data_16480 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR solution structure of double module LA45 of LDLR ; _BMRB_accession_number 16480 _BMRB_flat_file_name bmr16480.str _Entry_type new _Submission_date 2009-09-07 _Accession_date 2009-09-07 _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 Guttman Miklos . . 2 Komives Elizabeth A. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 T1_relaxation 1 T2_relaxation 1 heteronucl_NOE 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 501 "13C chemical shifts" 352 "15N chemical shifts" 92 "T1 relaxation values" 72 "T2 relaxation values" 71 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-28 update BMRB 'edit entity/assembly name' 2009-11-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structure and dynamics of the forth and fifth ligand binding module pair from LDLR: more than just beads on a string' _Citation_status 'in preparation' _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 Guttman Miklos . . 2 Komives Elizabeth A. . stop_ _Journal_abbreviation 'Not known' _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 LDLR 'Ligand binding module' stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name LDLR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'double module LA45' $entity_1 'CALCIUM ION_1' $CA 'CALCIUM ION_2' $CA 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_entity_1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'double module LA45' _Molecular_mass 10169.073 _Mol_thiol_state 'all disulfide bound' _Details 'Numbered according to the mature form of human LDLR' ############################## # Polymer residue sequence # ############################## _Residue_count 94 _Mol_residue_sequence ; GSPVLTCGPASFQCNSSTCI PQLWACDNDPDCEDGSDEWP QRCRGLYVFQGDSSPCSAFE FHCLSGECIHSSWRCDGGPD CKDKSDEENCAVAT ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 121 GLY 2 122 SER 3 123 PRO 4 124 VAL 5 125 LEU 6 126 THR 7 127 CYS 8 128 GLY 9 129 PRO 10 130 ALA 11 131 SER 12 132 PHE 13 133 GLN 14 134 CYS 15 135 ASN 16 136 SER 17 137 SER 18 138 THR 19 139 CYS 20 140 ILE 21 141 PRO 22 142 GLN 23 143 LEU 24 144 TRP 25 145 ALA 26 146 CYS 27 147 ASP 28 148 ASN 29 149 ASP 30 150 PRO 31 151 ASP 32 152 CYS 33 153 GLU 34 154 ASP 35 155 GLY 36 156 SER 37 157 ASP 38 158 GLU 39 159 TRP 40 160 PRO 41 161 GLN 42 162 ARG 43 163 CYS 44 164 ARG 45 165 GLY 46 166 LEU 47 167 TYR 48 168 VAL 49 169 PHE 50 170 GLN 51 171 GLY 52 172 ASP 53 173 SER 54 174 SER 55 175 PRO 56 176 CYS 57 177 SER 58 178 ALA 59 179 PHE 60 180 GLU 61 181 PHE 62 182 HIS 63 183 CYS 64 184 LEU 65 185 SER 66 186 GLY 67 187 GLU 68 188 CYS 69 189 ILE 70 190 HIS 71 191 SER 72 192 SER 73 193 TRP 74 194 ARG 75 195 CYS 76 196 ASP 77 197 GLY 78 198 GLY 79 199 PRO 80 200 ASP 81 201 CYS 82 202 LYS 83 203 ASP 84 204 LYS 85 205 SER 86 206 ASP 87 207 GLU 88 208 GLU 89 209 ASN 90 210 CYS 91 211 ALA 92 212 VAL 93 213 ALA 94 214 THR stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-23 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 2LGP "Solution Structure Of La45 From Ldlr" 100.00 94 100.00 100.00 3.54e-60 stop_ save_ ############# # Ligands # ############# save_CA _Saveframe_category ligand _Mol_type non-polymer _Name_common "CA (CALCIUM ION)" _BMRB_code . _PDB_code CA _Molecular_mass 40.078 _Mol_charge 2 _Mol_paramagnetic no _Mol_aromatic no _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Tue Jun 9 13:21:54 2009 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CA CA CA . 2 . ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide 'double module LA45' 7 CYS SG 'double module LA45' 19 CYS SG single disulfide 'double module LA45' 14 CYS SG 'double module LA45' 32 CYS SG single disulfide 'double module LA45' 26 CYS SG 'double module LA45' 43 CYS SG single disulfide 'double module LA45' 56 CYS SG 'double module LA45' 68 CYS SG single disulfide 'double module LA45' 63 CYS SG 'double module LA45' 81 CYS SG single disulfide 'double module LA45' 75 CYS SG 'double module LA45' 90 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity_1 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 $entity_1 'recombinant technology' . . . BL21 pMMHB $CA 'obtained from a vendor' . . . . . 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 $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' HEPES 20 mM '[U-99% 2H]' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' $CA 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-99% 13C; U-99% 15N]' HEPES 20 mM '[U-99% 2H]' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' $CA 10 mM 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity_1 0.8 mM '[U-99% 15N]' HEPES 20 mM '[U-99% 2H]' 'sodium chloride' 150 mM 'natural abundance' 'sodium azide' 3 mM 'natural abundance' $CA 10 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA _Version 2.7 loop_ _Vendor _Address _Electronic_address Boucher . . stop_ loop_ _Task processing stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' 'peak picking' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 2.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'data analysis' refinement stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details 'with Cryoprobe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_HCCH-COSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-COSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units temperature 307 . K pH 7.45 . pH pressure 1 . atm 'ionic strength' 0.15 . M stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_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 external direct . . . 