data_4830 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Hairpin Structure of the (6)F1(1)F2(2)F2 Fragment from Human Fibronectin Enhances Gelatin Binding ; _BMRB_accession_number 4830 _BMRB_flat_file_name bmr4830.str _Entry_type original _Submission_date 2000-09-14 _Accession_date 2000-09-14 _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 Pickford Andrew R. . 2 Smith Steven P. . 3 Staunton David . . 4 Boyd Jonathan . . 5 Campbell Iain D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 872 "15N chemical shifts" 165 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2001-08-01 original author . stop_ _Original_release_date 2001-08-01 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; The Hairpin Structure of the (6)F1(1)F2(2)F2 Fragment from Human Fibronectin Enhances Gelatin Binding ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 21181811 _PubMed_ID 11285216 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pickford Andrew R. . 2 Smith Steven P. . 3 Staunton David . . 4 Boyd Jonathan . . 5 Campbell Iain D. . stop_ _Journal_abbreviation 'EMBO J.' _Journal_volume 20 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1519 _Page_last 1529 _Year 2001 _Details . save_ ################################## # Molecular system description # ################################## save_system_6f11f22f2 _Saveframe_category molecular_system _Mol_system_name 'fibronectin fragment 6f11f22f2' _Abbreviation_common 6f11f22f2 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 6f11f22f2 $6f11f22f2 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_6f11f22f2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 6f11f22f2 _Abbreviation_common 6f11f22f2 _Molecular_mass . _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 160 _Mol_residue_sequence ; YGHCVTDSGVVYSVGMQWLK TQGNKQMLCTCLGNGVSCQE TAVTQTYGGNSNGEPCVLPF TYNGRTFYSCTTEGRQDGHL WCSTTSNYEQDQKYSFCTDH TVLVQTRGGNSNGALCHFPF LYNNHNYTDCTSEGRRDNMK WCGTTQNYDADQKFGFCPMA ; loop_ _Residue_seq_code _Residue_label 1 TYR 2 GLY 3 HIS 4 CYS 5 VAL 6 THR 7 ASP 8 SER 9 GLY 10 VAL 11 VAL 12 TYR 13 SER 14 VAL 15 GLY 16 MET 17 GLN 18 TRP 19 LEU 20 LYS 21 THR 22 GLN 23 GLY 24 ASN 25 LYS 26 GLN 27 MET 28 LEU 29 CYS 30 THR 31 CYS 32 LEU 33 GLY 34 ASN 35 GLY 36 VAL 37 SER 38 CYS 39 GLN 40 GLU 41 THR 42 ALA 43 VAL 44 THR 45 GLN 46 THR 47 TYR 48 GLY 49 GLY 50 ASN 51 SER 52 ASN 53 GLY 54 GLU 55 PRO 56 CYS 57 VAL 58 LEU 59 PRO 60 PHE 61 THR 62 TYR 63 ASN 64 GLY 65 ARG 66 THR 67 PHE 68 TYR 69 SER 70 CYS 71 THR 72 THR 73 GLU 74 GLY 75 ARG 76 GLN 77 ASP 78 GLY 79 HIS 80 LEU 81 TRP 82 CYS 83 SER 84 THR 85 THR 86 SER 87 ASN 88 TYR 89 GLU 90 GLN 91 ASP 92 GLN 93 LYS 94 TYR 95 SER 96 PHE 97 CYS 98 THR 99 ASP 100 HIS 101 THR 102 VAL 103 LEU 104 VAL 105 GLN 106 THR 107 ARG 108 GLY 109 GLY 110 ASN 111 SER 112 ASN 113 GLY 114 ALA 115 LEU 116 CYS 117 HIS 118 PHE 119 PRO 120 PHE 121 LEU 122 TYR 123 ASN 124 ASN 125 HIS 126 ASN 127 TYR 128 THR 129 ASP 130 CYS 131 THR 132 SER 133 GLU 134 GLY 135 ARG 136 ARG 137 ASP 138 ASN 139 MET 140 LYS 141 TRP 142 CYS 143 GLY 144 THR 145 THR 146 GLN 147 ASN 148 TYR 149 ASP 150 ALA 151 ASP 152 GLN 153 LYS 154 PHE 155 GLY 156 PHE 157 CYS 158 PRO 159 MET 160 ALA stop_ _Sequence_homology_query_date 2008-08-19 _Sequence_homology_query_revised_last_date 2008-08-19 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 GenBank AAD00015 'fibronectin [Homo sapiens]' 100.00 379 98.75 99.38 5.53e-89 PDB 1E8B 'Solution Structure Of 6f11f22f2, A Compact Three-Module Fragment Of The Gelatin-Binding Domain Of Human Fibronectin' 100.00 160 100.00 100.00 5.35e-90 PDB 1E88 'Solution Structure Of 6f11f22f2, A Compact Three-Module Fragment Of The Gelatin-Binding Domain Of Human Fibronectin' 100.00 160 100.00 100.00 5.35e-90 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $6f11f22f2 Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name _Details $6f11f22f2 'recombinant technology' . . . . . 'Secreted from the methylotrophic yeast Pichia pastoris.' 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 $6f11f22f2 2.0 mM '[U-98% 15N]' stop_ save_ ############################ # Computer software used # ############################ save_Felix _Saveframe_category software _Name Felix _Version 2.3 loop_ _Task 'Data processing' stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Task Assignment stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer . _Model . _Field_strength 750 _Details 'home-built spectrometer incorporating Oxford Instruments magnet' save_ ############################# # NMR applied experiments # ############################# save_2D_DQF-COSY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_TOCSY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $sample_1 