data_15478 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H and 15N resonance assignment of M7, a computationally-designed artificial protein ; _BMRB_accession_number 15478 _BMRB_flat_file_name bmr15478.str _Entry_type original _Submission_date 2007-09-19 _Accession_date 2007-09-19 _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 Stordeur Claudius . . 2 Dalluege Roman . . 3 Birkenmeier Olaf . . 4 Wienk Hans . . 5 Rudolph Rainer . . 6 Lange Christian . . 7 Luecke Christian . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 586 "15N chemical shifts" 111 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-28 update BMRB 'complete entry citation' 2008-06-25 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The NMR solution structure of the artificial protein M7 matches the computationally designed model' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18498106 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Stordeur Claudius . . 2 Dalluege Roman . . 3 Birkenmeier Olaf . . 4 Wienk Hans . . 5 Rudolph Rainer . . 6 Lange Christian . . 7 Luecke Christian . . stop_ _Journal_abbreviation Proteins _Journal_volume 72 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1104 _Page_last 1107 _Year 2008 _Details . loop_ _Keyword 'artificial fold' 'de novo protein' 'tetrapeptide fragment-based protein design' stop_ save_ ####################################### # Cited references within the entry # ####################################### save_citation_1 _Saveframe_category citation _Citation_full . _Citation_title 'A tetrapeptide fragment-based design method results in highly stable artificial proteins' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Dalluege Roman . . 2 Oschmann Jan . . 3 Birkenmeier Olaf . . 4 Luecke Christian . . 5 Lilie Hauke . . 6 Rudolph Rainer . . 7 Lange Christian . . stop_ _Journal_abbreviation Proteins _Journal_name_full . _Journal_volume 68 _Journal_issue 4 _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 . _Thesis_institution_city . _Thesis_institution_country . _Page_first 839 _Page_last 849 _Year 2007 _Details . loop_ _Keyword 'artificial fold' 'de novo protein' 'tetrapeptide fragment-based protein design' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name M7 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label M7 $M7 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_M7 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common M7 _Molecular_mass 10820.4 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 96 _Mol_residue_sequence ; GSHMKVDITIKIQRDGQEIE IDIRVSTGKELERALQELEK ALARAGARNVQITISAENDE QAKELLELIARLLQKLGYKD INVRVNGTEVKIEVRV ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 SER 3 -1 HIS 4 0 MET 5 1 LYS 6 2 VAL 7 3 ASP 8 4 ILE 9 5 THR 10 6 ILE 11 7 LYS 12 8 ILE 13 9 GLN 14 10 ARG 15 11 ASP 16 12 GLY 17 13 GLN 18 14 GLU 19 15 ILE 20 16 GLU 21 17 ILE 22 18 ASP 23 19 ILE 24 20 ARG 25 21 VAL 26 22 SER 27 23 THR 28 24 GLY 29 25 LYS 30 26 GLU 31 27 LEU 32 28 GLU 33 29 ARG 34 30 ALA 35 31 LEU 36 32 GLN 37 33 GLU 38 34 LEU 39 35 GLU 40 36 LYS 41 37 ALA 42 38 LEU 43 39 ALA 44 40 ARG 45 41 ALA 46 42 GLY 47 43 ALA 48 44 ARG 49 45 ASN 50 46 VAL 51 47 GLN 52 48 ILE 53 49 THR 54 50 ILE 55 51 SER 56 52 ALA 57 53 GLU 58 54 ASN 59 55 ASP 60 56 GLU 61 57 GLN 62 58 ALA 63 59 LYS 64 60 GLU 65 61 LEU 66 62 LEU 67 63 GLU 68 64 LEU 69 65 ILE 70 66 ALA 71 67 ARG 72 68 