THR CG2 C 22.416 . 1 611 . 57 THR N N 121.895 . 1 612 . 58 ALA H H 7.784 . 1 613 . 58 ALA HA H 4.718 . 1 614 . 58 ALA HB H 1.595 . 1 615 . 58 ALA C C 175.097 . 1 616 . 58 ALA CA C 52.899 . 1 617 . 58 ALA CB C 22.224 . 1 618 . 58 ALA N N 123.587 . 1 619 . 59 VAL H H 9.022 . 1 620 . 59 VAL HA H 4.348 . 1 621 . 59 VAL HB H 2.067 . 1 622 . 59 VAL HG1 H 1.032 . 1 623 . 59 VAL HG2 H 0.817 . 1 624 . 59 VAL C C 175.164 . 1 625 . 59 VAL CA C 63.258 . 1 626 . 59 VAL CB C 33.682 . 1 627 . 59 VAL CG1 C 22.233 . 1 628 . 59 VAL CG2 C 22.234 . 1 629 . 59 VAL N N 122.459 . 1 630 . 60 LYS H H 8.797 . 1 631 . 60 LYS HA H 4.763 . 1 632 . 60 LYS HB2 H 1.885 . 2 633 . 60 LYS HB3 H 1.240 . 2 634 . 60 LYS HG2 H 1.467 . 2 635 . 60 LYS HG3 H 1.273 . 2 636 . 60 LYS HD2 H 1.717 . 2 637 . 60 LYS HD3 H 1.703 . 2 638 . 60 LYS HE2 H 3.097 . 2 639 . 60 LYS HE3 H 2.944 . 2 640 . 60 LYS C C 175.240 . 1 641 . 60 LYS CA C 53.822 . 1 642 . 60 LYS CB C 32.100 . 1 643 . 60 LYS CG C 25.399 . 1 644 . 60 LYS CD C 28.475 . 1 645 . 60 LYS CE C 42.548 . 1 646 . 60 LYS N N 128.252 . 1 647 . 61 GLU H H 8.281 . 1 648 . 61 GLU HA H 4.021 . 1 649 . 61 GLU HB2 H 2.161 . 2 650 . 61 GLU HB3 H 2.054 . 2 651 . 61 GLU HG2 H 2.388 . 2 652 . 61 GLU HG3 H 2.358 . 2 653 . 61 GLU C C 177.865 . 1 654 . 61 GLU CA C 60.222 . 1 655 . 61 GLU CB C 29.466 . 1 656 . 61 GLU CG C 36.530 . 1 657 . 61 GLU N N 119.192 . 1 658 . 62 LYS H H 8.023 . 1 659 . 62 LYS HA H 4.360 . 1 660 . 62 LYS HB2 H 2.020 . 2 661 . 62 LYS HB3 H 1.607 . 2 662 . 62 LYS HG2 H 1.349 . 2 663 . 62 LYS HG3 H 1.293 . 2 664 . 62 LYS HD2 H 1.613 . 1 665 . 62 LYS HD3 H 1.613 . 1 666 . 62 LYS HE2 H 2.965 . 2 667 . 62 LYS HE3 H 2.938 . 2 668 . 62 LYS C C 175.227 . 1 669 . 62 LYS CA C 55.252 . 1 670 . 62 LYS CB C 33.502 . 1 671 . 62 LYS CG C 25.393 . 1 672 . 62 LYS CD C 29.134 . 1 673 . 62 LYS CE C 42.352 . 1 674 . 62 LYS N N 112.722 . 1 675 . 63 PHE H H 7.076 . 1 676 . 63 PHE HA H 4.637 . 1 677 . 63 PHE HB2 H 3.037 . 2 678 . 63 PHE HB3 H 2.776 . 2 679 . 63 PHE HD1 H 6.865 . 2 680 . 63 PHE HD2 H 6.864 . 2 681 . 63 PHE HE1 H 6.863 . 2 682 . 63 PHE HE2 H 6.864 . 2 683 . 63 PHE C C 172.732 . 1 684 . 63 PHE CA C 55.883 . 1 685 . 63 PHE CB C 40.438 . 1 686 . 63 PHE CD1 C 132.416 . 1 687 . 63 PHE CD2 C 132.416 . 1 688 . 63 PHE CE1 C 133.138 . 1 689 . 63 PHE CE2 C 133.138 . 1 690 . 63 PHE N N 115.803 . 1 691 . 64 ALA H H 9.076 . 1 692 . 64 ALA HA H 5.261 . 1 693 . 64 ALA HB H 1.679 . 1 694 . 64 ALA C C 174.669 . 1 695 . 64 ALA CA C 49.615 . 1 696 . 64 ALA CB C 24.326 . 1 697 . 