data_4019 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C and 15N Resonance Assignments of Recombinant Poplar Plastocyanin ; _BMRB_accession_number 4019 _BMRB_flat_file_name bmr4019.str _Entry_type original _Submission_date 1996-08-19 _Accession_date 1997-04-01 _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 Koide Shohei . . 2 Gippert Garry P. . 3 Reymond Martine . . 4 Wright Peter E. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 562 "13C chemical shifts" 425 "15N chemical shifts" 101 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-04-14 original author . stop_ _Original_release_date 1999-04-14 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Koide, S., Gippert, G.P., Reymond, M., and Wright P.E., "1H, 13C and 15N Resonance Assignments of Recombinant Poplar Plastocyanin." ; _Citation_title ; 1H, 13C and 15N Resonance Assignments of Recombinant Poplar Plastocyanin ; _Citation_status published _Citation_type 'BMRB only' _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Koide Shohei . . 2 Gippert Garry P. . 3 Reymond Martine . . 4 Wright Peter E. . 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 'blue copper protein' 'NMR spectroscopy' overexpression 'triple resonance NMR' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_secondary_citation _Saveframe_category citation _Citation_full ; Gippert, G. P., "New Computational Methods for 3D NMR Data Analysis and Protein Structure Determination in High-Dimensional Internal Coordinate Space," Thesis, The Scripps Research Institute, La Jolla, CA USA (1995). ; _Citation_title ; New Computational Methods for 3D NMR Data Analysis and Protein Structure Determination in High-Dimensional Internal Coordinate Space ; _Citation_status . _Citation_type thesis _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gippert Garry P. . stop_ _Journal_abbreviation . _Journal_name_full . _Journal_volume . _Journal_issue . _Journal_CSD . _Book_title . _Book_chapter_title . _Book_volume . _Book_series . _Book_publisher . _Book_publisher_city . _Book_ISBN . _Conference_title . _Conference_site . _Conference_state_province . _Conference_country . _Conference_start_date . _Conference_end_date . _Conference_abstract_number . _Thesis_institution 'The Scripps Research Institute' _Thesis_institution_city 'La Jolla' _Thesis_institution_country USA _Page_first 4-1 _Page_last 4-88 _Year 1995 _Details . save_ ################################## # Molecular system description # ################################## save_plastocyanin _Saveframe_category molecular_system _Mol_system_name plastocyanin _Abbreviation_common Pc _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pc peptide' $Pc_peptide CuI $CU1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details 'recombinant poplar Pc' save_ ######################## # Monomeric polymers # ######################## save_Pc_peptide _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'plastocyanin peptide' _Abbreviation_common 'Pc peptide' _Molecular_mass . _Mol_thiol_state . _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 99 _Mol_residue_sequence ; IDVLLGADDGSLAFVPSEFS ISPGEKIVFKNNAGFPHNIV FDEDSIPSGVDASKISMSEE DLLNAKGETFEVALSNKGEY SFYCSPHQGAGMVGKVTVN ; loop_ _Residue_seq_code _Residue_label 1 ILE 2 ASP 3 VAL 4 LEU 5 LEU 6 GLY 7 ALA 8 ASP 9 ASP 10 GLY 11 SER 12 LEU 13 ALA 14 PHE 15 VAL 16 PRO 17 SER 18 GLU 19 PHE 20 SER 21 ILE 22 SER 23 PRO 24 GLY 25 GLU 26 LYS 27 ILE 28 VAL 29 PHE 30 LYS 31 ASN 32 ASN 33 ALA 34 GLY 35 PHE 36 PRO 37 HIS 38 ASN 39 ILE 40 VAL 41 PHE 42 ASP 43 GLU 44 ASP 45 SER 46 ILE 47 PRO 48 SER 49 GLY 50 VAL 51 ASP 52 ALA 53 SER 54 LYS 55 ILE 56 SER 57 MET 58 SER 59 GLU 60 GLU 61 ASP 62 LEU 63 LEU 64 ASN 65 ALA 66 LYS 67 GLY 68 GLU 69 THR 70 PHE 71 GLU 72 VAL 73 ALA 74 LEU 75 SER 76 ASN 77 LYS 78 GLY 79 GLU 80 TYR 81 SER 82 PHE 83 TYR 84 CYS 85 SER 86 PRO 87 HIS 88 GLN 89 GLY 90 ALA 91 GLY 92 MET 93 VAL 94 GLY 95 LYS 96 VAL 97 THR 98 VAL 99 ASN stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 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 BMRB 19247 plastocyanin 100.00 101 100.00 100.00 3.54e-63 PDB 1JXG "The 1.6 A Resolution Crystal Structure Of A Mutant Poplar Plastocyanin Bearing A 21-25 Engeneered Disulfide Bridge" 100.00 100 97.98 97.98 2.63e-61 PDB 1PLC "Accuracy And Precision In Protein Crystal Structure Analysis: Restrained Least-Squares Refinement Of The Crystal Structure Of P" 100.00 99 100.00 100.00 3.68e-63 PDB 1PNC "Accuracy And Precision In Protein Crystal Structure Analysis: Two Independent Refinements Of The Structure Of Poplar Plastocyan" 100.00 99 100.00 100.00 3.68e-63 PDB 1PND "Accuracy And Precision In Protein Crystal Structure Analysis: Two Independent Refinements Of The Structure Of Poplar Plastocyan" 100.00 99 100.00 100.00 3.68e-63 PDB 1TKW "The Transient Complex Of Poplar Plastocyanin With Turnip Cytochrome F Determined With Paramagnetic Nmr" 100.00 99 100.00 100.00 3.68e-63 PDB 2PCY "The Crystal Structure Of Poplar Apoplastocyanin At 1.8- Angstroms Resolution. The Geometry Of The Copper-Binding Site Is Create" 100.00 99 100.00 100.00 3.68e-63 PDB 3PCY "The Crystal Structure Of Mercury-Substituted Poplar Plastocyanin At 1.9-Angstroms Resolution" 100.00 99 100.00 100.00 3.68e-63 PDB 4DP7 "The 1.08 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 4.0" 100.00 99 100.00 100.00 3.68e-63 PDB 4DP8 "The 1.07 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 4.0" 100.00 99 100.00 