save_ save_2D_NOESY_(60ms_mixing_time)_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY (60ms mixing time)' _Sample_label $sample_1 save_ save_3D_[1H-15N]_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H-15N]' _Sample_label $sample_1 save_ save_TOCSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name TOCSY _Sample_label $sample_1 save_ save_3D_[1H-15N]_NOESY_(60ms_mixing_time)_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D [1H-15N] NOESY (60ms mixing time)' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.5 0.2 n/a temperature 298 0.2 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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label dioxane H 1 'methylene protons' ppm 3.743 internal direct . internal . . $entry_citation $entry_citation dioxane N 15 'methylene protons' ppm 3.743 internal indirect . internal . 0.101329118 $entry_citation $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 6f11f22f2 _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 TYR HA H 4.31 0.02 1 2 . 1 TYR HB2 H 3.15 0.02 2 3 . 1 TYR HB3 H 3.19 0.02 2 4 . 1 TYR HD1 H 7.17 0.02 1 5 . 1 TYR HD2 H 7.17 0.02 1 6 . 1 TYR HE1 H 6.84 0.02 1 7 . 1 TYR HE2 H 6.84 0.02 1 8 . 2 GLY H H 8.70 0.02 1 9 . 2 GLY HA2 H 4.04 0.02 2 10 . 2 GLY HA3 H 3.88 0.02 2 11 . 2 GLY N N 110.72 0.05 1 12 . 3 HIS H H 8.36 0.02 1 13 . 3 HIS HA H 5.24 0.02 1 14 . 3 HIS HB2 H 3.26 0.02 2 15 . 3 HIS HB3 H 3.09 0.02 2 16 . 3 HIS HD2 H 6.95 0.02 1 17 . 3 HIS HE1 H 8.58 0.02 1 18 . 3 HIS N N 115.98 0.05 1 19 . 4 CYS H H 9.33 0.02 1 20 . 4 CYS HA H 4.94 0.02 1 21 . 4 CYS HB2 H 3.23 0.02 2 22 . 4 CYS HB3 H 2.73 0.02 2 23 . 4 CYS N N 117.66 0.05 1 24 . 5 VAL H H 8.63 0.02 1 25 . 5 VAL HA H 4.81 0.02 1 26 . 5 VAL HB H 1.89 0.02 1 27 . 5 VAL HG1 H 0.86 0.02 1 28 . 5 VAL HG2 H 0.86 0.02 1 29 . 5 VAL N N 122.52 0.05 1 30 . 6 THR H H 8.82 0.02 1 31 . 6 THR HA H 4.66 0.02 1 32 . 6 THR HB H 4.51 0.02 1 33 . 6 THR HG2 H 1.22 0.02 1 34 . 6 THR N N 117.37 0.05 1 35 . 7 ASP H H 9.06 0.02 1 36 . 7 ASP HA H 4.41 0.02 1 37 . 7 ASP HB2 H 2.83 0.02 1 38 . 7 ASP HB3 H 2.83 0.02 1 39 . 7 ASP N N 120.40 0.05 1 40 . 8 SER H H 7.89 0.02 1 41 . 8 SER HA H 4.56 0.02 1 42 . 8 SER HB2 H 4.01 0.02 2 43 . 8 SER HB3 H 3.88 0.02 2 44 . 8 SER N N 112.70 0.05 1 45 . 9 GLY H H 8.08 0.02 1 46 . 9 GLY HA2 H 4.11 0.02 2 47 . 9 GLY HA3 H 3.41 0.02 2 48 . 9 GLY N N 110.08 0.05 1 49 . 10 VAL H H 7.19 0.02 1 50 . 10 VAL HA H 3.57 0.02 1 51 . 10 VAL HB H 1.56 0.02 1 52 . 10 VAL HG1 H 0.64 0.02 2 53 . 10 VAL HG2 H 0.19 0.02 2 54 . 10 VAL N N 121.84 0.05 1 55 . 11 VAL H H 7.63 0.02 1 56 . 11 VAL HA H 4.51 0.02 1 57 . 11 VAL HB H 1.59 0.02 1 58 . 11 VAL HG1 H 0.75 0.02 2 59 . 11 VAL HG2 H 0.59 0.02 2 60 . 11 VAL N N 125.65 0.05 1 61 . 12 TYR H H 8.55 0.02 1 62 . 12 TYR HA H 4.73 0.02 1 63 . 12 TYR HB2 H 3.03 0.02 2 64 . 12 TYR HB3 H 1.91 0.02 2 65 . 12 TYR HD1 H 6.17 0.02 1 66 . 12 TYR HD2 H 6.17 0.02 1 67 . 12 TYR HE1 H 5.82 0.02 1 68 . 12 TYR HE2 H 5.82 0.02 1 69 . 12 TYR N N 124.11 0.05 1 70 . 13 SER H H 8.34 0.02 1 71 . 13 SER HA H 4.88 0.02 1 72 . 13 SER HB2 H 4.06 0.02 2 73 . 13 SER HB3 H 3.55 0.02 2 74 . 13 SER N N 117.79 0.05 1 75 . 14 VAL H H 7.89 0.02 1 76 . 14 VAL HA H 3.56 0.02 1 77 . 14 VAL HB H 1.78 0.02 1 78 . 14 VAL HG1 H 0.87 0.02 2 79 . 14 VAL HG2 H 0.80 0.02 2 80 . 14 VAL N N 122.55 0.05 1 81 . 15 GLY H H 9.19 0.02 1 82 . 15 GLY HA2 H 4.53 0.02 2 83 . 15 GLY HA3 H 3.65 0.02 2 84 . 15 GLY N N 115.06 0.05 1 85 . 16 MET H H 8.08 0.02 1 86 . 16 MET HA H 4.73 0.02 1 87 . 16 MET HB2 H 2.54 0.02 2 88 . 16 MET HB3 H 2.27 0.02 2 89 . 16 MET HG2 H 2.78 0.02 2 90 . 16 MET HG3 H 2.46 0.02 2 91 . 16 MET HE H 2.27 0.02 1 92 . 16 MET N N 118.24 0.05 1 93 . 17 GLN H H 9.47 0.02 1 94 . 17 GLN HA H 5.58 0.02 1 95 . 17 GLN HB2 H 1.83 0.02 2 96 . 17 GLN HB3 H 1.76 0.02 2 97 . 17 GLN HG2 H 2.46 0.02 2 98 . 17 GLN HG3 H 2.37 0.02 2 99 . 17 GLN N N 117.61 0.05 1 100 . 18 TRP H H 8.62 0.02 1 101 . 18 TRP HA H 4.83 0.02 1 102 . 18 TRP HB2 H 3.08 0.02 2 103 . 18 TRP HB3 H 2.93 0.02 2 104 . 18 TRP HD1 H 6.77 0.02 1 105 . 18 TRP HE1 H 9.91 0.02 1 106 . 18 TRP HE3 H 6.19 0.02 1 107 . 18 TRP HZ2 H 7.03 0.02 1 108 . 18 TRP HZ3 H 6.21 0.02 1 109 . 18 TRP HH2 H 6.46 0.02 1 110 . 18 TRP N N 118.95 0.05 1 111 . 18 TRP NE1 N 127.07 0.05 1 112 . 19 LEU H H 8.45 0.02 1 113 . 19 LEU HA H 5.27 0.02 1 114 . 19 LEU HB2 H 1.62 0.02 2 115 . 19 LEU HB3 H 1.55 0.02 2 116 . 19 LEU HG H 1.34 0.02 1 117 . 19 LEU HD1 H 0.76 0.02 2 118 . 19 LEU HD2 H 0.73 0.02 2 119 . 19 LEU N N 119.15 0.05 1 120 . 20 LYS H H 8.92 0.02 1 121 . 20 LYS HA H 4.76 0.02 1 122 . 20 LYS HB2 H 1.76 0.02 1 123 . 20 LYS HB3 H 1.76 0.02 1 124 . 20 LYS HG2 H 1.33 0.02 1 125 . 20 LYS HG3 H 1.33 0.02 1 126 . 20 LYS HD2 H 1.84 0.02 1 127 . 