1.0 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS N 15 'methyl protons' ppm 0.00 na 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_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D 1H-13C NOESY' '3D HCCH-COSY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $reference_1 _Mol_system_component_name 'double module LA45' _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 1 121 1 GLY HA2 H 3.717 0.004 2 2 121 1 GLY HA3 H 3.717 0.004 2 3 121 1 GLY CA C 44.012 0.036 1 4 122 2 SER HA H 4.867 0.001 1 5 122 2 SER HB2 H 3.941 0.002 2 6 122 2 SER HB3 H 3.877 0.001 2 7 122 2 SER CA C 56.594 0.007 1 8 122 2 SER CB C 63.473 0.015 1 9 123 3 PRO HA H 4.535 0.001 1 10 123 3 PRO HB2 H 2.329 0.000 2 11 123 3 PRO HB3 H 1.933 0.000 2 12 123 3 PRO HD2 H 3.895 0.001 2 13 123 3 PRO HD3 H 3.789 0.002 2 14 123 3 PRO HG2 H 2.082 0.000 2 15 123 3 PRO HG3 H 2.082 0.000 2 16 123 3 PRO C C 176.666 0.000 1 17 123 3 PRO CA C 63.420 0.014 1 18 123 3 PRO CB C 32.138 0.035 1 19 123 3 PRO CD C 50.878 0.011 1 20 123 3 PRO CG C 27.412 0.022 1 21 124 4 VAL H H 8.203 0.002 1 22 124 4 VAL HA H 4.112 0.000 1 23 124 4 VAL HB H 2.067 0.001 1 24 124 4 VAL HG1 H 0.985 0.000 2 25 124 4 VAL HG2 H 0.960 0.000 2 26 124 4 VAL C C 176.060 0.000 1 27 124 4 VAL CA C 62.521 0.099 1 28 124 4 VAL CB C 32.699 0.027 1 29 124 4 VAL CG1 C 20.759 0.034 2 30 124 4 VAL CG2 C 21.340 0.016 2 31 124 4 VAL N N 119.840 0.010 1 32 125 5 LEU H H 8.338 0.004 1 33 125 5 LEU HA H 4.524 0.000 1 34 125 5 LEU HB2 H 1.661 0.000 2 35 125 5 LEU HB3 H 1.661 0.000 2 36 125 5 LEU HD1 H 0.880 0.000 2 37 125 5 LEU HD2 H 0.958 0.000 2 38 125 5 LEU HG H 1.637 0.001 1 39 125 5 LEU C C 177.089 0.000 1 40 125 5 LEU CA C 54.989 0.062 1 41 125 5 LEU CB C 42.303 0.036 1 42 125 5 LEU CD1 C 23.686 0.026 2 43 125 5 LEU CD2 C 25.091 0.027 2 44 125 5 LEU CG C 27.136 0.065 1 45 125 5 LEU N N 125.709 0.033 1 46 126 6 THR H H 8.093 0.003 1 47 126 6 THR HA H 4.438 0.002 1 48 126 6 THR HB H 4.201 0.001 1 49 126 6 THR HG2 H 1.208 0.001 1 50 126 6 THR CA C 61.588 0.090 1 51 126 6 THR CB C 70.272 0.037 1 52 126 6 THR CG2 C 21.564 0.111 1 53 126 6 THR N N 114.654 0.016 1 54 127 7 CYS H H 8.476 0.009 1 55 127 7 CYS HA H 4.769 0.000 1 56 127 7 CYS HB2 H 3.177 0.000 2 57 127 7 CYS HB3 H 2.796 0.000 2 58 127 7 CYS C C 175.219 0.000 1 59 127 7 CYS CA C 54.549 0.039 1 60 127 7 CYS CB C 40.635 0.061 1 61 127 7 CYS N N 120.081 0.036 1 62 128 8 GLY H H 8.359 0.011 1 63 128 8 GLY HA2 H 4.175 0.001 2 64 128 8 GLY HA3 H 4.126 0.002 2 65 128 8 GLY CA C 44.822 0.041 1 66 128 8 GLY N N 108.713 0.049 1 67 129 9 PRO HA H 4.413 0.002 1 68 129 9 PRO HB2 H 2.348 0.000 2 69 129 9 PRO HB3 H 1.960 0.000 2 70 129 9 PRO HD2 H 3.650 0.003 2 71 129 9 PRO HD3 H 3.650 0.003 2 72 129 9 PRO HG2 H 2.059 0.000 2 73 129 9 PRO HG3 H 2.059 0.000 2 74 129 9 PRO CA C 64.208 0.040 1 75 129 9 PRO CB C 32.007 0.074 1 76 129 9 PRO CD C 49.803 0.011 1 77 129 9 PRO CG C 27.282 0.000 1 78 130 10 ALA H H 8.620 0.013 1 79 130 10 ALA HA H 4.433 0.003 1 80 130 10 ALA HB H 1.443 0.001 1 81 130 10 ALA C C 177.125 0.000 1 82 130 10 ALA CA C 52.091 0.113 1 83 130 10 ALA CB C 17.948 0.042 1 84 130 10 ALA N N 120.913 0.035 1 85 131 11 SER H H 7.815 0.003 1 86 131 11 SER HA H 5.099 0.002 1 87 131 11 SER HB2 H 3.669 0.000 2 88 131 11 SER HB3 H 3.669 0.000 2 89 131 11 SER C C 172.122 0.000 1 90 131 11 SER CA C 58.223 0.069 1 91 131 11 SER CB C 66.114 0.026 1 92 131 11 SER N N 113.945 0.035 1 93 132 12 PHE H H 9.571 0.004 1 94 132 12 PHE HA H 4.582 0.003 1 95 132 12 PHE HB2 H 2.795 0.000 2 96 132 12 PHE HB3 H 2.795 0.000 2 97 132 12 PHE HD1 H 7.075 0.002 3 98 132 12 PHE HD2 H 7.075 0.002 3 99 132 12 PHE HE1 H 7.191 0.000 3 100 132 12 PHE HE2 H 7.191 0.000 3 101 132 12 PHE HZ H 7.163 0.035 1 102 132 12 PHE C C 172.915 0.000 1 103 132 12 PHE CA C 56.769 0.050 1 104 132 12 PHE CB C 41.700 0.049 1 105 132 12 PHE CD1 C 132.035 0.083 3 106 132 12 PHE CE1 C 131.158 0.324 3 107 132 12 PHE CZ C 130.429 0.509 1 108 132 12 PHE N N 124.847 0.019 1 109 133 13 GLN H H 8.152 0.002 1 110 133 13 GLN HA H 4.746 0.000 1 111 133 13 GLN HB2 H 1.880 0.000 2 112 133 13 GLN HB3 H 1.556 0.000 2 113 133 13 GLN HE21 H 7.451 0.003 2 114 133 13 GLN HE22 H 6.784 0.006 2 115 133 13 GLN HG2 H 2.339 0.000 2 116 133 13 GLN HG3 H 2.080 0.000 2 117 133 13 GLN C C 174.810 0.000 1 118 133 13 GLN CA C 54.919 0.083 1 119 133 13 GLN CB C 29.470 0.042 1 120 133 13 GLN CG C 33.769 0.044 1 121 133 13 GLN N N 127.452 0.041 1 122 133 13 GLN NE2 N 111.436 0.056 1 123 134 14 CYS H H 9.099 0.005 1 124 134 14 CYS HA H 4.398 0.000 1 125 134 14 CYS HB2 H 3.312 0.002 2 126 134 14 CYS HB3 H 3.116 0.000 2 127 134 14 CYS C C 176.071 0.000 1 128 134 14 CYS CA C 55.264 0.097 1 129 134 14 CYS CB C 40.264 0.053 1 130 134 14 CYS N N 127.042 0.029 1 131 135 15 ASN H H 9.593 0.006 1 132 135 15 ASN HA H 4.329 0.000 1 133 135 15 ASN HB2 H 2.976 0.000 2 134 135 15 ASN HB3 H 2.702 0.002 2 135 135 15 ASN HD21 H 8.158 0.007 2 136 135 15 ASN HD22 H 7.119 0.006 2 137 135 15 ASN C C 176.386 0.000 1 138 135 15 ASN CA C 57.342 0.040 1 139 135 15 ASN CB C 38.034 0.047 1 140 135 15 ASN N N 125.659 0.032 1 141 135 15 ASN ND2 N 114.263 0.027 1 142 136 16 SER H H 7.946 0.012 1 143 136 16 SER HA H 4.315 0.002 1 144 136 16 SER HB2 H 4.158 0.003 2 145 136 16 SER HB3 H 3.852 0.000 2 146 136 16 SER C C 174.948 0.000 1 147 136 16 SER CA C 59.447 0.056 1 148 136 16 SER CB C 63.758 0.056 1 149 136 16 SER N N 112.239 0.051 1 150 137 17 SER H H 8.027 0.003 1 151 137 17 SER HA H 4.086 0.000 1 152 137 17 SER HB2 H 4.285 0.000 2 153 137 17 SER HB3 H 4.285 0.000 2 154 137 17 SER C C 