LEU 73 69 LEU 74 70 GLN 75 71 LYS 76 72 LEU 77 73 GLY 78 74 TYR 79 75 LYS 80 76 ASP 81 77 ILE 82 78 ASN 83 79 VAL 84 80 ARG 85 81 VAL 86 82 ASN 87 83 GLY 88 84 THR 89 85 GLU 90 86 VAL 91 87 LYS 92 88 ILE 93 89 GLU 94 90 VAL 95 91 ARG 96 92 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-05-12 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 2JVF "Solution Structure Of M7, A Computationally-Designed Artificial Protein" 100.00 96 100.00 100.00 6.48e-58 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $M7 . . . . not applicable 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 $M7 'recombinant technology' . Escherichia coli BL21(DE3) pET-28a 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 $M7 1.0 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M7 1.3 mM '[U-98% 15N]' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' H2O 95 % . D2O 5 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $M7 1.0 mM 'natural abundance' 'sodium phosphate' 25 mM 'natural abundance' 'sodium azide' 0.05 % 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version 3.5 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_Felix _Saveframe_category software _Name FELIX _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Vendor _Address _Electronic_address 'Guntert, Braun and Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_DISCOVER _Saveframe_category software _Name DISCOVER _Version 2000 loop_ _Vendor _Address _Electronic_address 'Accelrys Software Inc.' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_TOCSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_2 save_ save_2D_1H-15N_HTQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HTQC' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_3 save_ save_2D_1H-1H_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_3 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 25 . mM pH 6.5 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $Felix stop_ loop_ _Experiment_label '2D 1H-1H TOCSY' '3D 1H-15N TOCSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name M7 _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 3 HIS HA H 5.19 0.01 9 2 -1 3 HIS HB2 H 3.20 0.01 9 3 -1 3 HIS HB3 H 3.20 0.01 9 4 -1 3 HIS HD2 H 7.15 0.01 9 5 -1 3 HIS HE1 H 8.09 0.01 9 6 0 4 MET H H 8.14 0.01 1 7 0 4 MET HA H 4.50 0.01 1 8 0 4 MET HB2 H 1.88 0.01 2 9 0 4 MET HB3 H 1.72 0.01 2 10 0 4 MET HE H 1.89 0.01 1 11 0 4 MET HG2 H 2.19 0.01 1 12 0 4 MET HG3 H 2.19 0.01 1 13 0 4 MET N N 122.0 0.1 1 14 1 5 LYS H H 8.28 0.01 1 15 1 5 LYS HA H 4.64 0.01 1 16 1 5 LYS HB2 H 1.77 0.01 2 17 1 5 LYS HB3 H 1.61 0.01 2 18 1 5 LYS HD2 H 1.66 0.01 1 19 1 5 LYS HD3 H 1.66 0.01 1 20 1 5 LYS HE2 H 2.95 0.01 1 21 1 5 LYS HE3 H 2.95 0.01 1 22 1 5 LYS HG2 H 1.36 0.01 2 23 1 5 LYS HG3 H 1.23 0.01 2 24 1 5 LYS N N 123.3 0.1 1 25 2 6 VAL H H 8.22 0.01 1 26 2 6 VAL HA H 4.75 0.01 1 27 2 6 VAL HB H 1.85 0.01 1 28 2 6 VAL HG1 H 0.78 0.01 1 29 2 6 VAL HG2 H 0.87 0.01 1 30 2 6 VAL N N 123.4 0.1 1 31 3 7 ASP H H 8.45 0.01 1 32 3 7 ASP HA H 5.53 0.01 1 33 3 7 ASP HB2 H 2.70 0.01 1 34 3 7 ASP HB3 H 2.51 0.01 1 35 3 7 ASP N N 126.2 0.1 1 36 4 8 ILE H H 9.27 0.01 1 37 4 8 ILE HA H 5.03 0.01 1 38 4 8 ILE HB H 1.71 0.01 1 39 4 8 ILE HD1 H 0.65 0.01 1 40 4 8 ILE HG12 H 1.56 0.01 1 41 4 8 ILE HG13 H 1.56 0.01 1 42 4 8 ILE HG2 H 0.70 0.01 1 43 4 8 ILE N N 124.8 0.1 1 44 5 9 THR H H 9.07 0.01 1 45 5 9 THR HA H 5.30 0.01 