20 LYS HD3 H 1.84 0.02 1 128 . 20 LYS HE2 H 2.85 0.02 1 129 . 20 LYS HE3 H 2.85 0.02 1 130 . 20 LYS N N 122.49 0.05 1 131 . 21 THR H H 8.84 0.02 1 132 . 21 THR HA H 4.89 0.02 1 133 . 21 THR HB H 4.04 0.02 1 134 . 21 THR HG2 H 1.13 0.02 1 135 . 21 THR N N 120.71 0.05 1 136 . 22 GLN H H 8.78 0.02 1 137 . 22 GLN HA H 4.58 0.02 1 138 . 22 GLN HB2 H 2.00 0.02 2 139 . 22 GLN HB3 H 1.79 0.02 2 140 . 22 GLN HG2 H 2.22 0.02 1 141 . 22 GLN HG3 H 2.22 0.02 1 142 . 22 GLN N N 127.35 0.05 1 143 . 23 GLY H H 9.22 0.02 1 144 . 23 GLY HA2 H 3.97 0.02 2 145 . 23 GLY HA3 H 3.70 0.02 2 146 . 23 GLY N N 118.14 0.05 1 147 . 24 ASN H H 8.79 0.02 1 148 . 24 ASN HA H 4.65 0.02 1 149 . 24 ASN HB2 H 2.92 0.02 1 150 . 24 ASN HB3 H 2.92 0.02 1 151 . 24 ASN N N 121.89 0.05 1 152 . 25 LYS H H 7.94 0.02 1 153 . 25 LYS HA H 4.61 0.02 1 154 . 25 LYS HB2 H 1.93 0.02 1 155 . 25 LYS HB3 H 1.93 0.02 1 156 . 25 LYS HG2 H 1.48 0.02 2 157 . 25 LYS HG3 H 1.43 0.02 2 158 . 25 LYS HD2 H 1.74 0.02 1 159 . 25 LYS HD3 H 1.74 0.02 1 160 . 25 LYS HE2 H 2.99 0.02 1 161 . 25 LYS HE3 H 2.99 0.02 1 162 . 25 LYS N N 119.28 0.05 1 163 . 26 GLN H H 8.72 0.02 1 164 . 26 GLN HA H 4.74 0.02 1 165 . 26 GLN HB2 H 1.95 0.02 1 166 . 26 GLN HB3 H 1.95 0.02 1 167 . 26 GLN HG2 H 1.74 0.02 1 168 . 26 GLN HG3 H 1.74 0.02 1 169 . 26 GLN N N 121.86 0.05 1 170 . 27 MET H H 9.10 0.02 1 171 . 27 MET HA H 4.96 0.02 1 172 . 27 MET HB2 H 1.59 0.02 2 173 . 27 MET HB3 H 1.56 0.02 2 174 . 27 MET HG2 H 2.41 0.02 2 175 . 27 MET HG3 H 2.29 0.02 2 176 . 27 MET HE H 1.83 0.02 1 177 . 27 MET N N 122.17 0.05 1 178 . 28 LEU H H 8.97 0.02 1 179 . 28 LEU HA H 4.63 0.02 1 180 . 28 LEU HB2 H 1.71 0.02 1 181 . 28 LEU HB3 H 1.71 0.02 1 182 . 28 LEU HG H 1.12 0.02 1 183 . 28 LEU HD1 H 0.67 0.02 2 184 . 28 LEU HD2 H 0.61 0.02 2 185 . 28 LEU N N 123.26 0.05 1 186 . 29 CYS H H 9.19 0.02 1 187 . 29 CYS HA H 5.12 0.02 1 188 . 29 CYS HB2 H 1.55 0.02 2 189 . 29 CYS HB3 H 0.60 0.02 2 190 . 29 CYS N N 128.81 0.05 1 191 . 30 THR H H 8.66 0.02 1 192 . 30 THR HA H 4.70 0.02 1 193 . 30 THR HB H 3.72 0.02 1 194 . 30 THR HG2 H 1.09 0.02 1 195 . 30 THR N N 114.76 0.05 1 196 . 31 CYS H H 8.50 0.02 1 197 . 31 CYS HA H 5.16 0.02 1 198 . 31 CYS HB2 H 3.36 0.02 2 199 . 31 CYS HB3 H 3.14 0.02 2 200 . 31 CYS N N 122.97 0.05 1 201 . 32 LEU H H 8.42 0.02 1 202 . 32 LEU HA H 4.89 0.02 1 203 . 32 LEU HB2 H 2.11 0.02 2 204 . 32 LEU HB3 H 1.70 0.02 2 205 . 32 LEU HG H 1.58 0.02 1 206 . 32 LEU HD1 H 0.93 0.02 1 207 . 32 LEU HD2 H 0.93 0.02 1 208 . 32 LEU N N 130.29 0.05 1 209 . 33 GLY H H 8.95 0.02 1 210 . 33 GLY HA2 H 3.93 0.02 2 211 . 33 GLY HA3 H 3.70 0.02 2 212 . 33 GLY N N 108.23 0.05 1 213 . 34 ASN H H 7.82 0.02 1 214 . 34 ASN HA H 4.90 0.02 1 215 . 34 ASN HB2 H 3.00 0.02 2 216 . 34 ASN HB3 H 2.74 0.02 2 217 . 34 ASN N N 112.83 0.05 1 218 . 35 GLY H H 7.61 0.02 1 219 . 35 GLY HA2 H 4.61 0.02 2 220 . 35 GLY HA3 H 3.88 0.02 2 221 . 35 GLY N N 107.82 0.05 1 222 . 36 VAL H H 8.56 0.02 1 223 . 36 VAL HA H 4.55 0.02 1 224 . 36 VAL HB H 2.09 0.02 1 225 . 36 VAL HG1 H 1.25 0.02 2 226 . 36 VAL HG2 H 1.06 0.02 2 227 . 36 VAL N N 120.02 0.05 1 228 . 37 SER H H 8.54 0.02 1 229 . 37 SER HA H 4.81 0.02 1 230 . 37 SER HB2 H 3.71 0.02 2 231 . 37 SER HB3 H 3.63 0.02 2 232 . 37 SER N N 121.39 0.05 1 233 . 38 CYS H H 8.96 0.02 1 234 . 38 CYS HA H 5.59 0.02 1 235 . 38 CYS HB2 H 3.12 0.02 2 236 . 38 CYS HB3 H 2.41 0.02 2 237 . 38 CYS N N 124.52 0.05 1 238 . 39 GLN H H 8.64 0.02 1 239 . 39 GLN HA H 4.69 0.02 1 240 . 39 GLN HB2 H 2.08 0.02 2 241 . 39 GLN HB3 H 1.98 0.02 2 242 . 39 GLN HG2 H 2.30 0.02 2 243 . 39 GLN HG3 H 2.24 0.02 2 244 . 39 GLN N N 119.67 0.05 1 245 . 40 GLU H H 9.00 0.02 1 246 . 40 GLU HA H 4.67 0.02 1 247 . 40 GLU HB2 H 2.09 0.02 2 248 . 40 GLU HB3 H 1.97 0.02 2 249 . 40 GLU HG2 H 2.42 0.02 1 250 . 40 GLU HG3 H 2.42 0.02 1 251 . 40 GLU N N 124.03 0.05 1 252 . 41 THR H H 8.36 0.02 1 253 . 41 THR HA H 4.34 0.02 1 254 . 41 THR HB H 4.11 0.02 1 255 . 41 THR HG2 H 1.05 0.02 1 256 . 41 THR N N 115.98 0.05 1 257 . 42 ALA H H 8.35 0.02 1 258 . 42 ALA HA H 4.46 0.02 1 259 . 42 ALA HB H 1.39 0.02 1 260 . 42 ALA N N 125.15 0.05 1 261 . 43 VAL H H 8.21 0.02 1 262 . 43 VAL HA H 4.12 0.02 1 263 . 43 VAL HB H 2.12 0.02 1 264 . 43 VAL HG1 H 0.96 0.02 1 265 . 43 VAL HG2 H 0.96 0.02 1 266 . 43 VAL N N 119.08 0.05 1 267 . 44 THR H H 8.22 0.02 1 268 . 44 THR HA H 4.30 0.02 1 269 . 44 THR HB H 4.13 0.02 1 270 . 44 THR HG2 H 1.29 0.02 1 271 . 44 THR N N 118.67 0.05 1 272 . 45 GLN H H 8.57 0.02 1 273 . 45 GLN HA H 4.60 0.02 1 274 . 45 GLN HB2 H 2.25 0.02 2 275 . 45 GLN HB3 H 2.12 0.02 2 276 . 45 GLN HG2 H 2.45 0.02 2 277 . 45 GLN HG3 H 2.39 0.02 2 278 . 45 GLN N N 125.02 0.05 1 279 . 46 THR H H 7.98 0.02 1 280 . 46 THR HA H 5.64 0.02 1 281 . 46 THR HB H 3.90 0.02 1 282 . 