100.00 3.68e-63 PDB 4DP9 "The 1.00 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 6.0" 100.00 99 100.00 100.00 3.68e-63 PDB 4DPA "The 1.05 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 6.0" 100.00 99 100.00 100.00 3.68e-63 PDB 4DPB "The 1.00 Angstrom Crystal Structure Of Oxidized (cuii) Poplar Plastocyanin A At Ph 8.0" 100.00 99 100.00 100.00 3.68e-63 PDB 4DPC "The 1.06 Angstrom Crystal Structure Of Reduced (cui) Poplar Plastocyanin A At Ph 8.0" 100.00 99 100.00 100.00 3.68e-63 PDB 4PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 100.00 99 100.00 100.00 3.68e-63 PDB 5PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 100.00 99 100.00 100.00 3.68e-63 PDB 6PCY "Crystal Structure Analyses Of Reduced (Cui) Poplar Plastocyanin At Six Ph Values" 100.00 99 100.00 100.00 3.68e-63 EMBL CAA90564 "plastocyanin a [Populus nigra]" 100.00 168 100.00 100.00 8.65e-65 GB ABK96770 "unknown [Populus trichocarpa x Populus deltoides]" 100.00 168 98.99 98.99 8.60e-64 GB EEE94750 "Plastocyanin family protein [Populus trichocarpa]" 100.00 168 100.00 100.00 8.65e-65 REF XP_002307754 "Plastocyanin family protein [Populus trichocarpa]" 100.00 168 100.00 100.00 8.65e-65 REF XP_011003094 "PREDICTED: plastocyanin A, chloroplastic [Populus euphratica]" 100.00 168 98.99 98.99 9.48e-64 SP P00299 "RecName: Full=Plastocyanin A, chloroplastic; Flags: Precursor" 100.00 168 100.00 100.00 8.65e-65 stop_ save_ ############# # Ligands # ############# save_CU1 _Saveframe_category ligand _Mol_type non-polymer _Name_common "CU1 (COPPER (I) ION)" _BMRB_code . _PDB_code CU1 _Molecular_mass 63.546 _Mol_charge 1 _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 Jul 12 13:52:12 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CU CU CU . 1 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $plastocyanin . mM none stop_ save_ save_sample_two _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $plastocyanin . mM [15N-U] stop_ save_ save_sample_three _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $plastocyanin . mM '[13C-U; 15N-U]' stop_ save_ ############################ # Computer software used # ############################ save_software_one _Saveframe_category software _Name FELIX _Version . loop_ _Vendor _Address _Electronic_address 'MSI/BIOSYM, San Diego' . . stop_ loop_ _Task 'Peak picking' 'Peak volume integration' stop_ _Details . save_ save_software_two _Saveframe_category software _Name GENMAC _Version . loop_ _Task 'Generate FELIX macros for NH strip manipulation' stop_ _Details . save_ save_software_three _Saveframe_category software _Name GENXPK _Version . loop_ _Task 'Assign new peaks' 'Automatically generate complete sets of crosspeak footprints' 'Compare homologous chemical shifts from different protein species' 'Monitor the relocation of footprints to new positions' stop_ _Details . save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label . save_ ####################### # Sample conditions # ####################### save_reporting_conditions_set_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7 . na temperature 303 . 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 _Correction_value . C 13 . ppm 0.00 . indirect . . . 0.25145002 -1.909 H2O H 1 protons ppm 4.74 . indirect . . . 1 0.0 p-dioxane H 1 'methylene protons' ppm 3.75 external direct . . . . 0.0 TMS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.1013291444 0.0 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_assignment_data_set_one _Saveframe_category assigned_chemical_shifts _Details ; (1) Internal (authors) notes: Assignments file written by GENXPK on Thu Mar 23 17:08:23 PST 1995 File: /home/garry/PCY/pop/.assignments RCS revision 1.62 date: 1995/08/22 12:09:48; author: garry (2) These assignments are also available via the WWW: http://www.scripps.edu/~garry/assignments.html (3) Identical chemical shifts for methylene proton resonances implies degeneracy. These resonances are: 17 S HB, 18 E HB, 20 S HB, 26 K HD, 26 K HE, 30 K HD, 30 K HE, 31 N HB, 35 F HB, 36 P HG, 46 I HG1, 54 K HD, 54 K HE, 59 E HB, 59 E HG, 60 E HG, 66 K HB, 68 E HG, 75 S HB, 77 K HD, 79 E HB, 79 E HG, 95 K HD, 95 K HE (4) Suffix "1" or "2" for isopropyl (VAL and LEU) methyl atom names explicitly implies correlated proton-carbon pairs. (5) Sidechain NH2 ASN (GLN) resonances 'stereo' assigned on the basis of NOEs to HB (HG) protons. ; loop_ _Sample_label $sample_one $sample_two $sample_three stop_ _Sample_conditions_label $reporting_conditions_set_one _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Pc peptide' _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 . 1 ILE CA C 57.7 0.10 1 2 . 1 ILE C C 167.5 0.10 1 3 . 1 ILE HA H 3.85 0.01 1 4 . 1 ILE CB C 36.7 0.10 1 5 . 1 ILE HB H 1.96 0.01 1 6 . 1 ILE CG1 C 26.3 0.10 1 7 . 1 ILE HG12 H 0.74 0.01 2 8 . 1 ILE HG13 H 1.44 0.01 2 9 . 1 ILE CD1 C 11.5 0.10 1 10 . 1 ILE HD1 H 0.6 0.01 1 11 . 1 ILE CG2 C 14.0 0.10 1 12 . 1 ILE HG2 H 0.56 0.01 1 13 . 2 ASP N N 128.7 0.10 1 14 . 2 ASP CA C 51.3 0.10 1 15 . 2 ASP C C 172.9 0.10 1 16 . 2 ASP H H 8.37 0.01 1 17 . 2 ASP HA H 5.28 0.01 1 18 . 2 ASP CB C 39.6 0.10 1 19 . 2 ASP HB2 H 2.28 0.01 2 20 . 2 ASP HB3 H 2.55 0.01 2 21 . 3 VAL N N 124.3 0.10 1 22 . 3 VAL CA C 58.8 0.10 1 23 . 3 VAL C C 173.4 0.10 1 24 . 3 VAL H H 8.86 0.01 1 25 . 3 VAL HA H 4.34 0.01 1 26 . 3 VAL CB C 33.1 0.10 1 27 . 3 VAL HB H 1.47 0.01 1 28 . 3 VAL CG2 C 19.7 0.10 2 29 . 3 VAL HG2 H -0.05 0.01 2 30 . 