64 ALA N N 120.313 . 1 698 . 65 PHE H H 8.992 . 1 699 . 65 PHE HA H 5.593 . 1 700 . 65 PHE HB2 H 3.426 . 2 701 . 65 PHE HB3 H 2.966 . 2 702 . 65 PHE HD1 H 7.402 . 1 703 . 65 PHE HD2 H 7.402 . 1 704 . 65 PHE HE1 H 7.313 . 2 705 . 65 PHE HE2 H 7.311 . 2 706 . 65 PHE C C 175.251 . 1 707 . 65 PHE CA C 57.173 . 1 708 . 65 PHE CB C 42.650 . 1 709 . 65 PHE CD1 C 131.818 . 1 710 . 65 PHE CD2 C 131.818 . 1 711 . 65 PHE CE1 C 131.798 . 2 712 . 65 PHE CE2 C 131.823 . 2 713 . 65 PHE N N 118.036 . 1 714 . 66 ALA H H 9.005 . 1 715 . 66 ALA HA H 5.419 . 1 716 . 66 ALA HB H 1.181 . 1 717 . 66 ALA C C 174.491 . 1 718 . 66 ALA CA C 50.721 . 1 719 . 66 ALA CB C 24.828 . 1 720 . 66 ALA N N 123.073 . 1 721 . 67 GLU H H 8.505 . 1 722 . 67 GLU HA H 5.092 . 1 723 . 67 GLU HB2 H 2.105 . 2 724 . 67 GLU HB3 H 1.978 . 2 725 . 67 GLU HG2 H 2.422 . 2 726 . 67 GLU HG3 H 2.327 . 2 727 . 67 GLU C C 175.969 . 1 728 . 67 GLU CA C 53.321 . 1 729 . 67 GLU CB C 33.280 . 1 730 . 67 GLU CG C 35.188 . 1 731 . 67 GLU N N 115.139 . 1 732 . 68 ARG H H 9.090 . 1 733 . 68 ARG HA H 4.373 . 1 734 . 68 ARG HB2 H 1.900 . 2 735 . 68 ARG HB3 H 1.733 . 2 736 . 68 ARG HG2 H 1.633 . 2 737 . 68 ARG HG3 H 1.661 . 2 738 . 68 ARG HD2 H 3.250 . 2 739 . 68 ARG HD3 H 3.236 . 2 740 . 68 ARG C C 176.179 . 1 741 . 68 ARG CA C 57.793 . 1 742 . 68 ARG CB C 30.926 . 1 743 . 68 ARG CG C 27.063 . 1 744 . 68 ARG CD C 44.046 . 1 745 . 68 ARG N N 123.211 . 1 746 . 69 VAL H H 8.445 . 1 747 . 69 VAL HA H 4.199 . 1 748 . 69 VAL HB H 1.921 . 1 749 . 69 VAL HG1 H 0.898 . 1 750 . 69 VAL HG2 H 0.829 . 1 751 . 69 VAL C C 175.854 . 1 752 . 69 VAL CA C 62.010 . 1 753 . 69 VAL CB C 33.084 . 1 754 . 69 VAL CG1 C 21.515 . 1 755 . 69 VAL CG2 C 20.887 . 1 756 . 69 VAL N N 125.001 . 1 757 . 70 LEU H H 8.577 . 1 758 . 70 LEU HA H 4.419 . 1 759 . 70 LEU HB2 H 1.653 . 2 760 . 70 LEU HB3 H 1.541 . 2 761 . 70 LEU HG H 1.648 . 1 762 . 70 LEU HD1 H 0.954 . 1 763 . 70 LEU HD2 H 0.885 . 1 764 . 70 LEU C C 176.979 . 1 765 . 70 LEU CA C 55.186 . 1 766 . 70 LEU CB C 42.416 . 1 767 . 70 LEU CG C 27.123 . 1 768 . 70 LEU CD1 C 25.084 . 1 769 . 70 LEU CD2 C 23.248 . 1 770 . 70 LEU N N 127.744 . 1 stop_ save_ ######################## # Coupling constants # ######################## save_coupling_constants_set_1 _Saveframe_category coupling_constants _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Spectrometer_frequency_1H 500 _Mol_system_component_name ? _Text_data_format . _Text_data . loop_ _Coupling_constant_ID _Coupling_constant_code _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_name _Coupling_constant_value _Coupling_constant_min_value _Coupling_constant_max_value _Coupling_constant_value_error 1 3JHNHA 3 PHE H 3 PHE HA 9.04 . . 