46 THR HG2 H 1.14 0.02 1 283 . 46 THR N N 111.53 0.05 1 284 . 47 TYR H H 8.77 0.02 1 285 . 47 TYR HA H 4.78 0.02 1 286 . 47 TYR HB2 H 3.07 0.02 2 287 . 47 TYR HB3 H 2.92 0.02 2 288 . 47 TYR HD1 H 6.87 0.02 1 289 . 47 TYR HD2 H 6.87 0.02 1 290 . 47 TYR HE1 H 6.63 0.02 1 291 . 47 TYR HE2 H 6.63 0.02 1 292 . 47 TYR N N 115.33 0.05 1 293 . 48 GLY H H 8.87 0.02 1 294 . 48 GLY HA2 H 3.82 0.02 1 295 . 48 GLY HA3 H 3.82 0.02 1 296 . 48 GLY N N 106.03 0.05 1 297 . 49 GLY H H 7.28 0.02 1 298 . 49 GLY HA2 H 3.36 0.02 2 299 . 49 GLY HA3 H 2.68 0.02 2 300 . 49 GLY N N 108.27 0.05 1 301 . 50 ASN H H 6.29 0.02 1 302 . 50 ASN HA H 4.67 0.02 1 303 . 50 ASN HB2 H 3.17 0.02 2 304 . 50 ASN HB3 H 2.43 0.02 2 305 . 50 ASN N N 118.65 0.05 1 306 . 51 SER H H 7.57 0.02 1 307 . 51 SER HA H 4.51 0.02 1 308 . 51 SER HB2 H 3.72 0.02 1 309 . 51 SER HB3 H 3.72 0.02 1 310 . 51 SER N N 112.68 0.05 1 311 . 52 ASN H H 8.08 0.02 1 312 . 52 ASN HA H 4.11 0.02 1 313 . 52 ASN HB2 H 3.07 0.02 2 314 . 52 ASN HB3 H 2.62 0.02 2 315 . 52 ASN N N 118.24 0.05 1 316 . 53 GLY H H 8.93 0.02 1 317 . 53 GLY HA2 H 3.88 0.02 2 318 . 53 GLY HA3 H 3.22 0.02 2 319 . 53 GLY N N 105.82 0.05 1 320 . 54 GLU H H 7.30 0.02 1 321 . 54 GLU HA H 4.26 0.02 1 322 . 54 GLU HB2 H 2.23 0.02 2 323 . 54 GLU HB3 H 1.73 0.02 2 324 . 54 GLU HG2 H 2.69 0.02 2 325 . 54 GLU HG3 H 2.53 0.02 2 326 . 54 GLU N N 121.31 0.05 1 327 . 55 PRO HA H 4.43 0.02 1 328 . 55 PRO HB2 H 2.34 0.02 2 329 . 55 PRO HB3 H 1.85 0.02 2 330 . 55 PRO HG2 H 1.98 0.02 1 331 . 55 PRO HG3 H 1.98 0.02 1 332 . 55 PRO HD2 H 3.71 0.02 2 333 . 55 PRO HD3 H 3.58 0.02 2 334 . 56 CYS H H 8.06 0.02 1 335 . 56 CYS HA H 4.55 0.02 1 336 . 56 CYS HB2 H 2.77 0.02 2 337 . 56 CYS HB3 H 2.40 0.02 2 338 . 56 CYS N N 115.60 0.05 1 339 . 57 VAL H H 8.66 0.02 1 340 . 57 VAL HA H 3.88 0.02 1 341 . 57 VAL HB H 1.43 0.02 1 342 . 57 VAL HG1 H 0.75 0.02 2 343 . 57 VAL HG2 H 0.64 0.02 2 344 . 57 VAL N N 126.13 0.05 1 345 . 58 LEU H H 7.81 0.02 1 346 . 58 LEU HA H 4.80 0.02 1 347 . 58 LEU HB2 H 1.73 0.02 2 348 . 58 LEU HB3 H 1.08 0.02 2 349 . 58 LEU HG H 1.43 0.02 1 350 . 58 LEU HD1 H 0.91 0.02 2 351 . 58 LEU HD2 H 0.83 0.02 2 352 . 58 LEU N N 121.14 0.05 1 353 . 59 PRO HA H 4.90 0.02 1 354 . 59 PRO HB2 H 1.43 0.02 2 355 . 59 PRO HB3 H 1.28 0.02 2 356 . 59 PRO HG2 H 1.65 0.02 2 357 . 59 PRO HG3 H 1.74 0.02 2 358 . 59 PRO HD2 H 3.65 0.02 2 359 . 59 PRO HD3 H 3.38 0.02 2 360 . 60 PHE H H 8.28 0.02 1 361 . 60 PHE HA H 5.34 0.02 1 362 . 60 PHE HB2 H 3.64 0.02 2 363 . 60 PHE HB3 H 3.28 0.02 2 364 . 60 PHE HD1 H 7.32 0.02 1 365 . 60 PHE HD2 H 7.32 0.02 1 366 . 60 PHE HE1 H 6.50 0.02 1 367 . 60 PHE HE2 H 6.50 0.02 1 368 . 60 PHE HZ H 6.15 0.02 1 369 . 60 PHE N N 113.11 0.05 1 370 . 61 THR H H 8.81 0.02 1 371 . 61 THR HA H 5.59 0.02 1 372 . 61 THR HB H 4.08 0.02 1 373 . 61 THR HG2 H 1.14 0.02 1 374 . 61 THR N N 115.18 0.05 1 375 . 62 TYR H H 9.20 0.02 1 376 . 62 TYR HA H 5.22 0.02 1 377 . 62 TYR HB2 H 3.60 0.02 2 378 . 62 TYR HB3 H 3.03 0.02 2 379 . 62 TYR HD1 H 7.31 0.02 1 380 . 62 TYR HD2 H 7.31 0.02 1 381 . 62 TYR HE1 H 6.93 0.02 1 382 . 62 TYR HE2 H 6.93 0.02 1 383 . 62 TYR N N 123.99 0.05 1 384 . 63 ASN H H 9.26 0.02 1 385 . 63 ASN HA H 4.21 0.02 1 386 . 63 ASN HB2 H 2.92 0.02 2 387 . 63 ASN HB3 H 1.74 0.02 2 388 . 63 ASN HD21 H 7.33 0.02 2 389 . 63 ASN HD22 H 6.67 0.02 2 390 . 63 ASN N N 128.65 0.05 1 391 . 63 ASN ND2 N 110.05 0.05 1 392 . 64 GLY H H 8.74 0.02 1 393 . 64 GLY HA2 H 4.08 0.02 2 394 . 64 GLY HA3 H 3.60 0.02 2 395 . 64 GLY N N 102.93 0.05 1 396 . 65 ARG H H 7.89 0.02 1 397 . 65 ARG HA H 4.52 0.02 1 398 . 65 ARG HB2 H 1.71 0.02 1 399 . 65 ARG HB3 H 1.71 0.02 1 400 . 65 ARG HG2 H 1.48 0.02 2 401 . 65 ARG HG3 H 1.20 0.02 2 402 . 65 ARG HD2 H 3.10 0.02 1 403 . 65 ARG HD3 H 3.10 0.02 1 404 . 65 ARG N N 121.59 0.05 1 405 . 66 THR H H 8.16 0.02 1 406 . 66 THR HA H 4.48 0.02 1 407 . 66 THR HB H 3.65 0.02 1 408 . 66 THR HG2 H 0.69 0.02 1 409 . 66 THR N N 117.91 0.05 1 410 . 67 PHE H H 9.02 0.02 1 411 . 67 PHE HA H 4.28 0.02 1 412 . 67 PHE HB2 H 2.65 0.02 2 413 . 67 PHE HB3 H 1.01 0.02 2 414 . 67 PHE HD1 H 6.89 0.02 1 415 . 67 PHE HD2 H 6.89 0.02 1 416 . 67 PHE HE1 H 7.51 0.02 1 417 . 67 PHE HE2 H 7.51 0.02 1 418 . 67 PHE HZ H 7.23 0.02 1 419 . 67 PHE N N 126.07 0.05 1 420 . 68 TYR H H 8.92 0.02 1 421 . 68 TYR HA H 4.54 0.02 1 422 . 68 TYR HB2 H 3.37 0.02 2 423 . 68 TYR HB3 H 2.64 0.02 2 424 . 68 TYR HD1 H 7.09 0.02 1 425 . 68 TYR HD2 H 7.09 0.02 1 426 . 68 TYR HE1 H 6.73 0.02 1 427 . 68 TYR HE2 H 6.73 0.02 1 428 . 68 TYR N N 119.04 0.05 1 429 . 69 SER H H 7.84 0.02 1 430 . 69 SER HA H 4.54 0.02 1 431 . 69 SER HB2 H 4.07 0.02 2 432 . 69 SER HB3 H 3.84 0.02 2 433 . 69 SER N N 112.19 0.05 1 434 . 70 CYS H H 8.25 0.02 1 435 . 70 CYS HA H 4.62 0.02 1 436 . 