1 46 5 9 THR HB H 3.94 0.01 1 47 5 9 THR HG2 H 1.16 0.01 1 48 5 9 THR N N 123.1 0.1 1 49 6 10 ILE H H 9.47 0.01 1 50 6 10 ILE HA H 4.87 0.01 1 51 6 10 ILE HB H 1.78 0.01 1 52 6 10 ILE HD1 H 0.87 0.01 1 53 6 10 ILE HG12 H 1.51 0.01 1 54 6 10 ILE HG13 H 1.51 0.01 1 55 6 10 ILE HG2 H 0.73 0.01 1 56 6 10 ILE N N 127.1 0.1 1 57 7 11 LYS H H 9.24 0.01 1 58 7 11 LYS HA H 5.42 0.01 1 59 7 11 LYS HB2 H 1.65 0.01 1 60 7 11 LYS HB3 H 1.65 0.01 1 61 7 11 LYS HD2 H 1.60 0.01 1 62 7 11 LYS HD3 H 1.60 0.01 1 63 7 11 LYS HE2 H 2.82 0.01 1 64 7 11 LYS HE3 H 2.82 0.01 1 65 7 11 LYS HG2 H 1.35 0.01 2 66 7 11 LYS HG3 H 1.21 0.01 2 67 7 11 LYS N N 127.2 0.1 1 68 8 12 ILE H H 9.27 0.01 1 69 8 12 ILE HA H 4.67 0.01 1 70 8 12 ILE HB H 1.73 0.01 1 71 8 12 ILE HD1 H 0.74 0.01 1 72 8 12 ILE HG12 H 1.38 0.01 1 73 8 12 ILE HG13 H 1.38 0.01 1 74 8 12 ILE HG2 H 0.86 0.01 1 75 8 12 ILE N N 125.3 0.1 1 76 9 13 GLN H H 8.68 0.01 1 77 9 13 GLN HA H 5.04 0.01 1 78 9 13 GLN HB2 H 2.12 0.01 2 79 9 13 GLN HB3 H 2.06 0.01 2 80 9 13 GLN HE21 H 7.65 0.01 2 81 9 13 GLN HE22 H 6.89 0.01 2 82 9 13 GLN HG2 H 2.38 0.01 2 83 9 13 GLN HG3 H 2.29 0.01 2 84 9 13 GLN N N 126.2 0.1 1 85 9 13 GLN NE2 N 111.8 0.1 1 86 10 14 ARG H H 8.76 0.01 1 87 10 14 ARG HA H 4.73 0.01 1 88 10 14 ARG HB2 H 1.84 0.01 2 89 10 14 ARG HB3 H 1.65 0.01 2 90 10 14 ARG HD2 H 3.15 0.01 1 91 10 14 ARG HD3 H 3.15 0.01 1 92 10 14 ARG HE H 7.31 0.01 1 93 10 14 ARG HG2 H 1.46 0.01 1 94 10 14 ARG HG3 H 1.46 0.01 1 95 10 14 ARG N N 124.9 0.1 1 96 10 14 ARG NE N 84.2 0.1 1 97 11 15 ASP H H 9.09 0.01 1 98 11 15 ASP HA H 4.41 0.01 1 99 11 15 ASP HB2 H 2.85 0.01 2 100 11 15 ASP HB3 H 2.64 0.01 2 101 11 15 ASP N N 124.0 0.1 1 102 12 16 GLY H H 8.69 0.01 1 103 12 16 GLY HA2 H 4.11 0.01 2 104 12 16 GLY HA3 H 3.78 0.01 2 105 12 16 GLY N N 109.1 0.1 1 106 13 17 GLN H H 7.89 0.01 1 107 13 17 GLN HA H 4.63 0.01 1 108 13 17 GLN HB2 H 1.99 0.01 1 109 13 17 GLN HB3 H 2.02 0.01 1 110 13 17 GLN HE21 H 7.55 0.01 9 111 13 17 GLN HE22 H 6.86 0.01 9 112 13 17 GLN HG2 H 2.30 0.01 2 113 13 17 GLN HG3 H 2.27 0.01 2 114 13 17 GLN N N 119.3 0.1 1 115 13 17 GLN NE2 N 112.0 0.1 9 116 14 18 GLU H H 8.66 0.01 1 117 14 18 GLU HA H 5.04 0.01 1 118 14 18 GLU HB2 H 2.00 0.01 1 119 14 18 GLU HB3 H 2.00 0.01 1 120 14 18 GLU HG2 H 2.13 0.01 2 121 14 18 GLU HG3 H 2.05 0.01 2 122 14 18 GLU N N 123.8 0.1 1 123 15 19 ILE H H 8.96 0.01 1 124 15 19 ILE HA H 4.43 0.01 1 125 15 19 ILE HB H 1.78 0.01 1 126 15 19 ILE HD1 H 0.81 0.01 1 127 15 19 ILE HG12 H 1.14 0.01 1 128 15 19 ILE HG13 H 1.44 0.01 1 129 15 19 ILE HG2 H 0.86 0.01 1 130 15 19 ILE N N 126.0 0.1 1 131 16 20 GLU H H 8.66 0.01 1 132 16 20 GLU HA H 5.47 0.01 1 133 16 20 GLU HB2 H 1.91 0.01 1 134 16 20 GLU HB3 H 1.91 0.01 1 135 16 20 GLU HG2 H 2.06 0.01 1 136 16 20 GLU HG3 H 2.06 0.01 1 137 16 20 GLU N N 127.0 0.1 1 138 17 21 ILE H H 9.26 0.01 1 139 17 21 ILE HA H 4.28 0.01 1 140 17 21 ILE HB H 1.64 0.01 1 141 17 21 ILE HD1 H 0.72 0.01 1 142 17 21 ILE HG12 H 0.98 0.01 1 143 17 21 ILE HG13 H 0.98 0.01 1 144 17 21 ILE HG2 H 0.82 0.01 1 145 17 21 ILE N N 127.5 0.1 1 146 18 22 ASP H H 8.72 0.01 1 147 18 22 ASP HA H 5.47 0.01 1 148 18 22 ASP HB2 H 2.66 0.01 2 149 18 22 ASP HB3 H 2.57 0.01 2 150 18 22 ASP N N 127.0 0.1 1 151 19 23 ILE H H 9.31 0.01 1 152 19 23 ILE HA H 4.30 0.01 1 153 19 23 ILE HB H 1.71 0.01 1 154 19 23 ILE HD1 H 0.72 0.01 1 155 19 23 ILE HG12 H 0.98 0.01 1 156 19 23 ILE HG13 H 0.98 