3 VAL CG1 C 19.6 0.10 2 31 . 3 VAL HG1 H 1.18 0.01 2 32 . 4 LEU N N 126.0 0.10 1 33 . 4 LEU CA C 52.8 0.10 1 34 . 4 LEU C C 175.0 0.10 1 35 . 4 LEU H H 8.97 0.01 1 36 . 4 LEU HA H 4.84 0.01 1 37 . 4 LEU CB C 40.8 0.10 1 38 . 4 LEU HB2 H 1.46 0.01 2 39 . 4 LEU HB3 H 1.96 0.01 2 40 . 4 LEU CG C 24.8 0.10 1 41 . 4 LEU HG H 1.87 0.01 1 42 . 4 LEU CD2 C 20.5 0.10 2 43 . 4 LEU HD2 H 0.83 0.01 2 44 . 4 LEU CD1 C 23.2 0.10 2 45 . 4 LEU HD1 H 0.93 0.01 2 46 . 5 LEU N N 119.8 0.10 1 47 . 5 LEU CA C 51.9 0.10 1 48 . 5 LEU C C 173.4 0.10 1 49 . 5 LEU H H 8.61 0.01 1 50 . 5 LEU HA H 4.08 0.01 1 51 . 5 LEU CB C 39.3 0.10 1 52 . 5 LEU HB2 H 0.83 0.01 2 53 . 5 LEU HB3 H 2.31 0.01 2 54 . 5 LEU CG C 24.8 0.10 1 55 . 5 LEU HG H 1.58 0.01 1 56 . 5 LEU CD2 C 25.0 0.10 2 57 . 5 LEU HD2 H 0.79 0.01 2 58 . 5 LEU CD1 C 24.9 0.10 2 59 . 5 LEU HD1 H 0.88 0.01 2 60 . 6 GLY N N 116.0 0.10 1 61 . 6 GLY CA C 42.6 0.10 1 62 . 6 GLY C C 170.9 0.10 1 63 . 6 GLY H H 8.04 0.01 1 64 . 6 GLY HA2 H 3.83 0.01 2 65 . 6 GLY HA3 H 5.22 0.01 2 66 . 7 ALA N N 125.1 0.10 1 67 . 7 ALA CA C 48.8 0.10 1 68 . 7 ALA C C 176.9 0.10 1 69 . 7 ALA H H 8.24 0.01 1 70 . 7 ALA HA H 4.53 0.01 1 71 . 7 ALA CB C 19.1 0.10 1 72 . 7 ALA HB H 1.5 0.01 1 73 . 8 ASP N N 119.5 0.10 1 74 . 8 ASP CA C 55.4 0.10 1 75 . 8 ASP C C 175.3 0.10 1 76 . 8 ASP H H 8.96 0.01 1 77 . 8 ASP HA H 4.23 0.01 1 78 . 8 ASP CB C 38.1 0.10 1 79 . 8 ASP HB2 H 2.58 0.01 2 80 . 8 ASP HB3 H 2.7 0.01 2 81 . 9 ASP N N 115.2 0.10 1 82 . 9 ASP CA C 51.4 0.10 1 83 . 9 ASP C C 175.1 0.10 1 84 . 9 ASP H H 7.67 0.01 1 85 . 9 ASP HA H 4.46 0.01 1 86 . 9 ASP CB C 37.8 0.10 1 87 . 9 ASP HB2 H 2.57 0.01 2 88 . 9 ASP HB3 H 3.08 0.01 2 89 . 10 GLY N N 108.5 0.10 1 90 . 10 GLY CA C 42.7 0.10 1 91 . 10 GLY C C 172.5 0.10 1 92 . 10 GLY H H 8.24 0.01 1 93 . 10 GLY HA2 H 3.33 0.01 2 94 . 10 GLY HA3 H 4.27 0.01 2 95 . 11 SER N N 115.8 0.10 1 96 . 11 SER CA C 58.2 0.10 1 97 . 11 SER C C 172.2 0.10 1 98 . 11 SER H H 8.07 0.01 1 99 . 11 SER HA H 4.13 0.01 1 100 . 11 SER CB C 61.3 0.10 1 101 . 11 SER HB2 H 3.75 0.01 2 102 . 11 SER HB3 H 3.8 0.01 2 103 . 12 LEU N N 126.1 0.10 1 104 . 12 LEU CA C 51.6 0.10 1 105 . 12 LEU C C 171.4 0.10 1 106 . 12 LEU H H 8.57 0.01 1 107 . 12 LEU HA H 4.07 0.01 1 108 . 12 LEU CB C 36.9 0.10 1 109 . 12 LEU HB2 H 0.98 0.01 2 110 . 12 LEU HB3 H 1.79 0.01 2 111 . 12 LEU CG C 23.2 0.10 1 112 . 12 LEU HG H 1.6 0.01 1 113 . 12 LEU CD2 C 20.2 0.10 2 114 . 12 LEU HD2 H 0.35 0.01 2 115 . 12 LEU CD1 C 23.4 0.10 2 116 . 12 LEU HD1 H 0.59 0.01 2 117 . 13 ALA N N 124.4 0.10 1 118 . 13 ALA CA C 48.4 0.10 1 119 . 13 ALA C C 174.8 0.10 1 120 . 13 ALA H H 7.1 0.01 1 121 . 13 ALA HA H 4.72 0.01 1 122 . 13 ALA CB C 20.4 0.10 1 123 . 13 ALA HB H 1.19 0.01 1 124 . 14 PHE N N 120.6 0.10 1 125 . 14 PHE CA C 56.2 0.10 1 126 . 14 PHE C C 174.3 0.10 1 127 . 14 PHE H H 8.97 0.01 1 128 . 14 PHE HA H 5.00 0.01 1 129 . 14 PHE CB C 38.7 0.10 1 130 . 14 PHE HB2 H 2.68 0.01 2 131 . 14 PHE HB3 H 3.21 0.01 2 132 . 14 PHE HD1 H 7.15 0.01 1 133 . 14 PHE HD2 H 7.15 0.01 1 134 . 14 PHE HE1 H 7.02 0.01 1 135 . 14 PHE HE2 H 7.02 0.01 1 136 . 14 PHE CZ C 127.2 0.10 1 137 . 14 PHE HZ H 7.1 0.01 1 138 . 15 VAL N N 121.4 0.10 1 139 . 15 VAL CA C 57.3 0.10 1 140 . 15 VAL H H 8.99 0.01 1 141 . 15 VAL HA H 4.59 0.01 1 142 . 15 VAL CB C 32.3 0.10 1 143 . 15 VAL HB H 2.24 0.01 1 144 . 15 VAL CG2 C 17.2 0.10 2 145 . 15 VAL HG2 H 0.8 0.01 2 146 . 15 VAL CG1 C 19.0 0.10 2 147 . 15 VAL HG1 H 0.97 0.01 2 148 . 16 PRO CA C 61.6 0.10 1 149 . 16 PRO C C 171.8 0.10 1 150 . 16 PRO HA H 5.1 0.01 1 151 . 16 PRO CB C 33.2 0.10 1 152 . 16 PRO HB2 H 2.36 0.01 2 153 . 16 PRO HB3 H 2.64 0.01 2 154 . 16 PRO CG C 22.1 0.10 1 155 . 16 PRO HG2 H 1.67 0.01 2 156 . 16 PRO HG3 H 1.93 0.01 2 157 . 16 PRO CD C 48.4 0.10 1 158 . 16 PRO HD2 H 3.56 0.01 2 159 . 16 PRO HD3 H 3.78 0.01 2 160 . 17 SER N N 107.4 0.10 1 161 . 17 SER CA C 57.1 0.10 1 162 . 17 SER C C 172.5 0.10 1 163 . 17 SER H H 8.18 0.01 1 164 . 17 SER HA H 4.71 0.01 1 165 . 17 SER CB C 62.8 0.10 1 166 . 17 SER HB2 H 4.5 0.01 2 167 . 17 SER HB3 H 4.5 0.01 2 168 . 18 GLU N N 119.7 0.10 1 169 . 18 GLU CA C 53.3 0.10 1 170 . 18 GLU C C 173.7 0.10 1 171 . 18 GLU H H 7.55 0.01 1 172 . 18 GLU HA H 5.65 0.01 1 173 . 18 GLU CB C 30.3 0.10 1 174 . 18 GLU HB2 H 2.00 0.01 2 175 . 18 GLU HB3 H 2.00 0.01 2 176 . 18 GLU CG C 34.6 0.10 1 177 . 18 GLU HG2 H 2.23 0.01 2 178 . 18 GLU HG3 H 2.33 0.01 2 179 . 19 PHE N N 118.9 0.10 1 180 . 19 PHE CA C 54.3 0.10 1 181 . 19 PHE C C 171.3 0.10 1 182 . 19 PHE H H 7.68 0.01 1 183 . 19 PHE HA H 5.05 0.01 1 184 . 19 PHE CB C 37.2 0.10 1 185 . 19 PHE HB2 H 3.1 0.01 2 186 . 19 PHE HB3 H 3.32 0.01 2 187 . 19 PHE HD1 H 6.75 0.01 1 188 . 19 PHE HD2 H 6.75 0.01 1 189 . 19 PHE HE1 H 7.02 0.01 1 190 . 19 PHE HE2 H 7.02 0.01 1 191 . 19 PHE HZ H 7.03 0.01 1 192 . 20 SER N N 115.2 0.10 1 193 . 20 SER CA C 54.7 0.10 1 194 . 20 SER C C 171.5 0.10 1 195 . 20 SER H H 8.68 0.01 1 196 . 20 SER HA H 5.85 0.01 1 197 . 20 SER CB C 64.2 0.10 1 198 . 20 SER HB2 H 3.83 0.01 2 199 . 20 SER HB3 H 3.83 0.01 2 200 . 21 ILE N N 115.0 0.10 1 201 . 21 ILE CA C 57.5 0.10 1 202 . 21 ILE C C 172.5 0.10 1 203 . 21 ILE H H 8.77 0.01 1 204 . 21 ILE HA H 4.84 0.01 1 205 . 21 ILE CB C 40.8 0.10 1 206 . 21 ILE HB H 2.11 0.01 1 207 . 21 ILE CG1 C 23.7 0.10 1 208 . 21 ILE HG12 H 0.76 0.01 2 209 . 21 ILE HG13 H 1.25 0.01 2 210 . 21 ILE CD1 C 11.9 0.10 1 211 . 21 ILE HD1 H 0.78 0.01 1 212 . 21 ILE CG2 C 16.9 0.10 1 213 . 21 ILE HG2 H 0.92 0.01 1 214 . 