173.948 0.000 1 155 137 17 SER CA C 62.403 0.023 1 156 137 17 SER CB C 62.541 0.044 1 157 137 17 SER N N 113.717 0.019 1 158 138 18 THR H H 7.441 0.002 1 159 138 18 THR HA H 4.259 0.000 1 160 138 18 THR HB H 4.179 0.003 1 161 138 18 THR HG2 H 1.299 0.001 1 162 138 18 THR C C 172.584 0.000 1 163 138 18 THR CA C 63.093 0.043 1 164 138 18 THR CB C 69.747 0.030 1 165 138 18 THR CG2 C 22.755 0.030 1 166 138 18 THR N N 116.536 0.018 1 167 139 19 CYS H H 8.673 0.002 1 168 139 19 CYS HA H 5.534 0.003 1 169 139 19 CYS HB2 H 3.109 0.002 2 170 139 19 CYS HB3 H 2.838 0.004 2 171 139 19 CYS C C 174.446 0.000 1 172 139 19 CYS CA C 54.529 0.045 1 173 139 19 CYS CB C 44.013 0.054 1 174 139 19 CYS N N 120.841 0.034 1 175 140 20 ILE H H 9.013 0.005 1 176 140 20 ILE HA H 4.816 0.000 1 177 140 20 ILE HB H 1.971 0.001 1 178 140 20 ILE HD1 H 0.904 0.001 1 179 140 20 ILE HG12 H 1.563 0.000 2 180 140 20 ILE HG13 H 1.285 0.000 2 181 140 20 ILE HG2 H 0.985 0.001 1 182 140 20 ILE CA C 58.778 0.059 1 183 140 20 ILE CB C 40.261 0.078 1 184 140 20 ILE CD1 C 15.986 0.021 1 185 140 20 ILE CG1 C 25.678 0.031 1 186 140 20 ILE CG2 C 17.421 0.110 1 187 140 20 ILE N N 116.453 0.044 1 188 141 21 PRO HA H 4.248 0.002 1 189 141 21 PRO HB2 H 2.041 0.000 2 190 141 21 PRO HB3 H 0.716 0.001 2 191 141 21 PRO HD2 H 3.099 0.002 2 192 141 21 PRO HD3 H 2.040 0.003 2 193 141 21 PRO HG2 H 1.311 0.002 2 194 141 21 PRO HG3 H 0.602 0.002 2 195 141 21 PRO C C 177.852 0.000 1 196 141 21 PRO CA C 63.556 0.055 1 197 141 21 PRO CB C 31.531 0.022 1 198 141 21 PRO CD C 49.682 0.032 1 199 141 21 PRO CG C 27.692 0.023 1 200 142 22 GLN H H 8.412 0.003 1 201 142 22 GLN HA H 3.900 0.002 1 202 142 22 GLN HB2 H 1.962 0.001 2 203 142 22 GLN HB3 H 1.817 0.000 2 204 142 22 GLN HE21 H 7.374 0.002 2 205 142 22 GLN HE22 H 6.762 0.003 2 206 142 22 GLN HG2 H 2.375 0.000 2 207 142 22 GLN HG3 H 2.306 0.002 2 208 142 22 GLN C C 178.178 0.000 1 209 142 22 GLN CA C 59.377 0.043 1 210 142 22 GLN CB C 27.604 0.056 1 211 142 22 GLN CG C 33.222 0.085 1 212 142 22 GLN N N 123.773 0.013 1 213 142 22 GLN NE2 N 109.630 0.019 1 214 143 23 LEU H H 8.058 0.002 1 215 143 23 LEU HA H 4.264 0.001 1 216 143 23 LEU HB2 H 1.667 0.000 2 217 143 23 LEU HB3 H 1.667 0.000 2 218 143 23 LEU HD1 H 0.999 0.002 2 219 143 23 LEU HD2 H 1.036 0.000 2 220 143 23 LEU HG H 1.815 0.001 1 221 143 23 LEU C C 177.239 0.000 1 222 143 23 LEU CA C 56.770 0.070 1 223 143 23 LEU CB C 42.143 0.039 1 224 143 23 LEU CD1 C 23.981 0.063 2 225 143 23 LEU CD2 C 24.669 0.013 2 226 143 23 LEU CG C 27.348 0.099 1 227 143 23 LEU N N 116.525 0.029 1 228 144 24 TRP H H 7.789 0.004 1 229 144 24 TRP HA H 4.999 0.005 1 230 144 24 TRP HB2 H 3.802 0.001 2 231 144 24 TRP HB3 H 3.160 0.001 2 232 144 24 TRP HD1 H 6.793 0.003 1 233 144 24 TRP HE1 H 10.116 0.006 1 234 144 24 TRP HE3 H 7.314 0.005 1 235 144 24 TRP HH2 H 7.312 0.000 1 236 144 24 TRP HZ2 H 7.513 0.006 1 237 144 24 TRP HZ3 H 7.253 0.003 1 238 144 24 TRP C C 177.129 0.000 1 239 144 24 TRP CA C 54.584 0.103 1 240 144 24 TRP CB C 28.980 0.061 1 241 144 24 TRP CD1 C 123.358 0.115 1 242 144 24 TRP CE3 C 121.295 0.050 1 243 144 24 TRP CH2 C 125.174 0.028 1 244 144 24 TRP CZ2 C 114.759 0.032 1 245 144 24 TRP CZ3 C 121.416 0.053 1 246 144 24 TRP N N 115.891 0.026 1 247 144 24 TRP NE1 N 126.459 0.047 1 248 145 25 ALA H H 8.071 0.005 1 249 145 25 ALA HA H 3.993 0.002 1 250 145 25 ALA HB H 0.900 0.001 1 251 145 25 ALA C C 175.324 0.000 1 252 145 25 ALA CA C 52.883 0.042 1 253 145 25 ALA CB C 18.058 0.020 1 254 145 25 ALA N N 127.058 0.024 1 255 146 26 CYS H H 8.993 0.003 1 256 146 26 CYS HA H 4.738 0.000 1 257 146 26 CYS HB2 H 3.160 0.001 2 258 146 26 CYS HB3 H 3.072 0.000 2 259 146 26 CYS C C 175.481 0.000 1 260 146 26 CYS CA C 55.553 0.036 1 261 146 26 CYS CB C 37.011 0.046 1 262 146 26 CYS N N 120.401 0.019 1 263 147 27 ASP H H 9.837 0.004 1 264 147 27 ASP HB2 H 3.056 0.000 2 265 147 27 ASP HB3 H 2.377 0.002 2 266 147 27 ASP C C 177.239 0.000 1 267 147 27 ASP CA C 52.441 0.057 1 268 147 27 ASP CB C 41.253 0.045 1 269 147 27 ASP N N 122.041 0.022 1 270 148 28 ASN H H 9.584 0.005 1 271 148 28 ASN HA H 4.141 0.002 1 272 148 28 ASN HB2 H 3.067 0.001 2 273 148 28 ASN HB3 H 3.067 0.001 2 274 148 28 ASN HD21 H 7.510 0.002 2 275 148 28 ASN HD22 H 6.817 0.003 2 276 148 28 ASN C C 174.024 0.000 1 277 148 28 ASN CA C 55.534 0.029 1 278 148 28 ASN CB C 37.704 0.025 1 279 148 28 ASN N N 114.742 0.024 1 280 148 28 ASN ND2 N 112.304 0.003 1 281 149 29 ASP H H 7.368 0.003 1 282 149 29 ASP HA H 5.187 0.003 1 283 149 29 ASP HB2 H 2.713 0.002 2 284 149 29 ASP HB3 H 2.444 0.002 2 285 149 29 ASP CA C 51.220 0.133 1 286 149 29 ASP CB C 42.884 0.030 1 287 149 29 ASP N N 117.271 0.020 1 288 150 30 PRO HA H 4.562 0.003 1 289 150 30 PRO HB2 H 2.229 0.001 2 290 150 30 PRO HB3 H 2.107 0.003 2 291 150 30 PRO HD2 H 3.967 0.003 2 292 150 30 PRO HD3 H 3.823 0.000 2 293 150 30 PRO HG2 H 2.397 0.003 2 294 150 30 PRO HG3 H 2.114 0.000 2 295 150 30 PRO C C 174.762 0.000 1 296 150 30 PRO CA C 63.866 0.040 1 297 150 30 PRO CB C 31.256 0.045 1 298 150 30 PRO CD C 50.620 0.042 1 299 150 30 PRO CG C 27.843 0.038 1 300 151 31 ASP H H 10.466 0.003 1 301 151 31 ASP HA H 4.894 0.000 1 302 151 31 ASP HB2 H 2.904 0.000 2 303 151 31 ASP HB3 H 2.757 0.000 2 304 151 31 ASP C C 177.993 0.000 1 305 151 31 ASP CA C 56.285 0.041 1 306 151 31 ASP CB C 45.226 0.029 1 307 151 31 ASP N N 128.588 0.029 1 308 152 32 CYS H H 8.629 0.002 1 309 152 32 CYS HA H 4.605 0.000 1 310 152 32 CYS HB2 H 3.558 0.002 2 311 152 32 CYS HB3 H 3.035 0.000 2 312 152 32 CYS CA C 56.027 0.059 1 313 152 32 CYS CB C 42.347 0.062 