0.01 1 157 19 23 ILE HG2 H 0.82 0.01 1 158 19 23 ILE N N 125.0 0.1 1 159 20 24 ARG H H 8.65 0.01 1 160 20 24 ARG HA H 5.17 0.01 1 161 20 24 ARG HB2 H 1.79 0.01 1 162 20 24 ARG HB3 H 1.79 0.01 1 163 20 24 ARG HD2 H 3.13 0.01 1 164 20 24 ARG HD3 H 3.13 0.01 1 165 20 24 ARG HE H 8.03 0.01 1 166 20 24 ARG HG2 H 1.55 0.01 1 167 20 24 ARG HG3 H 1.55 0.01 1 168 20 24 ARG N N 129.0 0.1 1 169 20 24 ARG NE N 86.0 0.1 1 170 21 25 VAL H H 9.01 0.01 1 171 21 25 VAL HA H 4.37 0.01 1 172 21 25 VAL HB H 2.12 0.01 1 173 21 25 VAL HG1 H 0.88 0.01 1 174 21 25 VAL HG2 H 0.74 0.01 1 175 21 25 VAL N N 124.4 0.1 1 176 22 26 SER H H 9.35 0.01 1 177 22 26 SER HA H 5.20 0.01 1 178 22 26 SER HB2 H 3.89 0.01 1 179 22 26 SER HB3 H 4.05 0.01 1 180 22 26 SER N N 119.3 0.1 1 181 23 27 THR H H 7.49 0.01 1 182 23 27 THR HA H 4.87 0.01 1 183 23 27 THR HB H 4.58 0.01 9 184 23 27 THR HG2 H 1.20 0.01 9 185 23 27 THR N N 111.0 0.1 1 186 24 28 GLY H H 8.94 0.01 1 187 24 28 GLY HA2 H 4.02 0.01 9 188 24 28 GLY HA3 H 3.91 0.01 9 189 24 28 GLY N N 110.1 0.1 1 190 25 29 LYS H H 8.43 0.01 1 191 25 29 LYS HA H 4.22 0.01 1 192 25 29 LYS HB2 H 1.85 0.01 1 193 25 29 LYS HB3 H 1.85 0.01 1 194 25 29 LYS HD2 H 1.69 0.01 1 195 25 29 LYS HD3 H 1.69 0.01 1 196 25 29 LYS HE2 H 2.99 0.01 1 197 25 29 LYS HE3 H 2.99 0.01 1 198 25 29 LYS HG2 H 1.52 0.01 1 199 25 29 LYS HG3 H 1.52 0.01 1 200 25 29 LYS N N 122.9 0.1 1 201 26 30 GLU H H 7.90 0.01 1 202 26 30 GLU HA H 4.10 0.01 1 203 26 30 GLU HB2 H 2.21 0.01 1 204 26 30 GLU HB3 H 2.21 0.01 1 205 26 30 GLU HG2 H 2.38 0.01 1 206 26 30 GLU HG3 H 2.38 0.01 1 207 26 30 GLU N N 119.1 0.1 1 208 27 31 LEU H H 8.09 0.01 1 209 27 31 LEU HA H 4.03 0.01 1 210 27 31 LEU HB2 H 1.48 0.01 1 211 27 31 LEU HB3 H 1.48 0.01 1 212 27 31 LEU HD1 H 0.87 0.01 1 213 27 31 LEU HD2 H 0.87 0.01 1 214 27 31 LEU HG H 1.60 0.01 1 215 27 31 LEU N N 123.3 0.1 1 216 28 32 GLU H H 7.98 0.01 1 217 28 32 GLU HA H 3.92 0.01 1 218 28 32 GLU HB2 H 2.17 0.01 1 219 28 32 GLU HB3 H 2.17 0.01 1 220 28 32 GLU HG2 H 2.39 0.01 1 221 28 32 GLU HG3 H 2.39 0.01 1 222 28 32 GLU N N 118.9 0.1 1 223 29 33 ARG H H 7.72 0.01 1 224 29 33 ARG HA H 4.12 0.01 1 225 29 33 ARG HB2 H 1.94 0.01 1 226 29 33 ARG HB3 H 1.83 0.01 1 227 29 33 ARG HD2 H 3.21 0.01 1 228 29 33 ARG HD3 H 3.21 0.01 1 229 29 33 ARG HE H 7.39 0.01 1 230 29 33 ARG HG2 H 1.70 0.01 1 231 29 33 ARG HG3 H 1.70 0.01 1 232 29 33 ARG N N 118.8 0.1 1 233 29 33 ARG NE N 84.7 0.1 1 234 30 34 ALA H H 8.30 0.01 1 235 30 34 ALA HA H 4.07 0.01 1 236 30 34 ALA HB H 1.45 0.01 1 237 30 34 ALA N N 122.8 0.1 1 238 31 35 LEU H H 8.29 0.01 1 239 31 35 LEU HA H 3.96 0.01 1 240 31 35 LEU HB2 H 1.99 0.01 1 241 31 35 LEU HB3 H 1.99 0.01 1 242 31 35 LEU HD1 H 0.87 0.01 1 243 31 35 LEU HD2 H 0.68 0.01 1 244 31 35 LEU HG H 1.88 0.01 1 245 31 35 LEU N N 117.0 0.1 1 246 32 36 GLN H H 7.77 0.01 1 247 32 36 GLN HA H 4.18 0.01 1 248 32 36 GLN HB2 H 2.40 0.01 1 249 32 36 GLN HB3 H 2.15 0.01 1 250 32 36 GLN HE21 H 7.52 0.01 1 251 32 36 GLN HE22 H 6.81 0.01 1 252 32 36 GLN HG2 H 2.60 0.01 2 253 32 36 GLN HG3 H 2.42 0.01 2 254 32 36 GLN N N 120.5 0.1 1 255 32 36 GLN NE2 N 111.4 0.1 1 256 33 37 GLU H H 8.34 0.01 1 257 33 37 GLU HA H 4.03 0.01 1 258 33 37 GLU HB2 H 2.15 0.01 1 259 33 37 GLU HB3 H 2.15 0.01 1 260 33 37 GLU HG2 H 2.34 0.01 1 261 33 37 GLU HG3 H 2.34 0.01 1 262 33 37 GLU N N 120.7 0.1 1 263 34 38 LEU H H 8.52 0.01 1 264 34 38 LEU HA H 3.93 0.01 1 265 34 38 