22 SER N N 116.6 0.10 1 215 . 22 SER CA C 54.8 0.10 1 216 . 22 SER H H 8.29 0.01 1 217 . 22 SER HA H 5.28 0.01 1 218 . 22 SER CB C 61.3 0.10 1 219 . 22 SER HB2 H 3.74 0.01 2 220 . 22 SER HB3 H 3.98 0.01 2 221 . 23 PRO CA C 62.5 0.10 1 222 . 23 PRO C C 176.2 0.10 1 223 . 23 PRO HA H 4.13 0.01 1 224 . 23 PRO CB C 29.5 0.10 1 225 . 23 PRO HB2 H 1.9 0.01 2 226 . 23 PRO HB3 H 2.38 0.01 2 227 . 23 PRO CG C 26.4 0.10 1 228 . 23 PRO HG2 H 1.75 0.01 2 229 . 23 PRO HG3 H 2.14 0.01 2 230 . 23 PRO CD C 48.3 0.10 1 231 . 23 PRO HD2 H 3.63 0.01 2 232 . 23 PRO HD3 H 4.07 0.01 2 233 . 24 GLY N N 113.7 0.10 1 234 . 24 GLY CA C 43.1 0.10 1 235 . 24 GLY C C 171.9 0.10 1 236 . 24 GLY H H 9.14 0.01 1 237 . 24 GLY HA2 H 3.37 0.01 2 238 . 24 GLY HA3 H 4.22 0.01 2 239 . 25 GLU N N 122.7 0.10 1 240 . 25 GLU CA C 54.6 0.10 1 241 . 25 GLU C C 172.6 0.10 1 242 . 25 GLU H H 7.86 0.01 1 243 . 25 GLU HA H 4.15 0.01 1 244 . 25 GLU CB C 28.7 0.10 1 245 . 25 GLU HB2 H 2.12 0.01 2 246 . 25 GLU HB3 H 2.17 0.01 2 247 . 25 GLU CG C 34.4 0.10 1 248 . 25 GLU HG2 H 2.22 0.01 2 249 . 25 GLU HG3 H 2.37 0.01 2 250 . 26 LYS N N 121.8 0.10 1 251 . 26 LYS CA C 53.9 0.10 1 252 . 26 LYS C C 173.9 0.10 1 253 . 26 LYS H H 8.08 0.01 1 254 . 26 LYS HA H 4.36 0.01 1 255 . 26 LYS CB C 31.9 0.10 1 256 . 26 LYS HB2 H 1.49 0.01 2 257 . 26 LYS HB3 H 1.58 0.01 2 258 . 26 LYS CG C 23.0 0.10 1 259 . 26 LYS HG2 H 1.18 0.01 2 260 . 26 LYS HG3 H 1.28 0.01 2 261 . 26 LYS CD C 27.3 0.10 1 262 . 26 LYS HD2 H 1.49 0.01 2 263 . 26 LYS HD3 H 1.49 0.01 2 264 . 26 LYS CE C 39.7 0.10 1 265 . 26 LYS HE2 H 2.8 0.01 2 266 . 26 LYS HE3 H 2.8 0.01 2 267 . 27 ILE N N 124.5 0.10 1 268 . 27 ILE CA C 58.8 0.10 1 269 . 27 ILE C C 172.6 0.10 1 270 . 27 ILE H H 8.89 0.01 1 271 . 27 ILE HA H 4.09 0.01 1 272 . 27 ILE CB C 37.3 0.10 1 273 . 27 ILE HB H 1.45 0.01 1 274 . 27 ILE CG1 C 25.2 0.10 1 275 . 27 ILE HG12 H 0.59 0.01 2 276 . 27 ILE HG13 H 1.72 0.01 2 277 . 27 ILE CD1 C 12.9 0.10 1 278 . 27 ILE HD1 H 0.78 0.01 1 279 . 27 ILE CG2 C 15.9 0.10 1 280 . 27 ILE HG2 H -0.26 0.01 1 281 . 28 VAL N N 126.7 0.10 1 282 . 28 VAL CA C 59.7 0.10 1 283 . 28 VAL C C 172.9 0.10 1 284 . 28 VAL H H 8.49 0.01 1 285 . 28 VAL HA H 4.1 0.01 1 286 . 28 VAL CB C 29.3 0.10 1 287 . 28 VAL HB H 2.34 0.01 1 288 . 28 VAL CG2 C 18.4 0.10 2 289 . 28 VAL HG2 H 0.71 0.01 2 290 . 28 VAL CG1 C 19.4 0.10 2 291 . 28 VAL HG1 H 0.77 0.01 2 292 . 29 PHE N N 126.6 0.10 1 293 . 29 PHE CA C 55.5 0.10 1 294 . 29 PHE C C 173.7 0.10 1 295 . 29 PHE H H 9.02 0.01 1 296 . 29 PHE HA H 5.24 0.01 1 297 . 29 PHE CB C 37.0 0.10 1 298 . 29 PHE HB2 H 2.87 0.01 2 299 . 29 PHE HB3 H 3.54 0.01 2 300 . 29 PHE HD1 H 7.27 0.01 1 301 . 29 PHE HD2 H 7.27 0.01 1 302 . 29 PHE CE1 C 128.9 0.10 1 303 . 29 PHE CE2 C 128.9 0.10 1 304 . 29 PHE HE1 H 6.78 0.01 1 305 . 29 PHE HE2 H 6.78 0.01 1 306 . 29 PHE CZ C 127.2 0.10 1 307 . 29 PHE HZ H 5.82 0.01 1 308 . 30 LYS N N 123.0 0.10 1 309 . 30 LYS CA C 52.8 0.10 1 310 . 30 LYS C C 173.9 0.10 1 311 . 30 LYS H H 9.25 0.01 1 312 . 30 LYS HA H 4.78 0.01 1 313 . 30 LYS CB C 33.5 0.10 1 314 . 30 LYS HB2 H 1.49 0.01 2 315 . 30 LYS HB3 H 1.72 0.01 2 316 . 30 LYS CG C 22.3 0.10 1 317 . 30 LYS HG2 H 1.19 0.01 2 318 . 30 LYS HG3 H 1.27 0.01 2 319 . 30 LYS CD C 27.5 0.10 1 320 . 30 LYS HD2 H 1.55 0.01 2 321 . 30 LYS HD3 H 1.55 0.01 2 322 . 30 LYS CE C 39.8 0.10 1 323 . 30 LYS HE2 H 2.81 0.01 2 324 . 30 LYS HE3 H 2.81 0.01 2 325 . 31 ASN N N 126.4 0.10 1 326 . 31 ASN CA C 52.6 0.10 1 327 . 31 ASN C C 174.9 0.10 1 328 . 31 ASN H H 9.11 0.01 1 329 . 31 ASN HA H 5.07 0.01 1 330 . 31 ASN CB C 36.9 0.10 1 331 . 31 ASN HB2 H 2.83 0.01 2 332 . 31 ASN HB3 H 2.83 0.01 2 333 . 31 ASN ND2 N 105.2 0.10 1 334 . 31 ASN HD21 H 5.06 0.01 1 335 . 31 ASN HD22 H 6.52 0.01 1 336 . 32 ASN N N 128.5 0.10 1 337 . 32 ASN CA C 54.4 0.10 1 338 . 32 ASN C C 171.1 0.10 1 339 . 32 ASN H H 9.17 0.01 1 340 . 32 ASN HA H 5.25 0.01 1 341 . 32 ASN CB C 40.4 0.10 1 342 . 32 ASN HB2 H 2.4 0.01 2 343 . 32 ASN HB3 H 3.56 0.01 2 344 . 32 ASN ND2 N 116.2 0.10 1 345 . 32 ASN HD21 H 7.72 0.01 1 346 . 32 ASN HD22 H 8.00 0.01 1 347 . 33 ALA N N 120.2 0.10 1 348 . 33 ALA CA C 50.7 0.10 1 349 . 33 ALA C C 175.6 0.10 1 350 . 33 ALA H H 9.15 0.01 1 351 . 33 ALA HA H 4.52 0.01 1 352 . 33 ALA CB C 20.3 0.10 1 353 . 33 ALA HB H 1.31 0.01 1 354 . 34 GLY N N 110.3 0.10 1 355 . 34 GLY CA C 44.7 0.10 1 356 . 34 GLY C C 169.7 0.10 1 357 . 34 GLY H H 8.79 0.01 1 358 . 34 GLY HA2 H 3.49 0.01 2 359 . 34 GLY HA3 H 3.58 0.01 2 360 . 35 PHE N N 114.1 0.10 1 361 . 35 PHE CA C 49.7 0.10 1 362 . 35 PHE H H 5.72 0.01 1 363 . 35 PHE HA H 3.17 0.01 1 364 . 35 PHE CB C 34.7 0.10 1 365 . 35 PHE HB2 H 3.17 0.01 2 366 . 35 PHE HB3 H 3.17 0.01 2 367 . 35 PHE HD1 H 6.77 0.01 1 368 . 35 PHE HD2 H 6.77 0.01 1 369 . 35 PHE HE1 H 7.25 0.01 1 370 . 35 PHE HE2 H 7.25 0.01 1 371 . 35 PHE CZ C 129.2 0.10 1 372 . 35 PHE HZ H 7.42 0.01 1 373 . 36 PRO CA C 60.8 0.10 1 374 . 36 PRO C C 171.8 0.10 1 375 . 36 PRO HA H 5.14 0.01 1 376 . 36 PRO CB C 35.6 0.10 1 377 . 36 PRO HB2 H 1.93 0.01 2 378 . 36 PRO HB3 H 2.45 0.01 2 379 . 36 PRO CG C 23.1 0.10 1 380 . 36 PRO HG2 H 1.94 0.01 2 381 . 36 PRO HG3 H 1.94 0.01 2 382 . 36 PRO CD C 50.1 0.10 1 383 . 36 PRO HD2 H 3.54 0.01 2 384 . 36 PRO HD3 H 3.83 0.01 2 385 . 37 HIS N N 116.0 0.10 1 386 . 37 HIS CA C 52.8 0.10 1 387 . 37 HIS C C 173.2 0.10 1 388 . 37 HIS H H 7.54 0.01 1 389 . 37 HIS HA H 5.82 0.01 1 390 . 37 HIS CB C 36.4 0.10 1 391 . 37 HIS HB2 H 2.7 0.01 2 392 . 37 HIS HB3 H 3.48 0.01 2 393 . 