1 314 152 32 CYS N N 119.196 0.028 1 315 153 33 GLU HA H 4.197 0.001 1 316 153 33 GLU HB2 H 2.211 0.000 2 317 153 33 GLU HB3 H 2.171 0.000 2 318 153 33 GLU HG2 H 2.498 0.001 2 319 153 33 GLU HG3 H 2.435 0.000 2 320 153 33 GLU C C 176.414 0.000 1 321 153 33 GLU CA C 59.941 0.032 1 322 153 33 GLU CB C 28.648 0.106 1 323 153 33 GLU CG C 36.118 0.023 1 324 154 34 ASP H H 7.884 0.007 1 325 154 34 ASP HB2 H 3.375 0.002 2 326 154 34 ASP HB3 H 2.754 0.000 2 327 154 34 ASP C C 177.406 0.000 1 328 154 34 ASP CA C 52.587 0.060 1 329 154 34 ASP CB C 41.036 0.067 1 330 154 34 ASP N N 114.304 0.034 1 331 155 35 GLY H H 7.957 0.003 1 332 155 35 GLY HA2 H 4.298 0.002 2 333 155 35 GLY HA3 H 3.593 0.000 2 334 155 35 GLY C C 176.210 0.000 1 335 155 35 GLY CA C 46.059 0.070 1 336 155 35 GLY N N 105.497 0.023 1 337 156 36 SER H H 8.262 0.004 1 338 156 36 SER HA H 1.676 0.001 1 339 156 36 SER HB2 H 2.997 0.003 2 340 156 36 SER HB3 H 2.198 0.004 2 341 156 36 SER C C 174.424 0.000 1 342 156 36 SER CA C 61.078 0.048 1 343 156 36 SER CB C 61.196 0.020 1 344 156 36 SER N N 115.477 0.049 1 345 157 37 ASP H H 9.072 0.004 1 346 157 37 ASP HA H 4.223 0.002 1 347 157 37 ASP HB2 H 2.644 0.000 2 348 157 37 ASP HB3 H 2.197 0.003 2 349 157 37 ASP C C 173.652 0.000 1 350 157 37 ASP CA C 54.268 0.045 1 351 157 37 ASP CB C 40.196 0.049 1 352 157 37 ASP N N 114.793 0.025 1 353 158 38 GLU H H 7.656 0.003 1 354 158 38 GLU HA H 5.032 0.003 1 355 158 38 GLU HB2 H 2.579 0.000 2 356 158 38 GLU HB3 H 1.526 0.000 2 357 158 38 GLU HG2 H 1.923 0.006 2 358 158 38 GLU HG3 H 1.804 0.001 2 359 158 38 GLU C C 177.812 0.000 1 360 158 38 GLU CA C 53.301 0.137 1 361 158 38 GLU CB C 29.678 0.093 1 362 158 38 GLU CG C 34.949 0.076 1 363 158 38 GLU N N 112.918 0.033 1 364 159 39 TRP H H 7.261 0.003 1 365 159 39 TRP HA H 5.238 0.002 1 366 159 39 TRP HB2 H 3.541 0.002 2 367 159 39 TRP HB3 H 3.265 0.001 2 368 159 39 TRP HD1 H 7.122 0.002 1 369 159 39 TRP HE1 H 10.025 0.002 1 370 159 39 TRP HE3 H 7.544 0.002 1 371 159 39 TRP HH2 H 7.325 0.000 1 372 159 39 TRP HZ2 H 7.638 0.002 1 373 159 39 TRP HZ3 H 7.201 0.001 1 374 159 39 TRP CA C 53.360 0.098 1 375 159 39 TRP CB C 28.460 0.061 1 376 159 39 TRP CD1 C 125.264 0.040 1 377 159 39 TRP CE3 C 120.792 0.016 1 378 159 39 TRP CH2 C 124.959 0.008 1 379 159 39 TRP CZ2 C 115.215 0.038 1 380 159 39 TRP CZ3 C 122.224 0.035 1 381 159 39 TRP N N 123.040 0.024 1 382 159 39 TRP NE1 N 127.115 0.019 1 383 160 40 PRO HA H 4.341 0.001 1 384 160 40 PRO HB2 H 2.418 0.001 2 385 160 40 PRO HB3 H 2.038 0.000 2 386 160 40 PRO HD2 H 4.239 0.002 2 387 160 40 PRO HD3 H 3.971 0.003 2 388 160 40 PRO HG2 H 2.237 0.000 2 389 160 40 PRO HG3 H 2.171 0.000 2 390 160 40 PRO CA C 65.901 0.036 1 391 160 40 PRO CB C 32.021 0.054 1 392 160 40 PRO CD C 51.055 0.035 1 393 160 40 PRO CG C 27.809 0.000 1 394 161 41 GLN H H 9.206 0.002 1 395 161 41 GLN HA H 4.221 0.002 1 396 161 41 GLN HB2 H 2.211 0.000 2 397 161 41 GLN HB3 H 2.211 0.000 2 398 161 41 GLN HE21 H 7.677 0.003 2 399 161 41 GLN HE22 H 6.781 0.002 2 400 161 41 GLN HG2 H 2.612 0.001 2 401 161 41 GLN HG3 H 2.549 0.001 2 402 161 41 GLN C C 177.664 0.000 1 403 161 41 GLN CA C 58.885 0.032 1 404 161 41 GLN CB C 28.057 0.089 1 405 161 41 GLN CG C 33.959 0.039 1 406 161 41 GLN N N 113.861 0.027 1 407 161 41 GLN NE2 N 111.870 0.002 1 408 162 42 ARG H H 7.711 0.002 1 409 162 42 ARG HA H 4.692 0.000 1 410 162 42 ARG HB2 H 2.374 0.002 2 411 162 42 ARG HB3 H 2.306 0.000 2 412 162 42 ARG HD2 H 3.621 0.002 2 413 162 42 ARG HD3 H 3.433 0.001 2 414 162 42 ARG HG2 H 2.272 0.002 2 415 162 42 ARG HG3 H 1.819 0.000 2 416 162 42 ARG C C 177.752 0.000 1 417 162 42 ARG CA C 55.735 0.032 1 418 162 42 ARG CB C 30.142 0.050 1 419 162 42 ARG CD C 41.587 0.027 1 420 162 42 ARG CG C 26.755 0.052 1 421 162 42 ARG N N 115.684 0.020 1 422 163 43 CYS H H 7.864 0.003 1 423 163 43 CYS HA H 4.959 0.003 1 424 163 43 CYS HB2 H 3.103 0.000 2 425 163 43 CYS HB3 H 2.613 0.000 2 426 163 43 CYS C C 175.860 0.000 1 427 163 43 CYS CA C 55.665 0.035 1 428 163 43 CYS CB C 40.615 0.054 1 429 163 43 CYS N N 116.502 0.025 1 430 164 44 ARG H H 8.304 0.005 1 431 164 44 ARG HA H 4.367 0.001 1 432 164 44 ARG HB2 H 1.960 0.000 2 433 164 44 ARG HB3 H 1.960 0.000 2 434 164 44 ARG HD2 H 3.250 0.001 2 435 164 44 ARG HD3 H 3.250 0.001 2 436 164 44 ARG HG2 H 1.732 0.000 2 437 164 44 ARG HG3 H 1.732 0.000 2 438 164 44 ARG C C 177.131 0.000 1 439 164 44 ARG CA C 57.558 0.037 1 440 164 44 ARG CB C 30.254 0.044 1 441 164 44 ARG CD C 43.593 0.021 1 442 164 44 ARG CG C 27.216 0.019 1 443 164 44 ARG N N 120.090 0.026 1 444 165 45 GLY H H 8.405 0.009 1 445 165 45 GLY HA2 H 4.015 0.001 2 446 165 45 GLY HA3 H 4.015 0.001 2 447 165 45 GLY C C 174.182 0.000 1 448 165 45 GLY CA C 45.711 0.017 1 449 165 45 GLY N N 108.521 0.068 1 450 166 46 LEU H H 7.860 0.003 1 451 166 46 LEU HA H 4.375 0.000 1 452 166 46 LEU HB2 H 1.635 0.005 2 453 166 46 LEU HB3 H 1.529 0.006 2 454 166 46 LEU HD1 H 0.897 0.001 2 455 166 46 LEU HD2 H 0.972 0.000 2 456 166 46 LEU HG H 1.542 0.000 1 457 166 46 LEU C C 176.974 0.000 1 458 166 46 LEU CA C 55.592 0.015 1 459 166 46 LEU CB C 42.693 0.024 1 460 166 46 LEU CD1 C 23.927 0.043 2 461 166 46 LEU CD2 C 25.020 0.024 2 462 166 46 LEU CG C 27.143 0.038 1 463 166 46 LEU N N 120.523 0.027 1 464 167 47 TYR H H 8.066 0.002 1 465 167 47 TYR HA H 4.650 0.000 1 466 167 47 TYR HB2 H 3.079 0.003 2 467 167 47 TYR HB3 H 2.958 0.003 2 468 167 47 TYR HD1 H 7.154 0.002 3 469 167 47 TYR HD2 H 7.154 0.002 3 470 167 47 TYR HE1 H 6.863 0.000 3 471 167 47 TYR HE2 H 6.863 0.000 3 472 167 47 TYR C C 175.678 0.000 1 473 167 47 TYR