LEU HB2 H 1.79 0.01 1 266 34 38 LEU HB3 H 1.60 0.01 1 267 34 38 LEU HD1 H 0.80 0.01 1 268 34 38 LEU HD2 H 0.75 0.01 1 269 34 38 LEU HG H 1.58 0.01 1 270 34 38 LEU N N 121.9 0.1 1 271 35 39 GLU H H 8.03 0.01 1 272 35 39 GLU HA H 3.73 0.01 1 273 35 39 GLU HB2 H 2.18 0.01 1 274 35 39 GLU HB3 H 2.18 0.01 1 275 35 39 GLU HG2 H 2.33 0.01 1 276 35 39 GLU HG3 H 2.33 0.01 1 277 35 39 GLU N N 119.1 0.1 1 278 36 40 LYS H H 7.77 0.01 1 279 36 40 LYS HA H 4.01 0.01 1 280 36 40 LYS HB2 H 1.87 0.01 1 281 36 40 LYS HB3 H 1.87 0.01 1 282 36 40 LYS HD2 H 1.67 0.01 1 283 36 40 LYS HD3 H 1.67 0.01 1 284 36 40 LYS HE2 H 2.91 0.01 1 285 36 40 LYS HE3 H 2.91 0.01 1 286 36 40 LYS HG2 H 1.41 0.01 1 287 36 40 LYS HG3 H 1.41 0.01 1 288 36 40 LYS N N 116.9 0.1 1 289 37 41 ALA H H 7.96 0.01 1 290 37 41 ALA HA H 4.08 0.01 1 291 37 41 ALA HB H 1.39 0.01 1 292 37 41 ALA N N 120.7 0.1 1 293 38 42 LEU H H 8.04 0.01 1 294 38 42 LEU HA H 4.11 0.01 1 295 38 42 LEU HB2 H 1.78 0.01 1 296 38 42 LEU HB3 H 1.56 0.01 9 297 38 42 LEU HD1 H 0.58 0.01 1 298 38 42 LEU HD2 H 0.58 0.01 1 299 38 42 LEU HG H 1.71 0.01 1 300 38 42 LEU N N 115.7 0.1 1 301 39 43 ALA H H 7.95 0.01 1 302 39 43 ALA HA H 4.26 0.01 1 303 39 43 ALA HB H 1.51 0.01 1 304 39 43 ALA N N 121.7 0.1 1 305 40 44 ARG H H 7.40 0.01 1 306 40 44 ARG HA H 4.24 0.01 1 307 40 44 ARG HB2 H 1.78 0.01 1 308 40 44 ARG HB3 H 1.78 0.01 1 309 40 44 ARG HD2 H 3.22 0.01 1 310 40 44 ARG HD3 H 3.22 0.01 1 311 40 44 ARG HE H 7.59 0.01 1 312 40 44 ARG HG2 H 1.61 0.01 1 313 40 44 ARG HG3 H 1.61 0.01 1 314 40 44 ARG N N 117.7 0.1 1 315 40 44 ARG NE N 85.0 0.1 1 316 41 45 ALA H H 8.31 0.01 1 317 41 45 ALA HA H 4.77 0.01 1 318 41 45 ALA HB H 1.44 0.01 1 319 41 45 ALA N N 126.0 0.1 1 320 42 46 GLY H H 8.53 0.01 1 321 42 46 GLY HA2 H 4.15 0.01 1 322 42 46 GLY HA3 H 3.78 0.01 1 323 42 46 GLY N N 108.2 0.1 1 324 43 47 ALA H H 8.29 0.01 1 325 43 47 ALA HA H 4.28 0.01 1 326 43 47 ALA HB H 1.35 0.01 1 327 43 47 ALA N N 122.7 0.1 1 328 44 48 ARG H H 8.79 0.01 1 329 44 48 ARG HA H 4.65 0.01 1 330 44 48 ARG HB2 H 1.97 0.01 2 331 44 48 ARG HB3 H 1.72 0.01 2 332 44 48 ARG HD2 H 3.27 0.01 2 333 44 48 ARG HD3 H 3.24 0.01 2 334 44 48 ARG HE H 7.46 0.01 9 335 44 48 ARG HG2 H 1.80 0.01 2 336 44 48 ARG HG3 H 1.69 0.01 2 337 44 48 ARG N N 119.1 0.1 1 338 44 48 ARG NE N 84.9 0.1 9 339 45 49 ASN H H 7.74 0.01 1 340 45 49 ASN HA H 5.22 0.01 1 341 45 49 ASN HB2 H 2.72 0.01 1 342 45 49 ASN HB3 H 2.72 0.01 1 343 45 49 ASN HD21 H 7.59 0.01 2 344 45 49 ASN HD22 H 7.17 0.01 2 345 45 49 ASN N N 116.5 0.1 1 346 45 49 ASN ND2 N 112.8 0.1 1 347 46 50 VAL H H 8.72 0.01 1 348 46 50 VAL HA H 4.81 0.01 1 349 46 50 VAL HB H 1.71 0.01 1 350 46 50 VAL HG1 H 0.67 0.01 1 351 46 50 VAL HG2 H 0.70 0.01 1 352 46 50 VAL N N 123.3 0.1 1 353 47 51 GLN H H 9.04 0.01 1 354 47 51 GLN HA H 5.35 0.01 1 355 47 51 GLN HB2 H 2.09 0.01 2 356 47 51 GLN HB3 H 1.99 0.01 2 357 47 51 GLN HE21 H 7.67 0.01 1 358 47 51 GLN HE22 H 6.87 0.01 1 359 47 51 GLN HG2 H 2.16 0.01 1 360 47 51 GLN HG3 H 2.39 0.01 1 361 47 51 GLN N N 126.0 0.1 1 362 47 51 GLN NE2 N 112.1 0.1 1 363 48 52 ILE H H 9.55 0.01 1 364 48 52 ILE HA H 5.12 0.01 1 365 48 52 ILE HB H 1.64 0.01 1 366 48 52 ILE HD1 H 0.68 0.01 1 367 48 52 ILE HG12 H 1.49 0.01 1 368 48 52 ILE HG13 H 1.49 0.01 1 369 48 52 ILE HG2 H 0.75 0.01 1 370 48 52 ILE N N 126.8 0.1 1 371 49 53 THR H H 9.40 0.01 1 372 49 53 THR HA H 5.30 0.01 1 373 49 53 THR HB H 4.08 