37 HIS CE1 C 136.3 0.10 1 394 . 37 HIS HE1 H 7.16 0.01 1 395 . 37 HIS CD2 C 117.8 0.10 1 396 . 37 HIS HD2 H 7.72 0.01 1 397 . 37 HIS NE2 N 161.7 0.10 1 398 . 37 HIS HE2 H 11.53 0.01 1 399 . 38 ASN N N 121.5 0.10 1 400 . 38 ASN CA C 51.6 0.10 1 401 . 38 ASN C C 168.6 0.10 1 402 . 38 ASN H H 10.01 0.01 1 403 . 38 ASN HA H 4.26 0.01 1 404 . 38 ASN CB C 38.7 0.10 1 405 . 38 ASN HB2 H 3.06 0.01 2 406 . 38 ASN HB3 H 3.17 0.01 2 407 . 38 ASN ND2 N 106.8 0.10 1 408 . 38 ASN HD21 H 5.83 0.01 1 409 . 38 ASN HD22 H 7.29 0.01 1 410 . 39 ILE N N 114.0 0.10 1 411 . 39 ILE CA C 59.3 0.10 1 412 . 39 ILE C C 171.5 0.10 1 413 . 39 ILE H H 6.38 0.01 1 414 . 39 ILE HA H 4.35 0.01 1 415 . 39 ILE CB C 37.6 0.10 1 416 . 39 ILE HB H 1.19 0.01 1 417 . 39 ILE CG1 C 26.2 0.10 1 418 . 39 ILE HG12 H 0.16 0.01 2 419 . 39 ILE HG13 H 0.72 0.01 2 420 . 39 ILE CD1 C 13.4 0.10 1 421 . 39 ILE HD1 H 0.39 0.01 1 422 . 39 ILE CG2 C 16.9 0.10 1 423 . 39 ILE HG2 H -0.03 0.01 1 424 . 40 VAL N N 125.6 0.10 1 425 . 40 VAL CA C 58.8 0.10 1 426 . 40 VAL C C 172.6 0.10 1 427 . 40 VAL H H 8.81 0.01 1 428 . 40 VAL HA H 3.98 0.01 1 429 . 40 VAL CB C 33.3 0.10 1 430 . 40 VAL HB H 0.99 0.01 1 431 . 40 VAL CG2 C 18.4 0.10 2 432 . 40 VAL HG2 H 0.6 0.01 2 433 . 40 VAL CG1 C 20.1 0.10 2 434 . 40 VAL HG1 H 0.8 0.01 2 435 . 41 PHE N N 122.0 0.10 1 436 . 41 PHE CA C 55.7 0.10 1 437 . 41 PHE C C 173.1 0.10 1 438 . 41 PHE H H 8.54 0.01 1 439 . 41 PHE HA H 4.64 0.01 1 440 . 41 PHE CB C 38.0 0.10 1 441 . 41 PHE HB2 H 2.75 0.01 2 442 . 41 PHE HB3 H 2.85 0.01 2 443 . 41 PHE HD1 H 7.33 0.01 1 444 . 41 PHE HD2 H 7.33 0.01 1 445 . 41 PHE HE1 H 7.15 0.01 1 446 . 41 PHE HE2 H 7.15 0.01 1 447 . 41 PHE CZ C 126.0 0.10 1 448 . 41 PHE HZ H 6.68 0.01 1 449 . 42 ASP N N 120.8 0.10 1 450 . 42 ASP CA C 51.8 0.10 1 451 . 42 ASP C C 175.1 0.10 1 452 . 42 ASP H H 8.45 0.01 1 453 . 42 ASP HA H 4.66 0.01 1 454 . 42 ASP CB C 40.4 0.10 1 455 . 42 ASP HB2 H 2.55 0.01 2 456 . 42 ASP HB3 H 2.95 0.01 2 457 . 43 GLU N N 125.5 0.10 1 458 . 43 GLU CA C 56.9 0.10 1 459 . 43 GLU C C 174.5 0.10 1 460 . 43 GLU H H 8.76 0.01 1 461 . 43 GLU HA H 4.01 0.01 1 462 . 43 GLU CB C 27.7 0.10 1 463 . 43 GLU HB2 H 2.12 0.01 2 464 . 43 GLU HB3 H 2.23 0.01 2 465 . 43 GLU CG C 33.3 0.10 1 466 . 43 GLU HG2 H 2.35 0.01 2 467 . 43 GLU HG3 H 2.43 0.01 2 468 . 44 ASP N N 117.5 0.10 1 469 . 44 ASP CA C 53.3 0.10 1 470 . 44 ASP C C 175.0 0.10 1 471 . 44 ASP H H 8.38 0.01 1 472 . 44 ASP HA H 4.85 0.01 1 473 . 44 ASP CB C 39.5 0.10 1 474 . 44 ASP HB2 H 2.73 0.01 2 475 . 44 ASP HB3 H 2.86 0.01 2 476 . 45 SER N N 116.3 0.10 1 477 . 45 SER CA C 54.7 0.10 1 478 . 45 SER C C 170.9 0.10 1 479 . 45 SER H H 8.19 0.01 1 480 . 45 SER HA H 4.79 0.01 1 481 . 45 SER CB C 62.3 0.10 1 482 . 45 SER HB2 H 3.71 0.01 2 483 . 45 SER HB3 H 4.11 0.01 2 484 . 46 ILE N N 114.9 0.10 1 485 . 46 ILE CA C 56.8 0.10 1 486 . 46 ILE H H 7.14 0.01 1 487 . 46 ILE HA H 5.04 0.01 1 488 . 46 ILE CB C 37.6 0.10 1 489 . 46 ILE HB H 1.74 0.01 1 490 . 46 ILE CG1 C 22.0 0.10 1 491 . 46 ILE HG12 H 1.35 0.01 2 492 . 46 ILE HG13 H 1.35 0.01 2 493 . 46 ILE CD1 C 13.1 0.10 1 494 . 46 ILE HD1 H 0.82 0.01 1 495 . 46 ILE CG2 C 17.1 0.10 1 496 . 46 ILE HG2 H 1.36 0.01 1 497 . 47 PRO CA C 61.1 0.10 1 498 . 47 PRO C C 173.9 0.10 1 499 . 47 PRO HA H 4.3 0.01 1 500 . 47 PRO CB C 30.2 0.10 1 501 . 47 PRO HB2 H 1.47 0.01 2 502 . 47 PRO HB3 H 2.36 0.01 2 503 . 47 PRO CG C 27.2 0.10 1 504 . 47 PRO HG2 H 1.22 0.01 2 505 . 47 PRO HG3 H 1.41 0.01 2 506 . 47 PRO CD C 48.0 0.10 1 507 . 47 PRO HD2 H 2.13 0.01 2 508 . 47 PRO HD3 H 2.7 0.01 2 509 . 48 SER N N 115.3 0.10 1 510 . 48 SER CA C 57.8 0.10 1 511 . 48 SER C C 173.9 0.10 1 512 . 48 SER H H 8.3 0.01 1 513 . 48 SER HA H 4.25 0.01 1 514 . 48 SER CB C 61.2 0.10 1 515 . 48 SER HB2 H 3.86 0.01 2 516 . 48 SER HB3 H 3.88 0.01 2 517 . 49 GLY N N 112.5 0.10 1 518 . 49 GLY CA C 43.2 0.10 1 519 . 49 GLY C C 172.2 0.10 1 520 . 49 GLY H H 8.77 0.01 1 521 . 49 GLY HA2 H 3.67 0.01 2 522 . 49 GLY HA3 H 4.22 0.01 2 523 . 50 VAL N N 120.8 0.10 1 524 . 50 VAL CA C 60.3 0.10 1 525 . 50 VAL C C 172.3 0.10 1 526 . 50 VAL H H 7.43 0.01 1 527 . 50 VAL HA H 3.94 0.01 1 528 . 50 VAL CB C 30.6 0.10 1 529 . 50 VAL HB H 2.02 0.01 1 530 . 50 VAL CG2 C 20.6 0.10 2 531 . 50 VAL HG2 H 0.84 0.01 2 532 . 50 VAL CG1 C 20.2 0.10 2 533 . 50 VAL HG1 H 0.89 0.01 2 534 . 51 ASP N N 126.6 0.10 1 535 . 51 ASP CA C 50.3 0.10 1 536 . 51 ASP C C 175.2 0.10 1 537 . 51 ASP H H 8.34 0.01 1 538 . 51 ASP HA H 4.87 0.01 1 539 . 51 ASP CB C 39.2 0.10 1 540 . 51 ASP HB2 H 2.62 0.01 2 541 . 51 ASP HB3 H 2.88 0.01 2 542 . 52 ALA N N 129.6 0.10 1 543 . 52 ALA CA C 53.0 0.10 1 544 . 52 ALA C C 177.8 0.10 1 545 . 52 ALA H H 9.36 0.01 1 546 . 52 ALA HA H 3.81 0.01 1 547 . 52 ALA CB C 16.6 0.10 1 548 . 52 ALA HB H 1.53 0.01 1 549 . 53 SER N N 114.1 0.10 1 550 . 53 SER CA C 59.6 0.10 1 551 . 53 SER C C 174.7 0.10 1 552 . 53 SER H H 8.7 0.01 1 553 . 53 SER HA H 4.32 0.01 1 554 . 53 SER CB C 61.1 0.10 1 555 . 53 SER HB2 H 4.03 0.01 2 556 . 53 SER HB3 H 4.08 0.01 2 557 . 54 LYS N N 118.8 0.10 1 558 . 54 LYS CA C 55.0 0.10 1 559 . 54 LYS C C 175.9 0.10 1 560 . 54 LYS H H 7.38 0.01 1 561 . 54 LYS HA H 4.43 0.01 1 562 . 54 LYS CB C 31.1 0.10 1 563 . 54 LYS HB2 H 1.97 0.01 2 564 . 54 LYS HB3 H 2.09 0.01 2 565 . 54 LYS CG C 23.5 0.10 1 566 . 54 LYS HG2 H 1.44 0.01 2 567 . 54 LYS HG3 H 1.59 0.01 2 568 . 54 LYS CD C 26.5 0.10 1 569 . 54 LYS HD2 H 1.74 0.01 2 570 . 54 LYS HD3 H 1.74 0.01 2 571 . 54 LYS CE C 40.3 0.10 1 572 . 54 LYS HE2 H 3.05 0.01 2 573 . 