CA C 57.924 0.022 1 474 167 47 TYR CB C 38.884 0.037 1 475 167 47 TYR CD1 C 133.319 0.024 3 476 167 47 TYR CE1 C 118.312 0.001 3 477 167 47 TYR N N 119.432 0.019 1 478 168 48 VAL H H 7.885 0.004 1 479 168 48 VAL HA H 4.104 0.000 1 480 168 48 VAL HB H 1.994 0.001 1 481 168 48 VAL HG1 H 0.900 0.001 2 482 168 48 VAL HG2 H 0.873 0.001 2 483 168 48 VAL C C 175.467 0.000 1 484 168 48 VAL CA C 62.242 0.099 1 485 168 48 VAL CB C 33.071 0.024 1 486 168 48 VAL CG1 C 20.668 0.040 2 487 168 48 VAL CG2 C 21.176 0.009 2 488 168 48 VAL N N 120.878 0.039 1 489 169 49 PHE H H 8.322 0.005 1 490 169 49 PHE HA H 4.653 0.000 1 491 169 49 PHE HB2 H 3.131 0.001 2 492 169 49 PHE HB3 H 3.131 0.001 2 493 169 49 PHE HD1 H 7.336 0.000 3 494 169 49 PHE HD2 H 7.336 0.000 3 495 169 49 PHE HE1 H 7.395 0.000 3 496 169 49 PHE HE2 H 7.395 0.000 3 497 169 49 PHE HZ H 7.349 0.002 1 498 169 49 PHE C C 175.673 0.000 1 499 169 49 PHE CA C 57.927 0.022 1 500 169 49 PHE CB C 39.670 0.029 1 501 169 49 PHE CD1 C 131.813 0.000 3 502 169 49 PHE CE1 C 131.797 0.000 3 503 169 49 PHE CZ C 129.966 0.010 1 504 169 49 PHE N N 123.634 0.041 1 505 170 50 GLN H H 8.341 0.006 1 506 170 50 GLN HA H 4.351 0.000 1 507 170 50 GLN HB2 H 2.131 0.001 2 508 170 50 GLN HB3 H 1.950 0.002 2 509 170 50 GLN HE21 H 7.472 0.014 2 510 170 50 GLN HE22 H 6.844 0.003 2 511 170 50 GLN HG2 H 2.334 0.000 2 512 170 50 GLN HG3 H 2.334 0.000 2 513 170 50 GLN CA C 55.803 0.031 1 514 170 50 GLN CB C 29.635 0.025 1 515 170 50 GLN CG C 33.829 0.045 1 516 170 50 GLN N N 122.644 0.012 1 517 170 50 GLN NE2 N 111.619 0.078 1 518 171 51 GLY HA2 H 3.932 0.001 2 519 171 51 GLY HA3 H 3.932 0.001 2 520 171 51 GLY C C 173.752 0.000 1 521 171 51 GLY CA C 45.491 0.018 1 522 172 52 ASP H H 8.296 0.003 1 523 172 52 ASP HA H 4.692 0.001 1 524 172 52 ASP HB2 H 2.750 0.000 2 525 172 52 ASP HB3 H 2.712 0.000 2 526 172 52 ASP CA C 54.488 0.039 1 527 172 52 ASP CB C 41.430 0.025 1 528 172 52 ASP N N 119.832 0.012 1 529 173 53 SER H H 8.259 0.007 1 530 173 53 SER HA H 4.497 0.001 1 531 173 53 SER HB2 H 3.905 0.002 2 532 173 53 SER HB3 H 3.905 0.002 2 533 173 53 SER C C 174.212 0.000 1 534 173 53 SER CA C 58.325 0.047 1 535 173 53 SER CB C 64.016 0.040 1 536 173 53 SER N N 115.061 0.017 1 537 174 54 SER H H 8.286 0.009 1 538 174 54 SER HA H 4.687 0.000 1 539 174 54 SER HB2 H 3.850 0.000 2 540 174 54 SER HB3 H 3.821 0.000 2 541 174 54 SER CA C 55.794 0.050 1 542 174 54 SER CB C 64.151 0.034 1 543 174 54 SER N N 117.668 0.043 1 544 175 55 PRO HA H 4.470 0.001 1 545 175 55 PRO HB2 H 2.091 0.000 2 546 175 55 PRO HB3 H 1.820 0.001 2 547 175 55 PRO HD2 H 3.607 0.003 2 548 175 55 PRO HD3 H 3.304 0.001 2 549 175 55 PRO HG2 H 1.858 0.000 2 550 175 55 PRO HG3 H 1.618 0.002 2 551 175 55 PRO C C 176.589 0.000 1 552 175 55 PRO CA C 63.407 0.017 1 553 175 55 PRO CB C 31.979 0.019 1 554 175 55 PRO CD C 50.239 0.018 1 555 175 55 PRO CG C 26.528 0.018 1 556 176 56 CYS H H 7.770 0.002 1 557 176 56 CYS HA H 4.882 0.002 1 558 176 56 CYS HB2 H 3.597 0.003 2 559 176 56 CYS HB3 H 2.375 0.001 2 560 176 56 CYS C C 174.965 0.000 1 561 176 56 CYS CA C 52.010 0.022 1 562 176 56 CYS CB C 37.944 0.012 1 563 176 56 CYS N N 116.860 0.023 1 564 177 57 SER H H 9.128 0.003 1 565 177 57 SER HA H 4.473 0.001 1 566 177 57 SER HB2 H 3.749 0.003 2 567 177 57 SER HB3 H 3.718 0.001 2 568 177 57 SER CA C 57.986 0.067 1 569 177 57 SER CB C 64.783 0.044 1 570 177 57 SER N N 118.231 0.017 1 571 178 58 ALA HA H 4.076 0.001 1 572 178 58 ALA HB H 1.201 0.001 1 573 178 58 ALA C C 177.722 0.000 1 574 178 58 ALA CA C 54.287 0.022 1 575 178 58 ALA CB C 18.460 0.024 1 576 179 59 PHE H H 7.445 0.002 1 577 179 59 PHE HA H 4.717 0.000 1 578 179 59 PHE HB2 H 3.260 0.002 2 579 179 59 PHE HB3 H 2.996 0.000 2 580 179 59 PHE HD1 H 7.230 0.000 3 581 179 59 PHE HD2 H 7.230 0.000 3 582 179 59 PHE HE1 H 7.457 0.000 3 583 179 59 PHE HE2 H 7.457 0.000 3 584 179 59 PHE HZ H 7.383 0.002 1 585 179 59 PHE C C 174.536 0.000 1 586 179 59 PHE CA C 56.358 0.011 1 587 179 59 PHE CB C 38.049 0.041 1 588 179 59 PHE CD1 C 131.990 0.007 3 589 179 59 PHE CE1 C 131.640 0.000 3 590 179 59 PHE CZ C 130.023 0.023 1 591 179 59 PHE N N 112.790 0.009 1 592 180 60 GLU H H 7.349 0.003 1 593 180 60 GLU HA H 4.824 0.000 1 594 180 60 GLU HB2 H 2.071 0.000 2 595 180 60 GLU HB3 H 1.738 0.001 2 596 180 60 GLU HG2 H 1.923 0.002 2 597 180 60 GLU HG3 H 1.844 0.001 2 598 180 60 GLU C C 175.084 0.000 1 599 180 60 GLU CA C 55.049 0.021 1 600 180 60 GLU CB C 34.044 0.024 1 601 180 60 GLU CG C 37.177 0.024 1 602 180 60 GLU N N 119.241 0.041 1 603 181 61 PHE H H 9.486 0.003 1 604 181 61 PHE HA H 4.732 0.000 1 605 181 61 PHE HB2 H 3.032 0.000 2 606 181 61 PHE HB3 H 2.686 0.000 2 607 181 61 PHE HD1 H 7.230 0.000 3 608 181 61 PHE HD2 H 7.230 0.000 3 609 181 61 PHE HE1 H 7.452 0.000 3 610 181 61 PHE HE2 H 7.452 0.000 3 611 181 61 PHE HZ H 7.198 0.002 1 612 181 61 PHE C C 172.462 0.000 1 613 181 61 PHE CA C 56.461 0.047 1 614 181 61 PHE CB C 41.488 0.069 1 615 181 61 PHE CD1 C 131.642 0.096 3 616 181 61 PHE CE1 C 131.946 0.089 3 617 181 61 PHE CZ C 130.496 0.089 1 618 181 61 PHE N N 121.062 0.013 1 619 182 62 HIS H H 7.975 0.004 1 620 182 62 HIS HA H 4.925 0.004 1 621 182 62 HIS HB2 H 2.998 0.001 2 622 182 62 HIS HB3 H 2.482 0.001 2 623 182 62 HIS HD2 H 6.765 0.001 1 624 182 62 HIS HE1 H 7.875 0.002 1 625 182 62 HIS C C 172.674 0.000 1 626 182 62 HIS CA C 53.056 0.027 1 627 182 62 HIS CB C 31.196 0.013 1 628 182 62 HIS CD2 C 118.472 0.071 1 629 182 62 HIS CE1 C 137.337 0.008 1 630 182 62 HIS N N 127.447 0.029 1 631 183 63 CYS H H 8.610 0.004 1 632 183 63 CYS HA H 4.400 0.000 