0.01 1 374 49 53 THR HG2 H 1.12 0.01 1 375 49 53 THR N N 123.5 0.1 1 376 50 54 ILE H H 9.51 0.01 1 377 50 54 ILE HA H 4.63 0.01 1 378 50 54 ILE HB H 1.80 0.01 1 379 50 54 ILE HD1 H 0.73 0.01 1 380 50 54 ILE HG12 H 1.50 0.01 1 381 50 54 ILE HG13 H 1.50 0.01 1 382 50 54 ILE HG2 H 0.81 0.01 1 383 50 54 ILE N N 126.8 0.1 1 384 51 55 SER H H 8.90 0.01 1 385 51 55 SER HA H 5.20 0.01 1 386 51 55 SER HB2 H 3.97 0.01 1 387 51 55 SER HB3 H 3.78 0.01 1 388 51 55 SER N N 122.1 0.1 1 389 52 56 ALA H H 8.71 0.01 1 390 52 56 ALA HA H 5.13 0.01 1 391 52 56 ALA HB H 1.58 0.01 1 392 52 56 ALA N N 129.1 0.1 1 393 53 57 GLU H H 8.51 0.01 1 394 53 57 GLU HA H 4.23 0.01 1 395 53 57 GLU HB2 H 2.11 0.01 1 396 53 57 GLU HB3 H 2.11 0.01 1 397 53 57 GLU HG2 H 2.58 0.01 1 398 53 57 GLU HG3 H 2.32 0.01 1 399 53 57 GLU N N 116.7 0.1 1 400 54 58 ASN H H 7.34 0.01 1 401 54 58 ASN HA H 4.68 0.01 1 402 54 58 ASN HB2 H 2.99 0.01 1 403 54 58 ASN HB3 H 3.09 0.01 1 404 54 58 ASN HD21 H 7.67 0.01 1 405 54 58 ASN HD22 H 6.97 0.01 1 406 54 58 ASN N N 108.7 0.1 1 407 54 58 ASN ND2 N 114.6 0.1 1 408 55 59 ASP H H 8.69 0.01 1 409 55 59 ASP HA H 4.10 0.01 1 410 55 59 ASP HB2 H 2.62 0.01 1 411 55 59 ASP HB3 H 2.62 0.01 1 412 55 59 ASP N N 120.0 0.1 1 413 56 60 GLU H H 8.41 0.01 1 414 56 60 GLU HA H 3.99 0.01 1 415 56 60 GLU HB2 H 2.06 0.01 1 416 56 60 GLU HB3 H 2.06 0.01 1 417 56 60 GLU HG2 H 2.30 0.01 1 418 56 60 GLU HG3 H 2.30 0.01 1 419 56 60 GLU N N 121.9 0.1 1 420 57 61 GLN H H 8.62 0.01 1 421 57 61 GLN HA H 4.11 0.01 1 422 57 61 GLN HB2 H 2.07 0.01 1 423 57 61 GLN HB3 H 1.99 0.01 1 424 57 61 GLN HE21 H 7.47 0.01 1 425 57 61 GLN HE22 H 7.23 0.01 1 426 57 61 GLN HG2 H 2.65 0.01 2 427 57 61 GLN HG3 H 2.24 0.01 2 428 57 61 GLN N N 121.1 0.1 1 429 57 61 GLN NE2 N 111.0 0.1 1 430 58 62 ALA H H 7.62 0.01 1 431 58 62 ALA HA H 3.71 0.01 1 432 58 62 ALA HB H 1.39 0.01 1 433 58 62 ALA N N 120.3 0.1 1 434 59 63 LYS H H 7.66 0.01 1 435 59 63 LYS HA H 3.90 0.01 1 436 59 63 LYS HB2 H 1.91 0.01 1 437 59 63 LYS HB3 H 1.91 0.01 1 438 59 63 LYS HD2 H 1.66 0.01 1 439 59 63 LYS HD3 H 1.66 0.01 1 440 59 63 LYS HE2 H 2.96 0.01 1 441 59 63 LYS HE3 H 2.96 0.01 1 442 59 63 LYS HG2 H 1.39 0.01 1 443 59 63 LYS HG3 H 1.39 0.01 1 444 59 63 LYS N N 116.5 0.1 1 445 60 64 GLU H H 8.04 0.01 1 446 60 64 GLU HA H 4.06 0.01 1 447 60 64 GLU HB2 H 2.14 0.01 1 448 60 64 GLU HB3 H 2.14 0.01 1 449 60 64 GLU HG2 H 2.38 0.01 2 450 60 64 GLU HG3 H 2.06 0.01 2 451 60 64 GLU N N 121.0 0.1 1 452 61 65 LEU H H 8.24 0.01 1 453 61 65 LEU HA H 4.06 0.01 1 454 61 65 LEU HB2 H 1.94 0.01 1 455 61 65 LEU HB3 H 1.53 0.01 9 456 61 65 LEU HD1 H 0.88 0.01 1 457 61 65 LEU HD2 H 0.72 0.01 1 458 61 65 LEU HG H 1.83 0.01 1 459 61 65 LEU N N 120.2 0.1 1 460 62 66 LEU H H 8.29 0.01 1 461 62 66 LEU HA H 3.81 0.01 1 462 62 66 LEU HB2 H 1.52 0.01 1 463 62 66 LEU HB3 H 2.14 0.01 1 464 62 66 LEU HD1 H 0.87 0.01 1 465 62 66 LEU HD2 H 0.87 0.01 1 466 62 66 LEU HG H 1.60 0.01 1 467 62 66 LEU N N 120.5 0.1 1 468 63 67 GLU H H 7.77 0.01 1 469 63 67 GLU HA H 3.99 0.01 1 470 63 67 GLU HB2 H 2.08 0.01 1 471 63 67 GLU HB3 H 2.08 0.01 1 472 63 67 GLU HG2 H 2.28 0.01 1 473 63 67 GLU HG3 H 2.28 0.01 1 474 63 67 GLU N N 117.8 0.1 1 475 64 68 LEU H H 7.70 0.01 1 476 64 68 LEU HA H 4.02 0.01 1 477 64 68 LEU HB2 H 1.83 0.01 1 478 64 68 LEU HB3 H 1.53 0.01 1 479 64 68 LEU HD1 H 0.92 0.01 1 480 64 68 LEU HD2 H 0.92 0.01 1 481 64 68 LEU HG H 1.96 0.01 