54 LYS HE3 H 3.05 0.01 2 574 . 55 ILE N N 109.4 0.10 1 575 . 55 ILE CA C 59.1 0.10 1 576 . 55 ILE C C 170.0 0.10 1 577 . 55 ILE H H 7.03 0.01 1 578 . 55 ILE HA H 4.61 0.01 1 579 . 55 ILE CB C 36.2 0.10 1 580 . 55 ILE HB H 1.84 0.01 1 581 . 55 ILE CG1 C 24.0 0.10 1 582 . 55 ILE HG12 H 1.00 0.01 2 583 . 55 ILE HG13 H 1.14 0.01 2 584 . 55 ILE CD1 C 11.5 0.10 1 585 . 55 ILE HD1 H -0.07 0.01 1 586 . 55 ILE CG2 C 15.7 0.10 1 587 . 55 ILE HG2 H 0.66 0.01 1 588 . 56 SER N N 110.2 0.10 1 589 . 56 SER CA C 56.2 0.10 1 590 . 56 SER C C 173.3 0.10 1 591 . 56 SER H H 6.69 0.01 1 592 . 56 SER HA H 5.05 0.01 1 593 . 56 SER CB C 64.9 0.10 1 594 . 56 SER HB2 H 3.76 0.01 2 595 . 56 SER HB3 H 4.4 0.01 2 596 . 56 SER HG H 5.76 0.01 1 597 . 57 MET N N 122.6 0.10 1 598 . 57 MET CA C 55.0 0.10 1 599 . 57 MET C C 174.5 0.10 1 600 . 57 MET H H 8.36 0.01 1 601 . 57 MET HA H 4.06 0.01 1 602 . 57 MET CB C 31.3 0.10 1 603 . 57 MET HB2 H 1.44 0.01 2 604 . 57 MET HB3 H 2.12 0.01 2 605 . 57 MET CG C 29.4 0.10 1 606 . 57 MET HG2 H 1.16 0.01 2 607 . 57 MET HG3 H 1.72 0.01 2 608 . 57 MET CE C 13.8 0.10 1 609 . 57 MET HE H 1.85 0.01 1 610 . 58 SER N N 116.3 0.10 1 611 . 58 SER CA C 56.5 0.10 1 612 . 58 SER C C 174.1 0.10 1 613 . 58 SER H H 8.67 0.01 1 614 . 58 SER HA H 4.39 0.01 1 615 . 58 SER CB C 61.6 0.10 1 616 . 58 SER HB2 H 3.89 0.01 2 617 . 58 SER HB3 H 3.98 0.01 2 618 . 59 GLU N N 122.5 0.10 1 619 . 59 GLU CA C 57.8 0.10 1 620 . 59 GLU C C 175.0 0.10 1 621 . 59 GLU H H 8.66 0.01 1 622 . 59 GLU HA H 3.83 0.01 1 623 . 59 GLU CB C 27.6 0.10 1 624 . 59 GLU HB2 H 2.07 0.01 2 625 . 59 GLU HB3 H 2.07 0.01 2 626 . 59 GLU CG C 34.1 0.10 1 627 . 59 GLU HG2 H 2.38 0.01 2 628 . 59 GLU HG3 H 2.38 0.01 2 629 . 60 GLU N N 113.9 0.10 1 630 . 60 GLU CA C 54.4 0.10 1 631 . 60 GLU C C 174.1 0.10 1 632 . 60 GLU H H 8.21 0.01 1 633 . 60 GLU HA H 4.19 0.01 1 634 . 60 GLU CB C 27.9 0.10 1 635 . 60 GLU HB2 H 1.88 0.01 2 636 . 60 GLU HB3 H 2.13 0.01 2 637 . 60 GLU CG C 34.1 0.10 1 638 . 60 GLU HG2 H 2.24 0.01 2 639 . 60 GLU HG3 H 2.24 0.01 2 640 . 61 ASP N N 122.1 0.10 1 641 . 61 ASP CA C 51.9 0.10 1 642 . 61 ASP C C 172.0 0.10 1 643 . 61 ASP H H 7.66 0.01 1 644 . 61 ASP HA H 4.73 0.01 1 645 . 61 ASP CB C 40.3 0.10 1 646 . 61 ASP HB2 H 2.62 0.01 2 647 . 61 ASP HB3 H 2.69 0.01 2 648 . 62 LEU N N 118.8 0.10 1 649 . 62 LEU CA C 51.8 0.10 1 650 . 62 LEU C C 174.2 0.10 1 651 . 62 LEU H H 7.9 0.01 1 652 . 62 LEU HA H 4.56 0.01 1 653 . 62 LEU CB C 44.4 0.10 1 654 . 62 LEU HB2 H 1.22 0.01 2 655 . 62 LEU HB3 H 1.58 0.01 2 656 . 62 LEU CG C 24.6 0.10 1 657 . 62 LEU HG H 1.46 0.01 1 658 . 62 LEU CD2 C 21.3 0.10 2 659 . 62 LEU HD2 H 0.64 0.01 2 660 . 62 LEU CD1 C 23.5 0.10 2 661 . 62 LEU HD1 H 0.8 0.01 2 662 . 63 LEU N N 120.3 0.10 1 663 . 63 LEU CA C 52.4 0.10 1 664 . 63 LEU C C 175.3 0.10 1 665 . 63 LEU H H 8.95 0.01 1 666 . 63 LEU HA H 4.53 0.01 1 667 . 63 LEU CB C 38.9 0.10 1 668 . 63 LEU HB2 H 1.14 0.01 2 669 . 63 LEU HB3 H 1.83 0.01 2 670 . 63 LEU CG C 24.1 0.10 1 671 . 63 LEU HG H 1.46 0.01 1 672 . 63 LEU CD2 C 24.3 0.10 2 673 . 63 LEU HD2 H 0.64 0.01 2 674 . 63 LEU CD1 C 20.8 0.10 2 675 . 63 LEU HD1 H 0.77 0.01 2 676 . 64 ASN N N 124.2 0.10 1 677 . 64 ASN CA C 53.3 0.10 1 678 . 64 ASN C C 172.2 0.10 1 679 . 64 ASN H H 8.45 0.01 1 680 . 64 ASN HA H 4.64 0.01 1 681 . 64 ASN CB C 39.8 0.10 1 682 . 64 ASN HB2 H 2.63 0.01 2 683 . 64 ASN HB3 H 2.73 0.01 2 684 . 64 ASN ND2 N 112.7 0.10 1 685 . 64 ASN HD21 H 6.7 0.01 1 686 . 64 ASN HD22 H 7.55 0.01 1 687 . 65 ALA N N 120.4 0.10 1 688 . 65 ALA CA C 48.2 0.10 1 689 . 65 ALA C C 175.4 0.10 1 690 . 65 ALA H H 8.12 0.01 1 691 . 65 ALA HA H 4.24 0.01 1 692 . 65 ALA CB C 19.7 0.10 1 693 . 65 ALA HB H 1.23 0.01 1 694 . 66 LYS N N 125.2 0.10 1 695 . 66 LYS CA C 56.8 0.10 1 696 . 66 LYS C C 175.2 0.10 1 697 . 66 LYS H H 8.57 0.01 1 698 . 66 LYS HA H 3.22 0.01 1 699 . 66 LYS CB C 30.4 0.10 1 700 . 66 LYS HB2 H 1.81 0.01 2 701 . 66 LYS HB3 H 1.81 0.01 2 702 . 66 LYS CG C 23.4 0.10 1 703 . 66 LYS HG2 H 1.59 0.01 2 704 . 66 LYS HG3 H 1.64 0.01 2 705 . 66 LYS CD C 27.7 0.10 1 706 . 66 LYS HD2 H 1.85 0.01 2 707 . 66 LYS HD3 H 1.93 0.01 2 708 . 66 LYS CE C 40.5 0.10 1 709 . 66 LYS HE2 H 3.18 0.01 2 710 . 66 LYS HE3 H 3.3 0.01 2 711 . 67 GLY N N 113.6 0.10 1 712 . 67 GLY CA C 43.3 0.10 1 713 . 67 GLY C C 172.1 0.10 1 714 . 67 GLY H H 8.72 0.01 1 715 . 67 GLY HA2 H 3.52 0.01 2 716 . 67 GLY HA3 H 4.43 0.01 2 717 . 68 GLU N N 120.3 0.10 1 718 . 68 GLU CA C 56.1 0.10 1 719 . 68 GLU C C 174.1 0.10 1 720 . 68 GLU H H 7.31 0.01 1 721 . 68 GLU HA H 4.35 0.01 1 722 . 68 GLU CB C 30.1 0.10 1 723 . 68 GLU HB2 H 2.02 0.01 2 724 . 68 GLU HB3 H 2.2 0.01 2 725 . 68 GLU CG C 35.9 0.10 1 726 . 68 GLU HG2 H 2.39 0.01 2 727 . 68 GLU HG3 H 2.39 0.01 2 728 . 69 THR N N 110.2 0.10 1 729 . 69 THR CA C 57.3 0.10 1 730 . 69 THR C C 172.4 0.10 1 731 . 69 THR H H 8.32 0.01 1 732 . 69 THR HA H 5.91 0.01 1 733 . 69 THR CB C 71.5 0.10 1 734 . 69 THR HB H 4.07 0.01 1 735 . 69 THR CG2 C 20.1 0.10 1 736 . 69 THR HG2 H 1.11 0.01 1 737 . 70 PHE N N 121.1 0.10 1 738 . 70 PHE CA C 55.8 0.10 1 739 . 70 PHE C C 171.5 0.10 1 740 . 70 PHE H H 8.79 0.01 1 741 . 70 PHE HA H 4.96 0.01 1 742 . 70 PHE CB C 41.8 0.10 1 743 . 70 PHE HB2 H 2.77 0.01 2 744 . 70 PHE HB3 H 3.35 0.01 2 745 . 70 PHE HD1 H 7.21 0.01 1 746 . 70 PHE HD2 H 7.21 0.01 1 747 . 70 PHE HE1 H 7.3 0.01 1 748 . 70 PHE HE2 H 7.3 0.01 1 749 . 70 PHE CZ C 128.2 0.10 1 750 . 70 PHE HZ H 6.94 0.01 1 751 . 71 GLU N N 126.1 0.10 1 752 . 71 GLU CA C 52.0 0.10 1 753 . 