1 633 183 63 CYS HB2 H 3.336 0.000 2 634 183 63 CYS HB3 H 3.063 0.000 2 635 183 63 CYS C C 177.195 0.000 1 636 183 63 CYS CA C 55.751 0.036 1 637 183 63 CYS CB C 40.225 0.039 1 638 183 63 CYS N N 125.030 0.021 1 639 184 64 LEU H H 8.807 0.004 1 640 184 64 LEU HA H 4.023 0.002 1 641 184 64 LEU HB2 H 2.394 0.003 2 642 184 64 LEU HB3 H 1.623 0.005 2 643 184 64 LEU HD1 H 0.915 0.001 2 644 184 64 LEU HD2 H 1.044 0.000 2 645 184 64 LEU HG H 1.764 0.001 1 646 184 64 LEU C C 178.865 0.000 1 647 184 64 LEU CA C 58.229 0.020 1 648 184 64 LEU CB C 39.120 0.029 1 649 184 64 LEU CD1 C 23.475 0.033 2 650 184 64 LEU CD2 C 25.058 0.049 2 651 184 64 LEU CG C 28.250 0.029 1 652 184 64 LEU N N 125.567 0.014 1 653 185 65 SER H H 7.371 0.003 1 654 185 65 SER HA H 4.198 0.001 1 655 185 65 SER HB2 H 4.272 0.000 2 656 185 65 SER HB3 H 3.577 0.001 2 657 185 65 SER C C 176.572 0.000 1 658 185 65 SER CA C 58.386 0.052 1 659 185 65 SER CB C 62.795 0.029 1 660 185 65 SER N N 108.469 0.024 1 661 186 66 GLY H H 7.775 0.003 1 662 186 66 GLY HA2 H 4.676 0.000 2 663 186 66 GLY HA3 H 3.541 0.000 2 664 186 66 GLY C C 173.805 0.000 1 665 186 66 GLY CA C 46.211 0.022 1 666 186 66 GLY N N 110.079 0.030 1 667 187 67 GLU H H 10.666 0.004 1 668 187 67 GLU HA H 4.621 0.000 1 669 187 67 GLU HB2 H 2.198 0.000 2 670 187 67 GLU HB3 H 2.109 0.000 2 671 187 67 GLU HG2 H 2.528 0.001 2 672 187 67 GLU HG3 H 2.444 0.004 2 673 187 67 GLU C C 174.552 0.000 1 674 187 67 GLU CA C 56.169 0.045 1 675 187 67 GLU CB C 29.211 0.105 1 676 187 67 GLU CG C 36.582 0.055 1 677 187 67 GLU N N 124.632 0.028 1 678 188 68 CYS H H 8.514 0.004 1 679 188 68 CYS HA H 5.521 0.004 1 680 188 68 CYS HB2 H 2.776 0.003 2 681 188 68 CYS HB3 H 2.776 0.003 2 682 188 68 CYS C C 175.465 0.000 1 683 188 68 CYS CA C 54.065 0.041 1 684 188 68 CYS CB C 42.366 0.036 1 685 188 68 CYS N N 118.670 0.029 1 686 189 69 ILE H H 9.000 0.003 1 687 189 69 ILE HA H 4.918 0.005 1 688 189 69 ILE HB H 2.234 0.001 1 689 189 69 ILE HD1 H 1.199 0.001 1 690 189 69 ILE HG12 H 1.749 0.002 2 691 189 69 ILE HG13 H 1.558 0.000 2 692 189 69 ILE HG2 H 1.085 0.001 1 693 189 69 ILE C C 174.793 0.000 1 694 189 69 ILE CA C 58.870 0.099 1 695 189 69 ILE CB C 43.027 0.024 1 696 189 69 ILE CD1 C 16.607 0.062 1 697 189 69 ILE CG1 C 25.584 0.030 1 698 189 69 ILE CG2 C 17.123 0.089 1 699 189 69 ILE N N 115.904 0.022 1 700 190 70 HIS H H 7.777 0.003 1 701 190 70 HIS HA H 4.062 0.001 1 702 190 70 HIS HB2 H 2.513 0.002 2 703 190 70 HIS HB3 H 2.023 0.000 2 704 190 70 HIS HD2 H 7.031 0.003 1 705 190 70 HIS HE1 H 7.867 0.003 1 706 190 70 HIS C C 177.270 0.000 1 707 190 70 HIS CA C 60.477 0.044 1 708 190 70 HIS CB C 30.267 0.026 1 709 190 70 HIS CD2 C 118.611 0.045 1 710 190 70 HIS CE1 C 139.077 0.112 1 711 190 70 HIS N N 122.272 0.028 1 712 191 71 SER H H 8.529 0.003 1 713 191 71 SER HA H 3.939 0.000 1 714 191 71 SER HB2 H 3.865 0.002 2 715 191 71 SER HB3 H 3.640 0.001 2 716 191 71 SER CA C 62.628 0.047 1 717 191 71 SER CB C 62.686 0.012 1 718 191 71 SER N N 120.757 0.053 1 719 192 72 SER H H 9.783 0.008 1 720 192 72 SER HA H 4.428 0.002 1 721 192 72 SER HB2 H 4.107 0.000 2 722 192 72 SER HB3 H 4.107 0.000 2 723 192 72 SER C C 175.420 0.000 1 724 192 72 SER CA C 61.241 0.064 1 725 192 72 SER CB C 63.111 0.073 1 726 192 72 SER N N 120.447 0.014 1 727 193 73 TRP H H 8.284 0.004 1 728 193 73 TRP HA H 5.250 0.002 1 729 193 73 TRP HB2 H 3.964 0.002 2 730 193 73 TRP HB3 H 3.406 0.000 2 731 193 73 TRP HD1 H 7.261 0.003 1 732 193 73 TRP HE1 H 9.963 0.005 1 733 193 73 TRP HE3 H 7.625 0.001 1 734 193 73 TRP HH2 H 7.348 0.000 1 735 193 73 TRP HZ2 H 7.536 0.003 1 736 193 73 TRP HZ3 H 7.323 0.000 1 737 193 73 TRP C C 178.150 0.000 1 738 193 73 TRP CA C 54.964 0.036 1 739 193 73 TRP CB C 28.788 0.040 1 740 193 73 TRP CD1 C 125.719 0.055 1 741 193 73 TRP CE3 C 121.333 0.013 1 742 193 73 TRP CH2 C 124.738 0.057 1 743 193 73 TRP CZ2 C 114.714 0.014 1 744 193 73 TRP CZ3 C 120.950 0.000 1 745 193 73 TRP N N 120.179 0.021 1 746 193 73 TRP NE1 N 126.442 0.026 1 747 194 74 ARG H H 7.983 0.002 1 748 194 74 ARG HA H 4.083 0.004 1 749 194 74 ARG HB2 H 2.245 0.000 2 750 194 74 ARG HB3 H 1.259 0.001 2 751 194 74 ARG HD2 H 3.018 0.000 2 752 194 74 ARG HD3 H 1.939 0.002 2 753 194 74 ARG HG2 H 1.517 0.000 2 754 194 74 ARG HG3 H 1.275 0.003 2 755 194 74 ARG C C 173.820 0.000 1 756 194 74 ARG CA C 56.063 0.038 1 757 194 74 ARG CB C 30.285 0.040 1 758 194 74 ARG CD C 42.823 0.019 1 759 194 74 ARG CG C 26.937 0.013 1 760 194 74 ARG N N 126.070 0.021 1 761 195 75 CYS H H 8.769 0.004 1 762 195 75 CYS HA H 4.800 0.000 1 763 195 75 CYS HB2 H 3.348 0.002 2 764 195 75 CYS HB3 H 3.109 0.000 2 765 195 75 CYS C C 175.165 0.000 1 766 195 75 CYS CA C 56.117 0.019 1 767 195 75 CYS CB C 36.644 0.022 1 768 195 75 CYS N N 124.110 0.017 1 769 196 76 ASP H H 9.545 0.004 1 770 196 76 ASP HA H 4.920 0.000 1 771 196 76 ASP HB2 H 3.169 0.002 2 772 196 76 ASP HB3 H 2.651 0.000 2 773 196 76 ASP C C 178.047 0.000 1 774 196 76 ASP CA C 52.655 0.045 1 775 196 76 ASP CB C 41.865 0.023 1 776 196 76 ASP N N 120.294 0.017 1 777 197 77 GLY H H 9.308 0.003 1 778 197 77 GLY HA2 H 4.382 0.002 2 779 197 77 GLY HA3 H 3.562 0.002 2 780 197 77 GLY C C 174.149 0.000 1 781 197 77 GLY CA C 45.551 0.045 1 782 197 77 GLY N N 110.907 0.018 1 783 198 78 GLY H H 7.606 0.002 1 784 198 78 GLY HA2 H 4.753 0.000 2 785 198 78 GLY HA3 H 3.668 0.002 2 786 198 78 GLY CA C 42.952 0.034 1 787 198 78 GLY N N 107.217 0.009 1 788 199 79 PRO HA H 4.709 0.000 1 789 199 79 PRO HB2 H 2.220 0.000 2 790 199 79 PRO HB3 H 2.012 0.000 2 791 199 79 PRO HD2 H 3.801 0.008 2 792 199 79 PRO HD3 