1 482 64 68 LEU N N 118.4 0.1 1 483 65 69 ILE H H 8.54 0.01 1 484 65 69 ILE HA H 3.62 0.01 1 485 65 69 ILE HB H 1.82 0.01 1 486 65 69 ILE HD1 H 0.65 0.01 1 487 65 69 ILE HG12 H 0.96 0.01 1 488 65 69 ILE HG13 H 1.68 0.01 1 489 65 69 ILE HG2 H 0.72 0.01 1 490 65 69 ILE N N 120.1 0.1 1 491 66 70 ALA H H 9.40 0.01 1 492 66 70 ALA HA H 3.88 0.01 1 493 66 70 ALA HB H 1.42 0.01 1 494 66 70 ALA N N 124.1 0.1 1 495 67 71 ARG H H 7.88 0.01 1 496 67 71 ARG HA H 4.06 0.01 1 497 67 71 ARG HB2 H 1.90 0.01 1 498 67 71 ARG HB3 H 1.90 0.01 1 499 67 71 ARG HD2 H 3.25 0.01 1 500 67 71 ARG HD3 H 3.25 0.01 1 501 67 71 ARG HE H 7.46 0.01 9 502 67 71 ARG HG2 H 1.68 0.01 1 503 67 71 ARG HG3 H 1.88 0.01 1 504 67 71 ARG N N 117.0 0.1 1 505 67 71 ARG NE N 84.9 0.1 9 506 68 72 LEU H H 7.53 0.01 1 507 68 72 LEU HA H 4.21 0.01 1 508 68 72 LEU HB2 H 1.67 0.01 1 509 68 72 LEU HB3 H 2.02 0.01 1 510 68 72 LEU HD1 H 0.95 0.01 1 511 68 72 LEU HD2 H 0.84 0.01 1 512 68 72 LEU HG H 1.59 0.01 1 513 68 72 LEU N N 123.2 0.1 1 514 69 73 LEU H H 8.59 0.01 1 515 69 73 LEU HA H 4.00 0.01 1 516 69 73 LEU HB2 H 1.88 0.01 1 517 69 73 LEU HB3 H 1.88 0.01 1 518 69 73 LEU HD1 H 0.60 0.01 1 519 69 73 LEU HD2 H 0.53 0.01 1 520 69 73 LEU HG H 1.62 0.01 1 521 69 73 LEU N N 118.1 0.1 1 522 70 74 GLN H H 8.10 0.01 1 523 70 74 GLN HA H 4.12 0.01 1 524 70 74 GLN HB2 H 2.18 0.01 1 525 70 74 GLN HB3 H 2.18 0.01 1 526 70 74 GLN HE21 H 7.31 0.01 2 527 70 74 GLN HE22 H 6.83 0.01 2 528 70 74 GLN HG2 H 2.38 0.01 1 529 70 74 GLN HG3 H 2.57 0.01 1 530 70 74 GLN N N 118.0 0.1 1 531 70 74 GLN NE2 N 110.8 0.1 1 532 71 75 LYS H H 8.24 0.01 1 533 71 75 LYS HA H 4.02 0.01 1 534 71 75 LYS HB2 H 2.16 0.01 2 535 71 75 LYS HB3 H 2.03 0.01 2 536 71 75 LYS HD2 H 1.60 0.01 1 537 71 75 LYS HD3 H 1.72 0.01 1 538 71 75 LYS HE2 H 2.90 0.01 1 539 71 75 LYS HE3 H 2.90 0.01 1 540 71 75 LYS HG2 H 1.40 0.01 1 541 71 75 LYS HG3 H 1.40 0.01 1 542 71 75 LYS N N 123.9 0.1 1 543 72 76 LEU H H 7.79 0.01 1 544 72 76 LEU HA H 4.24 0.01 1 545 72 76 LEU HB2 H 1.95 0.01 1 546 72 76 LEU HB3 H 1.77 0.01 9 547 72 76 LEU HD1 H 0.93 0.01 1 548 72 76 LEU HD2 H 0.93 0.01 1 549 72 76 LEU HG H 1.84 0.01 1 550 72 76 LEU N N 117.0 0.1 1 551 73 77 GLY H H 7.71 0.01 1 552 73 77 GLY HA2 H 3.62 0.01 1 553 73 77 GLY HA3 H 4.11 0.01 1 554 73 77 GLY N N 106.1 0.1 1 555 74 78 TYR H H 7.94 0.01 1 556 74 78 TYR HA H 4.42 0.01 1 557 74 78 TYR HB2 H 2.63 0.01 1 558 74 78 TYR HB3 H 2.77 0.01 1 559 74 78 TYR HD1 H 7.14 0.01 1 560 74 78 TYR HD2 H 7.14 0.01 1 561 74 78 TYR HE1 H 6.66 0.01 1 562 74 78 TYR HE2 H 6.66 0.01 1 563 74 78 TYR N N 120.7 0.1 1 564 75 79 LYS H H 8.39 0.01 1 565 75 79 LYS HA H 4.48 0.01 1 566 75 79 LYS HB2 H 1.75 0.01 1 567 75 79 LYS HB3 H 1.88 0.01 1 568 75 79 LYS HD2 H 1.68 0.01 1 569 75 79 LYS HD3 H 1.68 0.01 1 570 75 79 LYS HE2 H 3.00 0.01 1 571 75 79 LYS HE3 H 3.00 0.01 1 572 75 79 LYS HG2 H 1.40 0.01 1 573 75 79 LYS HG3 H 1.40 0.01 1 574 75 79 LYS N N 120.1 0.1 1 575 76 80 ASP H H 8.58 0.01 1 576 76 80 ASP HA H 4.77 0.01 1 577 76 80 ASP HB2 H 2.60 0.01 1 578 76 80 ASP HB3 H 3.09 0.01 1 579 76 80 ASP N N 122.0 0.1 1 580 77 81 ILE H H 7.86 0.01 1 581 77 81 ILE HA H 4.51 0.01 1 582 77 81 ILE HB H 1.63 0.01 1 583 77 81 ILE HD1 H 0.75 0.01 1 584 77 81 ILE HG12 H 1.33 0.01 1 585 77 81 ILE HG13 H 1.33 0.01 1 586 77 81 ILE HG2 H 0.67 0.01 1 587 77 81 ILE N N 120.8 0.1 1 588 78 82 ASN H H 8.88 0.01 1 589 78 82 ASN HA H 5.10 0.01 1 