70 CYS HB2 H 3.59 0.02 2 437 . 70 CYS HB3 H 2.69 0.02 2 438 . 70 CYS N N 112.61 0.05 1 439 . 71 THR H H 8.48 0.02 1 440 . 71 THR HA H 4.77 0.02 1 441 . 71 THR HB H 3.53 0.02 1 442 . 71 THR HG2 H -0.26 0.02 1 443 . 71 THR N N 115.50 0.05 1 444 . 72 THR H H 8.00 0.02 1 445 . 72 THR HA H 4.96 0.02 1 446 . 72 THR HB H 4.44 0.02 1 447 . 72 THR HG2 H 1.06 0.02 1 448 . 72 THR N N 113.63 0.05 1 449 . 73 GLU H H 8.54 0.02 1 450 . 73 GLU HA H 4.15 0.02 1 451 . 73 GLU HB2 H 2.13 0.02 1 452 . 73 GLU HB3 H 2.13 0.02 1 453 . 73 GLU HG2 H 2.60 0.02 1 454 . 73 GLU HG3 H 2.60 0.02 1 455 . 73 GLU N N 124.87 0.05 1 456 . 74 GLY H H 8.94 0.02 1 457 . 74 GLY HA2 H 4.39 0.02 2 458 . 74 GLY HA3 H 3.83 0.02 2 459 . 74 GLY N N 110.15 0.05 1 460 . 75 ARG H H 7.82 0.02 1 461 . 75 ARG HA H 4.55 0.02 1 462 . 75 ARG HB2 H 2.05 0.02 2 463 . 75 ARG HB3 H 1.90 0.02 2 464 . 75 ARG HG2 H 1.28 0.02 2 465 . 75 ARG HG3 H 1.06 0.02 2 466 . 75 ARG HD2 H 3.07 0.02 2 467 . 75 ARG HD3 H 2.69 0.02 2 468 . 75 ARG N N 116.83 0.05 1 469 . 76 GLN H H 9.02 0.02 1 470 . 76 GLN HA H 4.53 0.02 1 471 . 76 GLN HB2 H 2.25 0.02 2 472 . 76 GLN HB3 H 1.93 0.02 2 473 . 76 GLN HG2 H 2.37 0.02 2 474 . 76 GLN HG3 H 2.25 0.02 2 475 . 76 GLN N N 120.80 0.05 1 476 . 77 ASP H H 7.92 0.02 1 477 . 77 ASP HA H 4.50 0.02 1 478 . 77 ASP HB2 H 3.00 0.02 2 479 . 77 ASP HB3 H 2.63 0.02 2 480 . 77 ASP N N 116.34 0.05 1 481 . 78 GLY H H 8.18 0.02 1 482 . 78 GLY HA2 H 3.96 0.02 2 483 . 78 GLY HA3 H 3.71 0.02 2 484 . 78 GLY N N 107.69 0.05 1 485 . 79 HIS H H 7.78 0.02 1 486 . 79 HIS HA H 4.40 0.02 1 487 . 79 HIS HB2 H 2.74 0.02 2 488 . 79 HIS HB3 H 2.59 0.02 2 489 . 79 HIS HD2 H 6.94 0.02 1 490 . 79 HIS HE1 H 8.50 0.02 1 491 . 79 HIS N N 116.83 0.05 1 492 . 80 LEU H H 8.25 0.02 1 493 . 80 LEU HA H 4.36 0.02 1 494 . 80 LEU HB2 H 1.87 0.02 2 495 . 80 LEU HB3 H 1.21 0.02 2 496 . 80 LEU HG H 1.62 0.02 1 497 . 80 LEU HD1 H 0.78 0.02 2 498 . 80 LEU HD2 H 0.65 0.02 2 499 . 80 LEU N N 122.76 0.05 1 500 . 81 TRP H H 9.65 0.02 1 501 . 81 TRP HA H 5.87 0.02 1 502 . 81 TRP HB2 H 3.35 0.02 2 503 . 81 TRP HB3 H 2.90 0.02 2 504 . 81 TRP HD1 H 7.27 0.02 1 505 . 81 TRP HE1 H 9.93 0.02 1 506 . 81 TRP HE3 H 6.62 0.02 1 507 . 81 TRP HZ2 H 6.32 0.02 1 508 . 81 TRP HZ3 H 5.23 0.02 1 509 . 81 TRP HH2 H 5.61 0.02 1 510 . 81 TRP N N 121.40 0.05 1 511 . 81 TRP NE1 N 129.75 0.05 1 512 . 82 CYS H H 8.78 0.02 1 513 . 82 CYS HA H 4.05 0.02 1 514 . 82 CYS HB2 H 3.33 0.02 2 515 . 82 CYS HB3 H 2.78 0.02 2 516 . 82 CYS N N 109.76 0.05 1 517 . 83 SER H H 3.83 0.02 1 518 . 83 SER HA H 4.96 0.02 1 519 . 83 SER HB2 H 3.60 0.02 2 520 . 83 SER HB3 H 3.28 0.02 2 521 . 83 SER N N 110.37 0.05 1 522 . 84 THR H H 8.12 0.02 1 523 . 84 THR HA H 4.69 0.02 1 524 . 84 THR HB H 4.40 0.02 1 525 . 84 THR HG2 H 0.91 0.02 1 526 . 84 THR N N 114.52 0.05 1 527 . 85 THR H H 8.05 0.02 1 528 . 85 THR HA H 5.17 0.02 1 529 . 85 THR HB H 4.56 0.02 1 530 . 85 THR HG2 H 1.14 0.02 1 531 . 85 THR N N 109.93 0.05 1 532 . 86 SER H H 9.02 0.02 1 533 . 86 SER HA H 4.56 0.02 1 534 . 86 SER HB2 H 4.15 0.02 2 535 . 86 SER HB3 H 3.99 0.02 2 536 . 86 SER N N 114.28 0.05 1 537 . 87 ASN H H 8.05 0.02 1 538 . 87 ASN HA H 4.99 0.02 1 539 . 87 ASN HB2 H 3.11 0.02 2 540 . 87 ASN HB3 H 2.56 0.02 2 541 . 87 ASN HD21 H 7.71 0.02 2 542 . 87 ASN HD22 H 6.84 0.02 2 543 . 87 ASN N N 120.32 0.05 1 544 . 87 ASN ND2 N 111.69 0.05 1 545 . 88 TYR H H 9.28 0.02 1 546 . 88 TYR HA H 4.94 0.02 1 547 . 88 TYR HB2 H 3.62 0.02 2 548 . 88 TYR HB3 H 3.43 0.02 2 549 . 88 TYR HD1 H 7.39 0.02 1 550 . 88 TYR HD2 H 7.39 0.02 1 551 . 88 TYR HE1 H 6.40 0.02 1 552 . 88 TYR HE2 H 6.40 0.02 1 553 . 88 TYR N N 126.41 0.05 1 554 . 89 GLU H H 9.07 0.02 1 555 . 89 GLU HA H 3.90 0.02 1 556 . 89 GLU HB2 H 2.26 0.02 2 557 . 89 GLU HB3 H 2.15 0.02 2 558 . 89 GLU HG2 H 2.69 0.02 2 559 . 89 GLU HG3 H 2.62 0.02 2 560 . 89 GLU N N 116.43 0.05 1 561 . 90 GLN H H 7.15 0.02 1 562 . 90 GLN HA H 4.18 0.02 1 563 . 90 GLN HB2 H 1.91 0.02 2 564 . 90 GLN HB3 H 1.81 0.02 2 565 . 90 GLN HG2 H 2.30 0.02 2 566 . 90 GLN HG3 H 2.25 0.02 2 567 . 90 GLN N N 114.18 0.05 1 568 . 91 ASP H H 8.20 0.02 1 569 . 91 ASP HA H 4.42 0.02 1 570 . 91 ASP HB2 H 2.71 0.02 2 571 . 91 ASP HB3 H 2.49 0.02 2 572 . 91 ASP N N 117.31 0.05 1 573 . 92 GLN H H 8.97 0.02 1 574 . 92 GLN HA H 2.80 0.02 1 575 . 92 GLN HB2 H 2.03 0.02 2 576 . 92 GLN HB3 H 1.96 0.02 2 577 . 92 GLN HG2 H 1.78 0.02 1 578 . 92 GLN HG3 H 1.78 0.02 1 579 . 92 GLN HE21 H 7.15 0.02 2 580 . 92 GLN HE22 H 6.54 0.02 2 581 . 92 GLN N N 115.29 0.05 1 582 . 92 GLN NE2 N 112.76 0.05 1 583 . 93 LYS H H 8.56 0.02 1 584 . 93 LYS HA H 5.00 0.02 1 585 . 93 LYS HB2 H 1.87 0.02 1 586 . 93 LYS HB3 H 1.87 0.02 1 587 . 93 LYS HG2 H 1.15 0.02 1 588 . 93 LYS HG3 H 1.15 0.02 1 589 . 93 LYS HD2 H 1.46 0.02 2 590 . 