H 3.801 0.008 2 793 199 79 PRO HG2 H 2.455 0.002 2 794 199 79 PRO HG3 H 2.148 0.000 2 795 199 79 PRO C C 174.817 0.000 1 796 199 79 PRO CA C 62.960 0.035 1 797 199 79 PRO CB C 30.763 0.023 1 798 199 79 PRO CD C 50.112 0.030 1 799 199 79 PRO CG C 27.501 0.037 1 800 200 80 ASP H H 10.452 0.003 1 801 200 80 ASP HA H 4.896 0.000 1 802 200 80 ASP HB2 H 2.908 0.000 2 803 200 80 ASP HB3 H 2.758 0.000 2 804 200 80 ASP C C 177.241 0.000 1 805 200 80 ASP CA C 56.303 0.028 1 806 200 80 ASP CB C 45.288 0.027 1 807 200 80 ASP N N 127.688 0.026 1 808 201 81 CYS H H 8.505 0.002 1 809 201 81 CYS HA H 4.999 0.004 1 810 201 81 CYS HB2 H 3.595 0.001 2 811 201 81 CYS HB3 H 3.100 0.000 2 812 201 81 CYS C C 178.212 0.000 1 813 201 81 CYS CA C 54.292 0.045 1 814 201 81 CYS CB C 40.204 0.072 1 815 201 81 CYS N N 118.620 0.035 1 816 202 82 LYS H H 10.718 0.002 1 817 202 82 LYS HA H 4.091 0.003 1 818 202 82 LYS HB2 H 1.952 0.000 2 819 202 82 LYS HB3 H 1.912 0.000 2 820 202 82 LYS HD2 H 1.664 0.000 2 821 202 82 LYS HD3 H 1.664 0.000 2 822 202 82 LYS HE2 H 2.946 0.000 2 823 202 82 LYS HE3 H 2.872 0.001 2 824 202 82 LYS HG2 H 1.646 0.002 2 825 202 82 LYS HG3 H 1.550 0.000 2 826 202 82 LYS C C 177.352 0.000 1 827 202 82 LYS CA C 60.223 0.019 1 828 202 82 LYS CB C 32.090 0.041 1 829 202 82 LYS CD C 29.379 0.051 1 830 202 82 LYS CE C 42.086 0.032 1 831 202 82 LYS CG C 25.355 0.019 1 832 202 82 LYS N N 128.606 0.015 1 833 203 83 ASP H H 7.783 0.003 1 834 203 83 ASP HB2 H 3.211 0.002 2 835 203 83 ASP HB3 H 2.531 0.002 2 836 203 83 ASP C C 177.483 0.000 1 837 203 83 ASP CA C 52.386 0.034 1 838 203 83 ASP CB C 41.431 0.045 1 839 203 83 ASP N N 113.051 0.021 1 840 204 84 LYS H H 8.091 0.002 1 841 204 84 LYS HA H 3.921 0.002 1 842 204 84 LYS HB2 H 2.280 0.000 2 843 204 84 LYS HB3 H 1.994 0.000 2 844 204 84 LYS HD2 H 1.700 0.001 2 845 204 84 LYS HD3 H 1.700 0.001 2 846 204 84 LYS HE2 H 2.959 0.000 2 847 204 84 LYS HE3 H 2.959 0.000 2 848 204 84 LYS HG2 H 1.327 0.000 2 849 204 84 LYS HG3 H 1.327 0.000 2 850 204 84 LYS C C 177.999 0.000 1 851 204 84 LYS CA C 58.467 0.018 1 852 204 84 LYS CB C 30.440 0.117 1 853 204 84 LYS CD C 29.719 0.089 1 854 204 84 LYS CE C 42.150 0.095 1 855 204 84 LYS CG C 25.465 0.102 1 856 204 84 LYS N N 111.001 0.015 1 857 205 85 SER H H 8.865 0.006 1 858 205 85 SER HA H 4.093 0.000 1 859 205 85 SER HB2 H 4.289 0.000 2 860 205 85 SER HB3 H 4.268 0.000 2 861 205 85 SER C C 176.453 0.000 1 862 205 85 SER CA C 62.355 0.014 1 863 205 85 SER CB C 62.897 0.121 1 864 205 85 SER N N 115.439 0.020 1 865 206 86 ASP H H 9.950 0.002 1 866 206 86 ASP HA H 4.067 0.000 1 867 206 86 ASP HB2 H 3.239 0.002 2 868 206 86 ASP HB3 H 2.620 0.000 2 869 206 86 ASP C C 176.233 0.000 1 870 206 86 ASP CA C 55.519 0.063 1 871 206 86 ASP CB C 40.059 0.040 1 872 206 86 ASP N N 116.454 0.016 1 873 207 87 GLU H H 7.822 0.003 1 874 207 87 GLU HA H 4.855 0.000 1 875 207 87 GLU HB2 H 2.578 0.000 2 876 207 87 GLU HB3 H 1.585 0.000 2 877 207 87 GLU HG2 H 2.086 0.007 2 878 207 87 GLU HG3 H 1.907 0.002 2 879 207 87 GLU C C 175.494 0.000 1 880 207 87 GLU CA C 54.494 0.077 1 881 207 87 GLU CB C 29.619 0.037 1 882 207 87 GLU CG C 36.348 0.048 1 883 207 87 GLU N N 117.424 0.029 1 884 208 88 GLU H H 6.990 0.002 1 885 208 88 GLU HA H 4.514 0.000 1 886 208 88 GLU HB2 H 2.106 0.000 2 887 208 88 GLU HB3 H 1.967 0.000 2 888 208 88 GLU HG2 H 2.377 0.001 2 889 208 88 GLU HG3 H 2.285 0.002 2 890 208 88 GLU CA C 55.260 0.049 1 891 208 88 GLU CB C 31.845 0.060 1 892 208 88 GLU CG C 36.265 0.023 1 893 208 88 GLU N N 119.431 0.006 1 894 209 89 ASN H H 9.205 0.004 1 895 209 89 ASN HA H 4.502 0.002 1 896 209 89 ASN HB2 H 3.044 0.000 2 897 209 89 ASN HB3 H 2.993 0.000 2 898 209 89 ASN HD21 H 7.753 0.003 2 899 209 89 ASN HD22 H 7.018 0.002 2 900 209 89 ASN C C 175.211 0.000 1 901 209 89 ASN CA C 54.473 0.038 1 902 209 89 ASN CB C 37.025 0.041 1 903 209 89 ASN N N 117.967 0.054 1 904 209 89 ASN ND2 N 113.759 0.043 1 905 210 90 CYS H H 8.308 0.004 1 906 210 90 CYS HA H 4.613 0.000 1 907 210 90 CYS HB2 H 3.114 0.000 2 908 210 90 CYS HB3 H 2.819 0.000 2 909 210 90 CYS C C 175.006 0.000 1 910 210 90 CYS CA C 56.115 0.105 1 911 210 90 CYS CB C 40.855 0.022 1 912 210 90 CYS N N 116.140 0.028 1 913 211 91 ALA H H 8.412 0.007 1 914 211 91 ALA HA H 4.420 0.001 1 915 211 91 ALA HB H 1.421 0.002 1 916 211 91 ALA C C 177.439 0.000 1 917 211 91 ALA CA C 52.598 0.023 1 918 211 91 ALA CB C 19.253 0.028 1 919 211 91 ALA N N 124.763 0.053 1 920 212 92 VAL H H 8.086 0.005 1 921 212 92 VAL HA H 4.166 0.001 1 922 212 92 VAL HB H 2.120 0.002 1 923 212 92 VAL HG1 H 0.981 0.000 2 924 212 92 VAL HG2 H 0.989 0.000 2 925 212 92 VAL C C 175.757 0.000 1 926 212 92 VAL CA C 62.119 0.040 1 927 212 92 VAL CB C 32.979 0.027 1 928 212 92 VAL CG1 C 20.476 0.021 2 929 212 92 VAL CG2 C 21.290 0.004 2 930 212 92 VAL N N 118.858 0.023 1 931 213 93 ALA H H 8.403 0.002 1 932 213 93 ALA HA H 4.496 0.002 1 933 213 93 ALA HB H 1.462 0.001 1 934 213 93 ALA C C 176.973 0.000 1 935 213 93 ALA CA C 52.522 0.009 1 936 213 93 ALA CB C 19.511 0.037 1 937 213 93 ALA N N 128.070 0.007 1 938 214 94 THR H H 7.802 0.003 1 939 214 94 THR HA H 4.197 0.001 1 940 214 94 THR HB H 4.300 0.001 1 941 214 94 THR HG2 H 1.219 0.000 1 942 214 94 THR CA C 63.112 0.006 1 943 214 94 THR CB C 70.861 0.008 1 944 214 94 THR CG2 C 22.076 0.005 1 945 214 94 THR N N 118.578 0.020 1 stop_ save_ save_heteronuclear_T1_list_1 _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T1_coherence_type Nz _T1_value_units ms _Mol_system_component_name 'double module LA45' _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 