71 GLU C C 173.0 0.10 1 754 . 71 GLU H H 7.92 0.01 1 755 . 71 GLU HA H 5.54 0.01 1 756 . 71 GLU CB C 30.7 0.10 1 757 . 71 GLU HB2 H 1.7 0.01 2 758 . 71 GLU HB3 H 1.77 0.01 2 759 . 71 GLU CG C 34.6 0.10 1 760 . 71 GLU HG2 H 2.02 0.01 2 761 . 71 GLU HG3 H 2.15 0.01 2 762 . 72 VAL N N 119.6 0.10 1 763 . 72 VAL CA C 58.2 0.10 1 764 . 72 VAL C C 170.4 0.10 1 765 . 72 VAL H H 8.57 0.01 1 766 . 72 VAL HA H 4.24 0.01 1 767 . 72 VAL CB C 33.7 0.10 1 768 . 72 VAL HB H 1.79 0.01 1 769 . 72 VAL CG2 C 18.8 0.10 2 770 . 72 VAL HG2 H 0.89 0.01 2 771 . 72 VAL CG1 C 19.5 0.10 2 772 . 72 VAL HG1 H 0.97 0.01 2 773 . 73 ALA N N 128.6 0.10 1 774 . 73 ALA CA C 48.5 0.10 1 775 . 73 ALA C C 174.0 0.10 1 776 . 73 ALA H H 8.31 0.01 1 777 . 73 ALA HA H 4.92 0.01 1 778 . 73 ALA CB C 18.6 0.10 1 779 . 73 ALA HB H 1.03 0.01 1 780 . 74 LEU N N 120.2 0.10 1 781 . 74 LEU CA C 51.4 0.10 1 782 . 74 LEU C C 174.3 0.10 1 783 . 74 LEU H H 7.66 0.01 1 784 . 74 LEU HA H 4.5 0.01 1 785 . 74 LEU CB C 41.4 0.10 1 786 . 74 LEU HB2 H 0.92 0.01 2 787 . 74 LEU HB3 H 1.46 0.01 2 788 . 74 LEU CG C 24.3 0.10 1 789 . 74 LEU HG H 1.19 0.01 1 790 . 74 LEU CD2 C 23.0 0.10 2 791 . 74 LEU HD2 H -0.23 0.01 2 792 . 74 LEU CD1 C 20.8 0.10 2 793 . 74 LEU HD1 H 0.24 0.01 2 794 . 75 SER N N 114.8 0.10 1 795 . 75 SER CA C 57.5 0.10 1 796 . 75 SER C C 171.6 0.10 1 797 . 75 SER H H 8.71 0.01 1 798 . 75 SER HA H 4.42 0.01 1 799 . 75 SER CB C 63.0 0.10 1 800 . 75 SER HB2 H 3.72 0.01 2 801 . 75 SER HB3 H 3.72 0.01 2 802 . 76 ASN N N 119.8 0.10 1 803 . 76 ASN CA C 51.9 0.10 1 804 . 76 ASN C C 174.2 0.10 1 805 . 76 ASN H H 7.95 0.01 1 806 . 76 ASN HA H 4.64 0.01 1 807 . 76 ASN CB C 35.7 0.10 1 808 . 76 ASN HB2 H 2.47 0.01 2 809 . 76 ASN HB3 H 2.68 0.01 2 810 . 76 ASN ND2 N 112.7 0.10 1 811 . 76 ASN HD21 H 7.06 0.01 1 812 . 76 ASN HD22 H 7.41 0.01 1 813 . 77 LYS N N 124.5 0.10 1 814 . 77 LYS CA C 56.1 0.10 1 815 . 77 LYS C C 173.8 0.10 1 816 . 77 LYS H H 8.78 0.01 1 817 . 77 LYS HA H 4.03 0.01 1 818 . 77 LYS CB C 31.6 0.10 1 819 . 77 LYS HB2 H 1.77 0.01 2 820 . 77 LYS HB3 H 1.91 0.01 2 821 . 77 LYS CG C 24.5 0.10 1 822 . 77 LYS HG2 H 1.32 0.01 2 823 . 77 LYS HG3 H 1.67 0.01 2 824 . 77 LYS CD C 27.8 0.10 1 825 . 77 LYS HD2 H 1.79 0.01 2 826 . 77 LYS HD3 H 1.79 0.01 2 827 . 77 LYS CE C 40.4 0.10 1 828 . 77 LYS HE2 H 3.02 0.01 2 829 . 77 LYS HE3 H 3.07 0.01 2 830 . 78 GLY N N 107.9 0.10 1 831 . 78 GLY CA C 41.8 0.10 1 832 . 78 GLY C C 169.8 0.10 1 833 . 78 GLY H H 8.76 0.01 1 834 . 78 GLY HA2 H 3.86 0.01 2 835 . 78 GLY HA3 H 4.59 0.01 2 836 . 79 GLU N N 119.0 0.10 1 837 . 79 GLU CA C 54.0 0.10 1 838 . 79 GLU C C 173.8 0.10 1 839 . 79 GLU H H 8.28 0.01 1 840 . 79 GLU HA H 5.02 0.01 1 841 . 79 GLU CB C 30.1 0.10 1 842 . 79 GLU HB2 H 1.88 0.01 2 843 . 79 GLU HB3 H 1.88 0.01 2 844 . 79 GLU CG C 34.7 0.10 1 845 . 79 GLU HG2 H 2.25 0.01 2 846 . 79 GLU HG3 H 2.25 0.01 2 847 . 80 TYR N N 122.5 0.10 1 848 . 80 TYR CA C 54.6 0.10 1 849 . 80 TYR C C 173.4 0.10 1 850 . 80 TYR H H 9.6 0.01 1 851 . 80 TYR HA H 5.44 0.01 1 852 . 80 TYR CB C 37.9 0.10 1 853 . 80 TYR HB2 H 3.01 0.01 2 854 . 80 TYR HB3 H 3.71 0.01 2 855 . 80 TYR CD1 C 131.7 0.10 1 856 . 80 TYR CD2 C 131.7 0.10 1 857 . 80 TYR HD1 H 7.11 0.01 1 858 . 80 TYR HD2 H 7.11 0.01 1 859 . 80 TYR CE1 C 116.2 0.10 1 860 . 80 TYR CE2 C 116.2 0.10 1 861 . 80 TYR HE1 H 6.57 0.01 1 862 . 80 TYR HE2 H 6.57 0.01 1 863 . 80 TYR HH H 10.05 0.01 1 864 . 81 SER N N 118.4 0.10 1 865 . 81 SER CA C 56.4 0.10 1 866 . 81 SER C C 170.7 0.10 1 867 . 81 SER H H 8.3 0.01 1 868 . 81 SER HA H 5.27 0.01 1 869 . 81 SER CB C 62.8 0.10 1 870 . 81 SER HB2 H 4.00 0.01 2 871 . 81 SER HB3 H 4.16 0.01 2 872 . 82 PHE N N 120.0 0.10 1 873 . 82 PHE CA C 53.1 0.10 1 874 . 82 PHE C C 171.6 0.10 1 875 . 82 PHE H H 7.99 0.01 1 876 . 82 PHE HA H 5.3 0.01 1 877 . 82 PHE CB C 38.9 0.10 1 878 . 82 PHE HB2 H 1.57 0.01 2 879 . 82 PHE HB3 H 1.92 0.01 2 880 . 82 PHE CD1 C 130.3 0.10 1 881 . 82 PHE CD2 C 130.3 0.10 1 882 . 82 PHE HD1 H 6.26 0.01 1 883 . 82 PHE HD2 H 6.26 0.01 1 884 . 82 PHE CE1 C 127.9 0.10 1 885 . 82 PHE CE2 C 127.9 0.10 1 886 . 82 PHE HE1 H 5.79 0.01 1 887 . 82 PHE HE2 H 5.79 0.01 1 888 . 82 PHE CZ C 126.0 0.10 1 889 . 82 PHE HZ H 6.92 0.01 1 890 . 83 TYR N N 116.1 0.10 1 891 . 83 TYR CA C 54.2 0.10 1 892 . 83 TYR C C 169.2 0.10 1 893 . 83 TYR H H 9.24 0.01 1 894 . 83 TYR HA H 5.31 0.01 1 895 . 83 TYR CB C 39.0 0.10 1 896 . 83 TYR HB2 H 3.03 0.01 2 897 . 83 TYR HB3 H 3.28 0.01 2 898 . 83 TYR CD1 C 131.8 0.10 1 899 . 83 TYR CD2 C 131.8 0.10 1 900 . 83 TYR HD1 H 6.71 0.01 1 901 . 83 TYR HD2 H 6.71 0.01 1 902 . 83 TYR CE1 C 115.1 0.10 1 903 . 83 TYR CE2 C 115.1 0.10 1 904 . 83 TYR HE1 H 6.53 0.01 1 905 . 83 TYR HE2 H 6.53 0.01 1 906 . 84 CYS N N 123.2 0.10 1 907 . 84 CYS CA C 55.2 0.10 1 908 . 84 CYS C C 176.4 0.10 1 909 . 84 CYS H H 7.8 0.01 1 910 . 84 CYS HA H 5.41 0.01 1 911 . 84 CYS CB C 31.1 0.10 1 912 . 84 CYS HB2 H 2.91 0.01 2 913 . 84 CYS HB3 H 3.13 0.01 2 914 . 85 SER N N 122.6 0.10 1 915 . 85 SER CA C 61.9 0.10 1 916 . 85 SER H H 9.56 0.01 1 917 . 85 SER HA H 4.64 0.01 1 918 . 85 SER CB C 59.0 0.10 1 919 . 85 SER HB2 H 4.12 0.01 2 920 . 85 SER HB3 H 4.22 0.01 2 921 . 86 PRO CA C 63.8 0.10 1 922 . 86 PRO C C 177.6 0.10 1 923 . 86 PRO HA H 4.28 0.01 1 924 . 86 PRO CB C 28.5 0.10 1 925 . 86 PRO HB2 H 1.11 0.01 2 926 . 86 PRO HB3 H 1.89 0.01 2 927 . 86 PRO CG C 25.6 0.10 1 928 . 86 PRO HG2 H 1.51 0.01 2 929 . 86 PRO HG3 H 1.69 0.01 2 930 . 86 PRO CD C 48.3 0.10 1 931 . 86 PRO HD2 H 3.35 0.01 2 932 . 