93 LYS HD3 H 1.28 0.02 2 591 . 93 LYS HE2 H 2.80 0.02 1 592 . 93 LYS HE3 H 2.80 0.02 1 593 . 93 LYS N N 118.95 0.05 1 594 . 94 TYR H H 9.26 0.02 1 595 . 94 TYR HA H 5.78 0.02 1 596 . 94 TYR HB2 H 3.09 0.02 2 597 . 94 TYR HB3 H 2.83 0.02 2 598 . 94 TYR HD1 H 6.56 0.02 1 599 . 94 TYR HD2 H 6.56 0.02 1 600 . 94 TYR HE1 H 6.35 0.02 1 601 . 94 TYR HE2 H 6.35 0.02 1 602 . 94 TYR N N 119.44 0.05 1 603 . 95 SER H H 8.37 0.02 1 604 . 95 SER HA H 4.54 0.02 1 605 . 95 SER HB2 H 3.65 0.02 2 606 . 95 SER HB3 H 3.27 0.02 2 607 . 95 SER N N 118.16 0.05 1 608 . 96 PHE H H 7.96 0.02 1 609 . 96 PHE HA H 5.71 0.02 1 610 . 96 PHE HB2 H 2.73 0.02 2 611 . 96 PHE HB3 H 1.74 0.02 2 612 . 96 PHE HD1 H 7.17 0.02 1 613 . 96 PHE HD2 H 7.17 0.02 1 614 . 96 PHE HE1 H 7.12 0.02 1 615 . 96 PHE HE2 H 7.12 0.02 1 616 . 96 PHE HZ H 7.27 0.02 1 617 . 96 PHE N N 117.89 0.05 1 618 . 97 CYS H H 7.91 0.02 1 619 . 97 CYS HA H 5.52 0.02 1 620 . 97 CYS HB2 H 3.20 0.02 1 621 . 97 CYS HB3 H 3.20 0.02 1 622 . 97 CYS N N 115.55 0.05 1 623 . 98 THR H H 8.53 0.02 1 624 . 98 THR HA H 4.47 0.02 1 625 . 98 THR HB H 4.29 0.02 1 626 . 98 THR HG2 H 1.22 0.02 1 627 . 98 THR N N 115.28 0.05 1 628 . 99 ASP H H 8.33 0.02 1 629 . 99 ASP HA H 4.57 0.02 1 630 . 99 ASP HB2 H 2.69 0.02 1 631 . 99 ASP HB3 H 2.69 0.02 1 632 . 99 ASP N N 121.24 0.05 1 633 . 100 HIS H H 8.54 0.02 1 634 . 100 HIS HA H 4.77 0.02 1 635 . 100 HIS HB2 H 3.28 0.02 2 636 . 100 HIS HB3 H 3.21 0.02 2 637 . 100 HIS HD2 H 7.28 0.02 1 638 . 100 HIS HE1 H 8.60 0.02 1 639 . 100 HIS N N 117.66 0.05 1 640 . 101 THR H H 8.29 0.02 1 641 . 101 THR HA H 4.27 0.02 1 642 . 101 THR HB H 4.13 0.02 1 643 . 101 THR HG2 H 1.15 0.02 1 644 . 101 THR N N 116.66 0.05 1 645 . 102 VAL H H 8.37 0.02 1 646 . 102 VAL HA H 4.13 0.02 1 647 . 102 VAL HB H 2.13 0.02 1 648 . 102 VAL HG1 H 0.94 0.02 1 649 . 102 VAL HG2 H 0.94 0.02 1 650 . 102 VAL N N 124.37 0.05 1 651 . 103 LEU H H 8.39 0.02 1 652 . 103 LEU HA H 4.61 0.02 1 653 . 103 LEU HB2 H 1.82 0.02 2 654 . 103 LEU HB3 H 1.22 0.02 2 655 . 103 LEU HG H 1.60 0.02 1 656 . 103 LEU HD1 H 0.87 0.02 2 657 . 103 LEU HD2 H 0.78 0.02 2 658 . 103 LEU N N 127.77 0.05 1 659 . 104 VAL H H 9.06 0.02 1 660 . 104 VAL HA H 4.12 0.02 1 661 . 104 VAL HB H 1.75 0.02 1 662 . 104 VAL HG1 H 1.05 0.02 2 663 . 104 VAL HG2 H 0.89 0.02 2 664 . 104 VAL N N 125.82 0.05 1 665 . 105 GLN H H 8.71 0.02 1 666 . 105 GLN HA H 4.09 0.02 1 667 . 105 GLN HB2 H 2.15 0.02 2 668 . 105 GLN HB3 H 1.86 0.02 2 669 . 105 GLN HG2 H 2.35 0.02 1 670 . 105 GLN HG3 H 2.35 0.02 1 671 . 105 GLN N N 126.98 0.05 1 672 . 106 THR H H 7.06 0.02 1 673 . 106 THR HA H 4.85 0.02 1 674 . 106 THR HB H 3.94 0.02 1 675 . 106 THR HG2 H 0.96 0.02 1 676 . 106 THR N N 113.25 0.05 1 677 . 107 ARG H H 8.61 0.02 1 678 . 107 ARG HA H 4.73 0.02 1 679 . 107 ARG HB2 H 1.82 0.02 2 680 . 107 ARG HB3 H 1.74 0.02 2 681 . 107 ARG HG2 H 1.62 0.02 1 682 . 107 ARG HG3 H 1.62 0.02 1 683 . 107 ARG HD2 H 3.18 0.02 1 684 . 107 ARG HD3 H 3.18 0.02 1 685 . 107 ARG N N 115.38 0.05 1 686 . 108 GLY H H 8.81 0.02 1 687 . 108 GLY HA2 H 4.22 0.02 2 688 . 108 GLY HA3 H 3.85 0.02 2 689 . 108 GLY N N 108.26 0.05 1 690 . 109 GLY H H 8.81 0.02 1 691 . 109 GLY HA2 H 3.24 0.02 2 692 . 109 GLY HA3 H 2.85 0.02 2 693 . 109 GLY N N 108.94 0.05 1 694 . 110 ASN H H 7.24 0.02 1 695 . 110 ASN HA H 5.00 0.02 1 696 . 110 ASN HB2 H 3.30 0.02 2 697 . 110 ASN HB3 H 2.64 0.02 2 698 . 110 ASN N N 120.18 0.05 1 699 . 111 SER H H 6.64 0.02 1 700 . 111 SER HA H 4.79 0.02 1 701 . 111 SER HB2 H 3.96 0.02 2 702 . 111 SER HB3 H 3.66 0.02 2 703 . 111 SER N N 108.14 0.05 1 704 . 112 ASN H H 8.94 0.02 1 705 . 112 ASN HA H 4.20 0.02 1 706 . 112 ASN HB2 H 2.57 0.02 2 707 . 112 ASN HB3 H 2.31 0.02 2 708 . 112 ASN HD21 H 7.30 0.02 2 709 . 112 ASN HD22 H 6.71 0.02 2 710 . 112 ASN N N 116.45 0.05 1 711 . 112 ASN ND2 N 114.81 0.05 1 712 . 113 GLY H H 9.64 0.02 1 713 . 113 GLY HA2 H 4.05 0.02 1 714 . 113 GLY HA3 H 4.05 0.02 1 715 . 113 GLY N N 107.82 0.05 1 716 . 114 ALA H H 7.34 0.02 1 717 . 114 ALA HA H 4.59 0.02 1 718 . 114 ALA HB H 1.91 0.02 1 719 . 114 ALA N N 119.40 0.05 1 720 . 115 LEU H H 8.92 0.02 1 721 . 115 LEU HA H 4.83 0.02 1 722 . 115 LEU HB2 H 1.57 0.02 2 723 . 115 LEU HB3 H 1.43 0.02 2 724 . 115 LEU HG H 1.64 0.02 1 725 . 115 LEU HD1 H 0.73 0.02 1 726 . 115 LEU HD2 H 0.73 0.02 1 727 . 115 LEU N N 119.04 0.05 1 728 . 116 CYS H H 8.48 0.02 1 729 . 116 CYS HA H 4.09 0.02 1 730 . 116 CYS HB2 H 1.91 0.02 2 731 . 116 CYS HB3 H 1.54 0.02 2 732 . 116 CYS N N 116.34 0.05 1 733 . 117 HIS H H 8.70 0.02 1 734 . 117 HIS HA H 4.34 0.02 1 735 . 117 HIS HB2 H 2.89 0.02 2 736 . 117 HIS HB3 H 2.35 0.02 2 737 . 117 HIS HD2 H 7.57 0.02 1 738 . 117 HIS HE1 H 8.60 0.02 1 739 . 117 HIS N N 122.88 0.05 1 740 . 118 PHE H H 8.09 0.02 1 741 . 