4 VAL N 860.5 26.3 2 5 LEU N 777.3 37.9 3 6 THR N 862.9 74.7 4 11 SER N 588.2 18.3 5 12 PHE N 575.9 20.8 6 13 GLN N 564.3 16.9 7 14 CYS N 566.8 17.5 8 15 ASN N 588.7 35.9 9 16 SER N 712.6 441 10 17 SER N 559.9 17.9 11 18 THR N 572.2 28.8 12 19 CYS N 596 12.8 13 20 ILE N 604.8 33 14 22 GLN N 553.6 11.2 15 23 LEU N 537.6 7.97 16 24 TRP N 550.8 7.29 17 25 ALA N 511.3 5.89 18 26 CYS N 541.4 6.78 19 27 ASP N 547 11 20 28 ASN N 558.6 25.3 21 29 ASP N 610.3 6.77 22 31 ASP N 620.6 28.8 23 32 CYS N 638.1 15.6 24 34 ASP N 513.6 25.6 25 35 GLY N 576.5 10.9 26 36 SER N 565.9 20 27 37 ASP N 518 18.8 28 38 GLU N 582.8 9.64 29 39 TRP N 588.5 13.6 30 41 GLN N 281.8 60.7 31 42 ARG N 553.6 22.2 32 43 CYS N 611.3 17.6 33 46 LEU N 595.4 21.3 34 47 TYR N 632.3 14.8 35 48 VAL N 617.2 20.7 36 49 PHE N 653.6 19 37 50 GLN N 973.6 99.5 38 54 SER N 428 124 39 56 CYS N 603.6 14.7 40 57 SER N 576.2 10.9 41 59 PHE N 543.6 28.7 42 60 GLU N 627.5 16.9 43 61 PHE N 565 11.1 44 62 HIS N 539.5 11.4 45 63 CYS N 558.8 11.8 46 64 LEU N 549 11 47 65 SER N 560.2 13.3 48 66 GLY N 545.3 6.29 49 67 GLU N 587.8 57.1 50 69 ILE N 553.8 10.1 51 70 HIS N 536 18.6 52 71 SER N 570.1 9.78 53 72 SER N 514.1 78 54 74 ARG N 533.3 14.2 55 75 CYS N 548.7 6.23 56 76 ASP N 564.7 13.6 57 77 GLY N 571.1 11.7 58 78 GLY N 605.2 8.55 59 80 ASP N 605.1 12.8 60 82 LYS N 539.4 26.1 61 83 ASP N 544.7 7.38 62 84 LYS N 529 6.31 63 85 SER N 527.4 8.4 64 86 ASP N 504.1 7.22 65 87 GLU N 565.1 4.71 66 88 GLU N 602.1 13.8 67 89 ASN N 0.617 0.077 68 90 CYS N 641.4 30.3 69 91 ALA N 379.3 64.5 70 92 VAL N 955.8 23.4 71 93 ALA N 1090 70.3 72 94 THR N 1524 62.7 stop_ save_ save_heteronuclear_T2_list_1 _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _T2_coherence_type Nz _T2_value_units ms _Mol_system_component_name 'double module LA45' _Text_data_format . _Text_data . loop_ _T2_ID _Residue_seq_code _Residue_label _Atom_name _T2_value _T2_value_error _Rex_value _Rex_error 1 4 VAL N 219.1 18.9 . . 2 5 LEU N 173.3 22.1 . . 3 6 THR N 133.2 9.05 . . 4 11 SER N 90.11 2.26 . . 5 12 PHE N 72.06 2.06 . . 6 13 GLN N 72.48 2.55 . . 7 14 CYS N 65.71 2.42 . . 8 15 ASN N 34.29 2.29 . . 9 16 SER N 33 17 . . 10 17 SER N 82.25 4.31 . . 11 18 THR N 85.43 6.22 . . 12 19 CYS N 56.74 1.13 . . 13 20 ILE N 56.11 1.26 . . 14 22 GLN N 73.58 1.61 . . 15 23 LEU N 73.95 2.24 . . 16 24 TRP N 76.63 2.33 . . 17 25 ALA N 73.31 1.85 . . 18 26 CYS N 64.75 2.11 . . 19 27 ASP N 68.26 1.71 . . 20 28 ASN N 83.49 1.68 . . 21 29 ASP N 88.1 2.37 . . 22 31 ASP N 63.59 1.78 . . 23 32 CYS N 76.03 2.65 . . 24 34 ASP N 78.5 7.17 . . 25 35 GLY N 77.86 1.54 . . 26 36 SER N 82.41 5.88 . . 27 37 ASP N 65.03 2.49 . . 28 38 GLU N 75.91 2.86 . . 29 39 TRP N 75.66 2.45 . . 30 41 GLN N 40.88 2.25 . . 31 42 ARG N 80.23 5.69 . . 32 43 CYS N 91.76 4.35 . . 33 46 LEU N 109.6 13.5 . . 34 47 TYR N 102.8 7.42 . . 35 48 VAL N 100.6 6.96 . . 36 49 PHE N 114.2 9.51 . . 37 50 GLN N 167.2 10.1 . . 38 54 SER N 232.8 178 . . 39 56 CYS N 108.2 8.78 . . 40 57 SER N 93.2 4.26 . . 41 59 PHE N 90.57 10.1 . . 42 60 GLU N 73.33 1.85 . . 43 61 PHE N 91.09 2.94 . . 44 62 HIS N 93.28 5.54 . . 45 63 CYS N 97.26 2.24 . . 46 64 LEU N 78.17 0.91 . . 47 65 SER N 83.99 1.87 . . 48 66 GLY N 91.15 1.22 . . 49 67 GLU N 67.87 2.06 . . 50 69 ILE N 74.58 1.63 . . 51 70 HIS N 87.57 3.8 . . 52 71 SER N 85.77 3.12 . . 53 72 SER N 78.48 5.88 . . 54 74 ARG N 90.16 1.52 . . 55 75 CYS N 91.41 2.92 . . 56 76 ASP N 88.44 2.43 . . 57 77 GLY N 92 2.54 . . 58 78 GLY N 79.13 2.03 . . 59 80 ASP N 94.48 0.72 . . 60 82 LYS N 80.64 5.6 . . 61 83 ASP N 91.99 2.43 . . 62 84 LYS N 84.68 0.95 . . 63 85 SER N 85.48 2.53 . . 64 86 ASP N 77.35 2 . . 65 87 GLU N 90.09 3.23 . . 66 88 GLU N 90.28 3.18 . . 67 90 CYS N 115 10.3 . . 68 91 ALA N 142.8 24.3 . . 69 92 VAL N 316.9 54.2 . . 70 93 ALA N 378.2 75.4 . . 71 94 THR N 707.4 239 . . stop_ save_ save_heteronuclear_noe_list_1 _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label '2D 1H-15N HSQC' stop_ loop_ _Sample_label . stop_ _Sample_conditions_label $sample_conditions_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name 'double module LA45' _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type 'relative intensities' _NOE_reference_value 0 _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 4 VAL 0.408 0.2 5 LEU 0.188 0.03 6 THR 0.233 0.044 11 SER 0.618 0.043 12 PHE 0.694 0.067 13 GLN 0.702 0.018 14 CYS 0.686 0.055 15 ASN 0.728 0.091 17 SER 0.73 0.099 18 THR 0.691 0.031 19 CYS 0.714 0.08 20 ILE 0.659 0.102 22 GLN 0.613 0.016 23 LEU 0.734 0.091 24 TRP 0.601 0.151 25 ALA 0.7 0.04 26 CYS 0.704 0.029 27 ASP 0.719 0.026 28 ASN 0.724 0.028 29 ASP 0.666 0.019 31 ASP 0.667 0.117 32 CYS 0.728 0.044 34 ASP 0.653 0.107 35 GLY 0.664 0.017 36 SER 0.609 0.045 37 ASP 0.705 0.118 38 GLU 0.676 0.058 39 TRP 0.719 0.031 41 GLN 0.777 0.035 42 ARG 0.66 0.073 43 CYS 0.638 0.118 46 LEU 0.532 0.01 47 TYR 0.446 0.064 48 VAL 0.366 0.054 49 PHE 0.309 0.015 50 GLN 0.258 0.209 56 CYS 0.517 0.095 57 SER 0.688 0.04 59 PHE 0.544 0.06 60 GLU 0.626 0.038 61 PHE 0.711 0.038 62 HIS 0.68 0.029 63 CYS 0.671 0.026 64 LEU 0.687 0.043 65 SER 0.77 0.015 66 GLY 0.659 0.051 67 GLU 0.756 0.018 69 ILE 0.69 0.001 70 HIS 0.672 0.042 71 SER 0.687 0.035 72 SER 0.749 0.115 74 ARG 0.7 0.018 75 CYS 0.661 0.024 76 ASP 0.718 0.049 77 GLY 0.697 0.012 78 GLY 0.679 0.019 80 ASP 0.638 0.052 82 LYS 0.773 0.036 83 ASP 0.57 0.047 84 LYS 0.695 0.018 85 SER 0.707 0.08 86 ASP 0.678 0.022 87 GLU 0.722 0.077 88 GLU 0.697 0.018 90 CYS 0.586 0.119 91 ALA 0.356 0.144 92 VAL -0.348 0.084 93 ALA -0.776 0.104 94 THR -1.523 0.027 stop_ save_