590 78 82 ASN HB2 H 2.77 0.01 1 591 78 82 ASN HB3 H 2.77 0.01 1 592 78 82 ASN HD21 H 7.57 0.01 2 593 78 82 ASN HD22 H 6.88 0.01 2 594 78 82 ASN N N 125.8 0.1 1 595 78 82 ASN ND2 N 113.1 0.1 1 596 79 83 VAL H H 8.78 0.01 1 597 79 83 VAL HA H 4.77 0.01 1 598 79 83 VAL HB H 1.91 0.01 1 599 79 83 VAL HG1 H 0.81 0.01 1 600 79 83 VAL HG2 H 0.84 0.01 1 601 79 83 VAL N N 125.2 0.1 1 602 80 84 ARG H H 9.11 0.01 1 603 80 84 ARG HA H 4.70 0.01 1 604 80 84 ARG HB2 H 1.78 0.01 2 605 80 84 ARG HB3 H 1.73 0.01 2 606 80 84 ARG HD2 H 3.18 0.01 1 607 80 84 ARG HD3 H 3.18 0.01 1 608 80 84 ARG HE H 7.32 0.01 9 609 80 84 ARG HG2 H 1.58 0.01 1 610 80 84 ARG HG3 H 1.58 0.01 1 611 80 84 ARG N N 127.8 0.1 1 612 80 84 ARG NE N 84.8 0.1 9 613 81 85 VAL H H 8.91 0.01 1 614 81 85 VAL HA H 4.42 0.01 1 615 81 85 VAL HB H 2.01 0.01 1 616 81 85 VAL HG1 H 0.91 0.01 1 617 81 85 VAL HG2 H 0.89 0.01 1 618 81 85 VAL N N 126.3 0.1 1 619 82 86 ASN H H 8.99 0.01 1 620 82 86 ASN HA H 4.99 0.01 1 621 82 86 ASN HB2 H 2.58 0.01 1 622 82 86 ASN HB3 H 2.86 0.01 1 623 82 86 ASN HD21 H 7.73 0.01 2 624 82 86 ASN HD22 H 6.77 0.01 2 625 82 86 ASN N N 127.6 0.1 1 626 82 86 ASN ND2 N 112.4 0.1 1 627 83 87 GLY H H 8.85 0.01 1 628 83 87 GLY HA2 H 3.58 0.01 1 629 83 87 GLY HA3 H 4.07 0.01 1 630 83 87 GLY N N 115.5 0.1 1 631 84 88 THR H H 8.11 0.01 1 632 84 88 THR HA H 3.83 0.01 1 633 84 88 THR HB H 4.61 0.01 1 634 84 88 THR HG2 H 0.95 0.01 1 635 84 88 THR N N 117.4 0.1 1 636 85 89 GLU H H 7.68 0.01 1 637 85 89 GLU HA H 5.44 0.01 1 638 85 89 GLU HB2 H 2.01 0.01 1 639 85 89 GLU HB3 H 2.19 0.01 1 640 85 89 GLU HG2 H 2.21 0.01 1 641 85 89 GLU HG3 H 2.21 0.01 1 642 85 89 GLU N N 121.1 0.1 1 643 86 90 VAL H H 9.13 0.01 1 644 86 90 VAL HA H 4.76 0.01 1 645 86 90 VAL HB H 1.95 0.01 1 646 86 90 VAL HG1 H 0.90 0.01 1 647 86 90 VAL HG2 H 0.90 0.01 1 648 86 90 VAL N N 125.7 0.1 1 649 87 91 LYS H H 9.06 0.01 1 650 87 91 LYS HA H 5.30 0.01 1 651 87 91 LYS HB2 H 1.80 0.01 1 652 87 91 LYS HB3 H 1.70 0.01 1 653 87 91 LYS HD2 H 1.61 0.01 1 654 87 91 LYS HD3 H 1.61 0.01 1 655 87 91 LYS HE2 H 2.87 0.01 2 656 87 91 LYS HE3 H 2.85 0.01 2 657 87 91 LYS HG2 H 1.32 0.01 1 658 87 91 LYS HG3 H 1.39 0.01 1 659 87 91 LYS N N 127.0 0.1 1 660 88 92 ILE H H 9.48 0.01 1 661 88 92 ILE HA H 4.93 0.01 1 662 88 92 ILE HB H 1.64 0.01 1 663 88 92 ILE HD1 H 0.83 0.01 1 664 88 92 ILE HG12 H 1.61 0.01 2 665 88 92 ILE HG13 H 1.50 0.01 9 666 88 92 ILE HG2 H 0.61 0.01 1 667 88 92 ILE N N 125.6 0.1 1 668 89 93 GLU H H 9.18 0.01 1 669 89 93 GLU HA H 5.23 0.01 1 670 89 93 GLU HB2 H 1.98 0.01 1 671 89 93 GLU HB3 H 2.06 0.01 1 672 89 93 GLU HG2 H 2.27 0.01 1 673 89 93 GLU HG3 H 2.11 0.01 1 674 89 93 GLU N N 127.8 0.1 1 675 90 94 VAL H H 9.01 0.01 1 676 90 94 VAL HA H 4.64 0.01 1 677 90 94 VAL HB H 1.86 0.01 1 678 90 94 VAL HG1 H 0.67 0.01 1 679 90 94 VAL HG2 H 0.63 0.01 1 680 90 94 VAL N N 125.0 0.1 1 681 91 95 ARG H H 8.41 0.01 1 682 91 95 ARG HA H 4.89 0.01 1 683 91 95 ARG HB2 H 1.81 0.01 1 684 91 95 ARG HB3 H 1.81 0.01 1 685 91 95 ARG HD2 H 3.20 0.01 1 686 91 95 ARG HD3 H 3.20 0.01 1 687 91 95 ARG HE H 7.27 0.01 1 688 91 95 ARG HG2 H 1.91 0.01 2 689 91 95 ARG HG3 H 1.63 0.01 2 690 91 95 ARG N N 127.1 0.1 1 691 91 95 ARG NE N 85.2 0.1 1 692 92 96 VAL H H 7.81 0.01 1 693 92 96 VAL HA H 4.03 0.01 1 694 92 96 VAL HB H 2.09 0.01 1 695 92 96 VAL HG1 H 0.98 0.01 1 696 92 96 VAL HG2 H 0.83 0.01 1 697 92 96 VAL N N 127.4 0.1 1 stop_ save_