118 PHE HA H 5.64 0.02 1 742 . 118 PHE HB2 H 2.86 0.02 1 743 . 118 PHE HB3 H 2.86 0.02 1 744 . 118 PHE HD1 H 7.33 0.02 1 745 . 118 PHE HD2 H 7.33 0.02 1 746 . 118 PHE HE1 H 7.09 0.02 1 747 . 118 PHE HE2 H 7.09 0.02 1 748 . 118 PHE HZ H 7.46 0.02 1 749 . 118 PHE N N 121.89 0.05 1 750 . 119 PRO HA H 5.54 0.02 1 751 . 119 PRO HB2 H 2.04 0.02 1 752 . 119 PRO HB3 H 2.04 0.02 1 753 . 119 PRO HG2 H 1.88 0.02 2 754 . 119 PRO HG3 H 1.79 0.02 2 755 . 119 PRO HD2 H 3.73 0.02 2 756 . 119 PRO HD3 H 3.48 0.02 2 757 . 120 PHE H H 8.73 0.02 1 758 . 120 PHE HA H 5.94 0.02 1 759 . 120 PHE HB2 H 4.15 0.02 2 760 . 120 PHE HB3 H 3.16 0.02 2 761 . 120 PHE HD1 H 8.08 0.02 1 762 . 120 PHE HD2 H 7.09 0.02 1 763 . 120 PHE HE1 H 7.46 0.02 1 764 . 120 PHE HE2 H 6.43 0.02 1 765 . 120 PHE HZ H 6.54 0.02 1 766 . 120 PHE N N 115.39 0.05 1 767 . 121 LEU H H 8.81 0.02 1 768 . 121 LEU HA H 5.02 0.02 1 769 . 121 LEU HB2 H 2.22 0.02 2 770 . 121 LEU HB3 H 1.70 0.02 2 771 . 121 LEU HG H 1.48 0.02 1 772 . 121 LEU HD1 H 0.98 0.02 2 773 . 121 LEU HD2 H 0.66 0.02 2 774 . 121 LEU N N 124.27 0.05 1 775 . 122 TYR H H 9.52 0.02 1 776 . 122 TYR HA H 5.71 0.02 1 777 . 122 TYR HB2 H 3.40 0.02 2 778 . 122 TYR HB3 H 3.12 0.02 2 779 . 122 TYR HD1 H 7.24 0.02 1 780 . 122 TYR HD2 H 7.24 0.02 1 781 . 122 TYR HE1 H 6.86 0.02 1 782 . 122 TYR HE2 H 6.86 0.02 1 783 . 122 TYR N N 126.56 0.05 1 784 . 123 ASN H H 12.06 0.02 1 785 . 123 ASN HA H 4.23 0.02 1 786 . 123 ASN HB2 H 2.90 0.02 2 787 . 123 ASN HB3 H 2.08 0.02 2 788 . 123 ASN HD21 H 7.15 0.02 2 789 . 123 ASN HD22 H 6.47 0.02 2 790 . 123 ASN N N 135.85 0.05 1 791 . 123 ASN ND2 N 110.95 0.05 1 792 . 124 ASN H H 9.40 0.02 1 793 . 124 ASN HA H 4.11 0.02 1 794 . 124 ASN HB2 H 3.10 0.02 2 795 . 124 ASN HB3 H 2.62 0.02 2 796 . 124 ASN N N 110.44 0.05 1 797 . 125 HIS H H 7.97 0.02 1 798 . 125 HIS HA H 4.76 0.02 1 799 . 125 HIS HB2 H 3.20 0.02 2 800 . 125 HIS HB3 H 3.08 0.02 2 801 . 125 HIS HD2 H 6.31 0.02 1 802 . 125 HIS HE1 H 8.58 0.02 1 803 . 125 HIS N N 115.51 0.05 1 804 . 126 ASN H H 8.69 0.02 1 805 . 126 ASN HA H 5.23 0.02 1 806 . 126 ASN HB2 H 2.53 0.02 2 807 . 126 ASN HB3 H 2.14 0.02 2 808 . 126 ASN HD22 H 8.34 0.02 1 809 . 126 ASN N N 121.98 0.05 1 810 . 126 ASN ND2 N 133.59 0.05 1 811 . 127 TYR H H 9.25 0.02 1 812 . 127 TYR HA H 4.36 0.02 1 813 . 127 TYR HB2 H 2.59 0.02 2 814 . 127 TYR HB3 H 1.40 0.02 2 815 . 127 TYR HD1 H 7.25 0.02 1 816 . 127 TYR HD2 H 7.25 0.02 1 817 . 127 TYR HE1 H 7.19 0.02 1 818 . 127 TYR HE2 H 7.19 0.02 1 819 . 127 TYR N N 124.40 0.05 1 820 . 128 THR H H 8.60 0.02 1 821 . 128 THR HA H 4.20 0.02 1 822 . 128 THR HB H 4.36 0.02 1 823 . 128 THR HG2 H 0.99 0.02 1 824 . 128 THR N N 109.90 0.05 1 825 . 129 ASP H H 7.62 0.02 1 826 . 129 ASP HA H 3.96 0.02 1 827 . 129 ASP HB2 H 2.58 0.02 2 828 . 129 ASP HB3 H 2.44 0.02 2 829 . 129 ASP N N 117.96 0.05 1 830 . 130 CYS H H 9.19 0.02 1 831 . 130 CYS HA H 4.70 0.02 1 832 . 130 CYS HB2 H 3.64 0.02 2 833 . 130 CYS HB3 H 2.72 0.02 2 834 . 130 CYS N N 115.98 0.05 1 835 . 131 THR H H 8.94 0.02 1 836 . 131 THR HA H 4.89 0.02 1 837 . 131 THR HB H 3.87 0.02 1 838 . 131 THR HG2 H 0.07 0.02 1 839 . 131 THR N N 116.45 0.05 1 840 . 132 SER H H 8.76 0.02 1 841 . 132 SER HA H 5.23 0.02 1 842 . 132 SER HB2 H 4.11 0.02 2 843 . 132 SER HB3 H 3.63 0.02 2 844 . 132 SER N N 119.54 0.05 1 845 . 133 GLU H H 8.73 0.02 1 846 . 133 GLU HA H 4.22 0.02 1 847 . 133 GLU HB2 H 2.27 0.02 2 848 . 133 GLU HB3 H 2.19 0.02 2 849 . 133 GLU HG2 H 2.61 0.02 1 850 . 133 GLU HG3 H 2.61 0.02 1 851 . 133 GLU N N 124.75 0.05 1 852 . 134 GLY H H 8.91 0.02 1 853 . 134 GLY HA2 H 4.44 0.02 2 854 . 134 GLY HA3 H 3.80 0.02 2 855 . 134 GLY N N 109.49 0.05 1 856 . 135 ARG H H 7.87 0.02 1 857 . 135 ARG HA H 4.65 0.02 1 858 . 135 ARG HB2 H 2.18 0.02 2 859 . 135 ARG HB3 H 2.04 0.02 2 860 . 135 ARG HG2 H 1.58 0.02 2 861 . 135 ARG HG3 H 1.27 0.02 2 862 . 135 ARG HD2 H 3.36 0.02 2 863 . 135 ARG HD3 H 2.91 0.02 2 864 . 135 ARG N N 116.97 0.05 1 865 . 136 ARG H H 9.02 0.02 1 866 . 136 ARG HA H 4.53 0.02 1 867 . 136 ARG HB2 H 2.01 0.02 2 868 . 136 ARG HB3 H 1.73 0.02 2 869 . 136 ARG HG2 H 1.66 0.02 1 870 . 136 ARG HG3 H 1.66 0.02 1 871 . 136 ARG HD2 H 3.18 0.02 1 872 . 136 ARG HD3 H 3.18 0.02 1 873 . 136 ARG N N 121.41 0.05 1 874 . 137 ASP H H 7.78 0.02 1 875 . 137 ASP HA H 4.57 0.02 1 876 . 137 ASP HB2 H 3.07 0.02 2 877 . 137 ASP HB3 H 2.59 0.02 2 878 . 137 ASP N N 116.83 0.05 1 879 . 138 ASN H H 8.30 0.02 1 880 . 138 ASN HA H 4.53 0.02 1 881 . 138 ASN HB2 H 3.06 0.02 2 882 . 138 ASN HB3 H 2.89 0.02 2 883 . 138 ASN N N 112.64 0.05 1 884 . 139 MET H H 7.88 0.02 1 885 . 139 MET HA H 4.46 0.02 1 886 . 139 MET HB2 H 2.05 0.02 2 887 . 139 MET HB3 H 1.90 0.02 2 888 . 139 MET HG2 H 2.40 0.02 2 889 . 139 MET HG3 H 2.29 0.02 2 890 . 