1.5 2 3JHNHA 5 LYS H 5 LYS HA 6.66 . . 1.5 3 3JHNHA 7 ALA H 7 ALA HA 5.61 . . 1.5 4 3JHNHA 8 MET H 8 MET HA 6.7 . . 1.5 5 3JHNHA 9 LYS H 9 LYS HA 6.63 . . 1.5 6 3JHNHA 10 ASN H 10 ASN HA 6.75 . . 1.5 7 3JHNHA 11 VAL H 11 VAL HA 3.98 . . 1.5 8 3JHNHA 13 VAL H 13 VAL HA 8.31 . . 1.5 9 3JHNHA 14 GLU H 14 GLU HA 9.19 . . 1.5 10 3JHNHA 15 ALA H 15 ALA HA 3.38 . . 1.5 11 3JHNHA 17 LYS H 17 LYS HA 8.24 . . 1.5 12 3JHNHA 18 GLU H 18 GLU HA 8.27 . . 1.5 13 3JHNHA 19 TYR H 19 TYR HA 8.59 . . 1.5 14 3JHNHA 20 GLU H 20 GLU HA 8.09 . . 1.5 15 3JHNHA 21 VAL H 21 VAL HA 9.22 . . 1.5 16 3JHNHA 22 THR H 22 THR HA 8.91 . . 1.5 17 3JHNHA 23 ILE H 23 ILE HA 6.19 . . 1.5 18 3JHNHA 24 GLU H 24 GLU HA 8.54 . . 1.5 19 3JHNHA 25 ASP H 25 ASP HA 5.98 . . 1.5 20 3JHNHA 26 MET H 26 MET HA 8.64 . . 1.5 21 3JHNHA 28 LYS H 28 LYS HA 4.33 . . 1.5 22 3JHNHA 31 ASP H 31 ASP HA 5.55 . . 1.5 23 3JHNHA 33 ILE H 33 ILE HA 9.08 . . 1.5 24 3JHNHA 34 ALA H 34 ALA HA 8.95 . . 1.5 25 3JHNHA 35 ARG H 35 ARG HA 8.4 . . 1.5 26 3JHNHA 36 ILE H 36 ILE HA 9.27 . . 1.5 27 3JHNHA 37 ASP H 37 ASP HA 6.18 . . 1.5 28 3JHNHA 39 PHE H 39 PHE HA 7.38 . . 1.5 29 3JHNHA 40 VAL H 40 VAL HA 5.46 . . 1.5 30 3JHNHA 41 VAL H 41 VAL HA 8.88 . . 1.5 31 3JHNHA 42 PHE H 42 PHE HA 5.73 . . 1.5 32 3JHNHA 43 VAL H 43 VAL HA 9.29 . . 1.5 33 3JHNHA 45 ASN H 45 ASN HA 6.5 . . 1.5 34 3JHNHA 46 ALA H 46 ALA HA 7.78 . . 1.5 35 3JHNHA 47 GLU H 47 GLU HA 6.77 . . 1.5 36 3JHNHA 48 LYS H 48 LYS HA 2.67 . . 1.5 37 3JHNHA 50 SER H 50 SER HA 6.04 . . 1.5 38 3JHNHA 51 VAL H 51 VAL HA 8.84 . . 1.5 39 3JHNHA 52 ILE H 52 ILE HA 8.25 . . 1.5 40 3JHNHA 53 ASN H 53 ASN HA 6.43 . . 1.5 41 3JHNHA 54 VAL H 54 VAL HA 9.08 . . 1.5 42 3JHNHA 55 LYS H 55 LYS HA 8.74 . . 1.5 43 3JHNHA 56 VAL H 56 VAL HA 4.14 . . 1.5 44 3JHNHA 57 THR H 57 THR HA 9.68 . . 1.5 45 3JHNHA 58 ALA H 58 ALA HA 6.88 . . 1.5 46 3JHNHA 59 VAL H 59 VAL HA 8.41 . . 1.5 47 3JHNHA 60 LYS H 60 LYS HA 8.95 . . 1.5 48 3JHNHA 61 GLU H 61 GLU HA 3.88 . . 1.5 49 3JHNHA 62 LYS H 62 LYS HA 8.83 . . 1.5 50 3JHNHA 63 PHE H 63 PHE HA 5.29 . . 1.5 51 3JHNHA 64 ALA H 64 ALA HA 8.04 . . 1.5 52 3JHNHA 65 PHE H 65 PHE HA 9.62 . . 1.5 53 3JHNHA 66 ALA H 66 ALA HA 7.28 . . 1.5 54 3JHNHA 67 GLU H 67 GLU HA 9.30 . . 1.5 55 3JHNHA 68 ARG H 68 ARG HA 3.80 . . 1.5 56 3JHNHA 69 VAL H 69 VAL HA 4.82 . . 1.5 57 3JHNHA 70 LEU H 70 LEU HA 7.07 . . 1.5 stop_ save_