86 PRO HD3 H 5.16 0.01 2 933 . 87 HIS N N 115.5 0.10 1 934 . 87 HIS CA C 54.1 0.10 1 935 . 87 HIS C C 175.3 0.10 1 936 . 87 HIS H H 8.37 0.01 1 937 . 87 HIS HA H 5.19 0.01 1 938 . 87 HIS CB C 31.1 0.10 1 939 . 87 HIS HB2 H 3.44 0.01 2 940 . 87 HIS HB3 H 3.86 0.01 2 941 . 87 HIS CE1 C 137.0 0.10 1 942 . 87 HIS HE1 H 7.77 0.01 1 943 . 87 HIS CD2 C 114.1 0.10 1 944 . 87 HIS HD2 H 7.12 0.01 1 945 . 88 GLN N N 128.1 0.10 1 946 . 88 GLN CA C 58.7 0.10 1 947 . 88 GLN C C 177.9 0.10 1 948 . 88 GLN H H 8.41 0.01 1 949 . 88 GLN HA H 3.96 0.01 1 950 . 88 GLN CB C 26.3 0.10 1 951 . 88 GLN HB2 H 2.18 0.01 2 952 . 88 GLN HB3 H 2.5 0.01 2 953 . 88 GLN CG C 31.0 0.10 1 954 . 88 GLN HG2 H 1.94 0.01 2 955 . 88 GLN HG3 H 2.13 0.01 2 956 . 88 GLN NE2 N 110.4 0.10 1 957 . 88 GLN HE21 H 6.23 0.01 1 958 . 88 GLN HE22 H 6.84 0.01 1 959 . 89 GLY N N 107.5 0.10 1 960 . 89 GLY CA C 44.2 0.10 1 961 . 89 GLY C C 172.6 0.10 1 962 . 89 GLY H H 9.05 0.01 1 963 . 89 GLY HA2 H 3.84 0.01 2 964 . 89 GLY HA3 H 3.95 0.01 2 965 . 90 ALA N N 121.7 0.10 1 966 . 90 ALA CA C 49.7 0.10 1 967 . 90 ALA C C 175.8 0.10 1 968 . 90 ALA H H 7.56 0.01 1 969 . 90 ALA HA H 4.61 0.01 1 970 . 90 ALA CB C 17.4 0.10 1 971 . 90 ALA HB H 1.61 0.01 1 972 . 91 GLY N N 105.1 0.10 1 973 . 91 GLY CA C 43.3 0.10 1 974 . 91 GLY C C 172.5 0.10 1 975 . 91 GLY H H 7.98 0.01 1 976 . 91 GLY HA2 H 3.81 0.01 2 977 . 91 GLY HA3 H 4.52 0.01 2 978 . 92 MET N N 123.2 0.10 1 979 . 92 MET CA C 55.4 0.10 1 980 . 92 MET C C 170.4 0.10 1 981 . 92 MET H H 7.63 0.01 1 982 . 92 MET HA H 4.69 0.01 1 983 . 92 MET CB C 29.0 0.10 1 984 . 92 MET HB2 H 1.41 0.01 2 985 . 92 MET HB3 H 2.3 0.01 2 986 . 92 MET CG C 35.5 0.10 1 987 . 92 MET HG2 H 1.73 0.01 2 988 . 92 MET HG3 H 2.18 0.01 2 989 . 92 MET CE C 16.2 0.10 1 990 . 92 MET HE H 0.56 0.01 1 991 . 93 VAL N N 120.7 0.10 1 992 . 93 VAL CA C 58.0 0.10 1 993 . 93 VAL C C 173.2 0.10 1 994 . 93 VAL H H 7.91 0.01 1 995 . 93 VAL HA H 5.14 0.01 1 996 . 93 VAL CB C 34.3 0.10 1 997 . 93 VAL HB H 2.35 0.01 1 998 . 93 VAL CG2 C 16.9 0.10 2 999 . 93 VAL HG2 H 0.89 0.01 2 1000 . 93 VAL CG1 C 19.7 0.10 2 1001 . 93 VAL HG1 H 1.05 0.01 2 1002 . 94 GLY N N 112.3 0.10 1 1003 . 94 GLY CA C 43.3 0.10 1 1004 . 94 GLY C C 169.5 0.10 1 1005 . 94 GLY H H 8.32 0.01 1 1006 . 94 GLY HA2 H 3.00 0.01 2 1007 . 94 GLY HA3 H 4.46 0.01 2 1008 . 95 LYS N N 119.4 0.10 1 1009 . 95 LYS CA C 53.7 0.10 1 1010 . 95 LYS C C 172.1 0.10 1 1011 . 95 LYS H H 8.4 0.01 1 1012 . 95 LYS HA H 5.04 0.01 1 1013 . 95 LYS CB C 34.8 0.10 1 1014 . 95 LYS HB2 H 1.56 0.01 2 1015 . 95 LYS HB3 H 1.61 0.01 2 1016 . 95 LYS CG C 22.3 0.10 1 1017 . 95 LYS HG2 H 1.23 0.01 2 1018 . 95 LYS HG3 H 1.33 0.01 2 1019 . 95 LYS CD C 27.6 0.10 1 1020 . 95 LYS HD2 H 1.57 0.01 2 1021 . 95 LYS HD3 H 1.57 0.01 2 1022 . 95 LYS CE C 39.9 0.10 1 1023 . 95 LYS HE2 H 2.82 0.01 2 1024 . 95 LYS HE3 H 2.82 0.01 2 1025 . 96 VAL N N 121.5 0.10 1 1026 . 96 VAL CA C 54.9 0.10 1 1027 . 96 VAL C C 171.6 0.10 1 1028 . 96 VAL H H 9.06 0.01 1 1029 . 96 VAL HA H 4.9 0.01 1 1030 . 96 VAL CB C 31.6 0.10 1 1031 . 96 VAL HB H 1.3 0.01 1 1032 . 96 VAL CG2 C 21.9 0.10 2 1033 . 96 VAL HG2 H 0.58 0.01 2 1034 . 96 VAL CG1 C 18.0 0.10 2 1035 . 96 VAL HG1 H 0.93 0.01 2 1036 . 97 THR N N 124.1 0.10 1 1037 . 97 THR CA C 59.8 0.10 1 1038 . 97 THR C C 171.2 0.10 1 1039 . 97 THR H H 8.28 0.01 1 1040 . 97 THR HA H 4.98 0.01 1 1041 . 97 THR CB C 68.3 0.10 1 1042 . 97 THR HB H 3.96 0.01 1 1043 . 97 THR CG2 C 19.4 0.10 1 1044 . 97 THR HG2 H 1.09 0.01 1 1045 . 98 VAL N N 128.5 0.10 1 1046 . 98 VAL CA C 59.2 0.10 1 1047 . 98 VAL C C 174.2 0.10 1 1048 . 98 VAL H H 9.29 0.01 1 1049 . 98 VAL HA H 4.65 0.01 1 1050 . 98 VAL CB C 29.8 0.10 1 1051 . 98 VAL HB H 2.48 0.01 1 1052 . 98 VAL CG2 C 19.2 0.10 2 1053 . 98 VAL HG2 H 0.6 0.01 2 1054 . 98 VAL CG1 C 21.1 0.10 2 1055 . 98 VAL HG1 H 0.69 0.01 2 1056 . 99 ASN N N 131.9 0.10 1 1057 . 99 ASN CA C 53.4 0.10 1 1058 . 99 ASN H H 8.7 0.01 1 1059 . 99 ASN HA H 4.55 0.01 1 1060 . 99 ASN CB C 39.9 0.10 1 1061 . 99 ASN HB2 H 2.63 0.01 2 1062 . 99 ASN HB3 H 2.71 0.01 2 1063 . 99 ASN ND2 N 111.6 0.10 1 1064 . 99 ASN HD21 H 6.75 0.01 1 1065 . 99 ASN HD22 H 7.47 0.01 1 stop_ save_ save_chemical_shift_assignment_data_set_two _Saveframe_category assigned_chemical_shifts _Details ; (1) See notes (1) and (2) in 'chemical_shift_assignment_data_set_one'. (2) Several phenylalanine carbon resonances could not be determined precisely in an 13-C HSQC spectrum. The precise assignment is expected within the range: '_Chem_shift_value' (plus or minus) '_Chem_shift_value_error'. ; loop_ _Sample_label $sample_three stop_ _Sample_conditions_label $reporting_conditions_set_one _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Pc peptide' _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 . 14 PHE CD1 C 129.8 1.1 1 2 . 14 PHE CD2 C 129.8 1.1 1 3 . 14 PHE CE1 C 130.0 1.9 1 4 . 14 PHE CE2 C 130.0 1.9 1 5 . 19 PHE CD1 C 129.0 2.5 1 6 . 19 PHE CD2 C 129.0 2.5 1 7 . 19 PHE CE1 C 130.0 1.9 1 8 . 19 PHE CE2 C 130.0 1.9 1 9 . 19 PHE CZ C 130.0 1.8 1 10 . 29 PHE CD1 C 130.0 1.6 1 11 . 29 PHE CD2 C 130.0 1.6 1 12 . 35 PHE CD1 C 129.0 2.5 1 13 . 35 PHE CD2 C 129.0 2.5 1 14 . 35 PHE CE1 C 130.0 1.2 1 15 . 35 PHE CE2 C 130.0 1.2 1 16 . 41 PHE CD1 C 130.5 1.1 1 17 . 41 PHE CD2 C 130.5 1.1 1 18 . 41 PHE CE1 C 129.8 1.2 1 19 . 41 PHE CE2 C 129.8 1.2 1 20 . 70 PHE CD1 C 129.7 1.3 1 21 . 70 PHE CD2 C 129.7 1.3 1 22 . 70 PHE CE1 C 130.0 1.6 1 23 . 70 PHE CE2 C 130.0 1.6 1 stop_ save_