139 MET HE H 1.68 0.02 1 891 . 139 MET N N 118.91 0.05 1 892 . 140 LYS H H 8.23 0.02 1 893 . 140 LYS HA H 4.66 0.02 1 894 . 140 LYS HB2 H 2.01 0.02 2 895 . 140 LYS HB3 H 1.68 0.02 2 896 . 140 LYS HG2 H 1.45 0.02 2 897 . 140 LYS HG3 H 1.31 0.02 2 898 . 140 LYS HD2 H 1.55 0.02 1 899 . 140 LYS HD3 H 1.55 0.02 1 900 . 140 LYS HE2 H 2.98 0.02 1 901 . 140 LYS HE3 H 2.98 0.02 1 902 . 140 LYS N N 119.75 0.05 1 903 . 141 TRP H H 9.79 0.02 1 904 . 141 TRP HA H 5.57 0.02 1 905 . 141 TRP HB2 H 3.26 0.02 2 906 . 141 TRP HB3 H 2.85 0.02 2 907 . 141 TRP HD1 H 7.42 0.02 1 908 . 141 TRP HE1 H 9.95 0.02 1 909 . 141 TRP HE3 H 6.64 0.02 1 910 . 141 TRP HZ2 H 6.20 0.02 1 911 . 141 TRP HZ3 H 5.16 0.02 1 912 . 141 TRP HH2 H 5.26 0.02 1 913 . 141 TRP N N 122.68 0.05 1 914 . 141 TRP NE1 N 129.04 0.05 1 915 . 142 CYS H H 8.86 0.02 1 916 . 142 CYS HA H 4.19 0.02 1 917 . 142 CYS HB2 H 3.07 0.02 2 918 . 142 CYS HB3 H 2.99 0.02 2 919 . 142 CYS N N 110.41 0.05 1 920 . 143 GLY H H 3.64 0.02 1 921 . 143 GLY HA2 H 4.71 0.02 2 922 . 143 GLY HA3 H 3.15 0.02 2 923 . 143 GLY N N 104.42 0.05 1 924 . 144 THR H H 8.12 0.02 1 925 . 144 THR HA H 4.45 0.02 1 926 . 144 THR HB H 4.45 0.02 1 927 . 144 THR HG2 H 0.89 0.02 1 928 . 144 THR N N 110.23 0.05 1 929 . 145 THR H H 7.80 0.02 1 930 . 145 THR HA H 4.19 0.02 1 931 . 145 THR HB H 4.37 0.02 1 932 . 145 THR HG2 H 1.00 0.02 1 933 . 145 THR N N 110.54 0.05 1 934 . 146 GLN H H 8.08 0.02 1 935 . 146 GLN HA H 4.18 0.02 1 936 . 146 GLN HB2 H 1.89 0.02 2 937 . 146 GLN HB3 H 1.78 0.02 2 938 . 146 GLN HG2 H 2.44 0.02 2 939 . 146 GLN HG3 H 2.37 0.02 2 940 . 146 GLN N N 112.83 0.05 1 941 . 147 ASN H H 8.19 0.02 1 942 . 147 ASN HA H 5.23 0.02 1 943 . 147 ASN HB2 H 3.27 0.02 2 944 . 147 ASN HB3 H 2.56 0.02 2 945 . 147 ASN N N 117.95 0.05 1 946 . 148 TYR H H 8.50 0.02 1 947 . 148 TYR HA H 5.33 0.02 1 948 . 148 TYR HB2 H 3.86 0.02 2 949 . 148 TYR HB3 H 3.27 0.02 2 950 . 148 TYR HD1 H 7.41 0.02 1 951 . 148 TYR HD2 H 7.41 0.02 1 952 . 148 TYR HE1 H 6.45 0.02 1 953 . 148 TYR HE2 H 6.45 0.02 1 954 . 148 TYR N N 126.25 0.05 1 955 . 149 ASP H H 8.03 0.02 1 956 . 149 ASP HA H 4.34 0.02 1 957 . 149 ASP HB2 H 3.06 0.02 2 958 . 149 ASP HB3 H 2.70 0.02 2 959 . 149 ASP N N 122.44 0.05 1 960 . 150 ALA H H 7.48 0.02 1 961 . 150 ALA HA H 4.26 0.02 1 962 . 150 ALA HB H 1.29 0.02 1 963 . 150 ALA N N 118.10 0.05 1 964 . 151 ASP H H 8.32 0.02 1 965 . 151 ASP HA H 4.46 0.02 1 966 . 151 ASP HB2 H 2.87 0.02 2 967 . 151 ASP HB3 H 2.51 0.02 2 968 . 151 ASP N N 116.54 0.05 1 969 . 152 GLN H H 9.23 0.02 1 970 . 152 GLN HA H 2.87 0.02 1 971 . 152 GLN HB2 H 2.11 0.02 2 972 . 152 GLN HB3 H 2.01 0.02 2 973 . 152 GLN HG2 H 1.83 0.02 1 974 . 152 GLN HG3 H 1.83 0.02 1 975 . 152 GLN HE21 H 7.13 0.02 2 976 . 152 GLN HE22 H 6.56 0.02 2 977 . 152 GLN N N 114.30 0.05 1 978 . 152 GLN NE2 N 114.19 0.05 1 979 . 153 LYS H H 7.98 0.02 1 980 . 153 LYS HA H 5.18 0.02 1 981 . 153 LYS HB2 H 1.88 0.02 1 982 . 153 LYS HB3 H 1.88 0.02 1 983 . 153 LYS HG2 H 1.23 0.02 1 984 . 153 LYS HG3 H 1.23 0.02 1 985 . 153 LYS HD2 H 1.53 0.02 2 986 . 153 LYS HD3 H 1.40 0.02 2 987 . 153 LYS HE2 H 2.86 0.02 1 988 . 153 LYS HE3 H 2.86 0.02 1 989 . 153 LYS N N 116.98 0.05 1 990 . 154 PHE H H 9.91 0.02 1 991 . 154 PHE HA H 5.70 0.02 1 992 . 154 PHE HB2 H 3.07 0.02 2 993 . 154 PHE HB3 H 2.99 0.02 2 994 . 154 PHE HD1 H 6.70 0.02 1 995 . 154 PHE HD2 H 6.70 0.02 1 996 . 154 PHE HE1 H 6.79 0.02 1 997 . 154 PHE HE2 H 6.79 0.02 1 998 . 154 PHE HZ H 7.14 0.02 1 999 . 154 PHE N N 123.67 0.05 1 1000 . 155 GLY H H 8.33 0.02 1 1001 . 155 GLY HA2 H 3.72 0.02 2 1002 . 155 GLY HA3 H 3.43 0.02 2 1003 . 155 GLY N N 106.04 0.05 1 1004 . 156 PHE H H 8.67 0.02 1 1005 . 156 PHE HA H 5.20 0.02 1 1006 . 156 PHE HB2 H 3.35 0.02 2 1007 . 156 PHE HB3 H 3.09 0.02 2 1008 . 156 PHE HD1 H 7.50 0.02 1 1009 . 156 PHE HD2 H 7.50 0.02 1 1010 . 156 PHE HE1 H 7.32 0.02 1 1011 . 156 PHE HE2 H 7.32 0.02 1 1012 . 156 PHE HZ H 7.40 0.02 1 1013 . 156 PHE N N 116.60 0.05 1 1014 . 157 CYS H H 8.79 0.02 1 1015 . 157 CYS HA H 4.68 0.02 1 1016 . 157 CYS HB2 H 3.27 0.02 2 1017 . 157 CYS HB3 H 3.13 0.02 2 1018 . 157 CYS N N 120.34 0.05 1 1019 . 158 PRO HA H 4.44 0.02 1 1020 . 158 PRO HB2 H 2.31 0.02 2 1021 . 158 PRO HB3 H 1.98 0.02 2 1022 . 158 PRO HG2 H 2.19 0.02 2 1023 . 158 PRO HG3 H 2.11 0.02 2 1024 . 158 PRO HD2 H 3.92 0.02 2 1025 . 158 PRO HD3 H 3.58 0.02 2 1026 . 159 MET H H 8.54 0.02 1 1027 . 159 MET HA H 4.53 0.02 1 1028 . 159 MET HB2 H 2.19 0.02 2 1029 . 159 MET HB3 H 1.99 0.02 2 1030 . 159 MET HG2 H 2.68 0.02 2 1031 . 159 MET HG3 H 2.60 0.02 2 1032 . 159 MET HE H 2.16 0.02 1 1033 . 159 MET N N 121.39 0.05 1 1034 . 160 ALA H H 8.01 0.02 1 1035 . 160 ALA HA H 4.17 0.02 1 1036 . 160 ALA HB H 1.35 0.02 1 1037 . 160 ALA N N 129.67 0.05 1 stop_ save_