data_19356 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the chimeric hydrophobin NChi2 ; _BMRB_accession_number 19356 _BMRB_flat_file_name bmr19356.str _Entry_type original _Submission_date 2013-07-10 _Accession_date 2013-07-10 _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 Ren Qin . . 2 Sunde Margaret . . 3 Kwan Ann H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 heteronucl_NOE 1 T1_relaxation 1 T2_relaxation 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 413 "13C chemical shifts" 274 "15N chemical shifts" 91 "T1 relaxation values" 80 "T2 relaxation values" 80 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-06-05 update BMRB 'update entry citation' 2014-02-13 original author 'original release' stop_ _Original_release_date 2013-07-10 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure and interface-driven self-assembly of NC2, a new member of the Class II hydrophobin proteins. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24218020 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Ren Qin . . 2 Kwan Ann H. . 3 Sunde Margaret . . stop_ _Journal_abbreviation Proteins _Journal_name_full Proteins _Journal_volume 82 _Journal_issue 6 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 990 _Page_last 1003 _Year 2014 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name MS6 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Nchi2 $Nchi2 stop_ _System_molecular_weight 9014.035 _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all disulfide bound' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_Nchi2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Nchi2 _Molecular_mass 9014.035 _Mol_thiol_state 'all disulfide bound' _Details ; The first residue (S) of the construct is a cloning artefact. The first residue of the mature protein after signal peptide cleavage (A) is missing. This is a chimeric protein of NC2 (Uniprot Q7S3P5, residues 19-80 and 91-97) and EAS (Uniprot Q04571, residues 88-105). ; ############################## # Polymer residue sequence # ############################## _Residue_count 88 _Mol_residue_sequence ; SPAAMERQVPYTPCSGLYGT AQCCATDVLGVADLDCANPP ATLANATHFESTCAAIGQRA RCCKDDVTNTGNSFLIINAA NCQTPAGL ; loop_ _Residue_seq_code _Residue_label 1 SER 2 PRO 3 ALA 4 ALA 5 MET 6 GLU 7 ARG 8 GLN 9 VAL 10 PRO 11 TYR 12 THR 13 PRO 14 CYS 15 SER 16 GLY 17 LEU 18 TYR 19 GLY 20 THR 21 ALA 22 GLN 23 CYS 24 CYS 25 ALA 26 THR 27 ASP 28 VAL 29 LEU 30 GLY 31 VAL 32 ALA 33 ASP 34 LEU 35 ASP 36 CYS 37 ALA 38 ASN 39 PRO 40 PRO 41 ALA 42 THR 43 LEU 44 ALA 45 ASN 46 ALA 47 THR 48 HIS 49 PHE 50 GLU 51 SER 52 THR 53 CYS 54 ALA 55 ALA 56 ILE 57 GLY 58 GLN 59 ARG 60 ALA 61 ARG 62 CYS 63 CYS 64 LYS 65 ASP 66 ASP 67 VAL 68 THR 69 ASN 70 THR 71 GLY 72 ASN 73 SER 74 PHE 75 LEU 76 ILE 77 ILE 78 ASN 79 ALA 80 ALA 81 ASN 82 CYS 83 GLN 84 THR 85 PRO 86 ALA 87 GLY 88 LEU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP Q7S3P5_NEUCR Q7S3P5 . . . . . UNP RODL_NEUCR Q04571 . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $Nchi2 'Neurospora crassa' 5141 Eukaryota Fungi Neurospora crassa 'Artificial chimeric protein, see details in molecule section.' 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 $Nchi2 'recombinant technology' 'Escherichia coli' Escherichia coli BL21(DE3) pHUE stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_NChi2 _Saveframe_category sample _Sample_type solution _Details 'unlabeled, 497 uM in 50 mM glycine, pH 2.5,' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nchi2 0.50 mM 'natural abundance' Glycine 50.00 mM 'natural abundance' DSS 0.05 mM 'natural abundance' stop_ save_ save_sample_new_1 _Saveframe_category sample _Sample_type solution _Details 'Nchi2 500 uM, Glycine 50 mM, DSS 50 uM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nchi2 0.50 mM 'natural abundance' Glycine 50.00 mM 'natural abundance' DSS 0.05 mM 'natural abundance' stop_ save_ save_sample_new_2 _Saveframe_category sample _Sample_type solution _Details '15N-Nchi2 300 uM, Glycine 50 mM, DSS 50 uM' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Nchi2 0.30 mM [U-15N] Glycine 50.00 mM 'natural abundance' DSS 0.05 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version 2.3 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'solution structure and refinement' stop_ _Details . save_ save_AutoDep _Saveframe_category software _Name AutoDep _Version 4.3 loop_ _Vendor _Address _Electronic_address 'Sen et al.' . . stop_ loop_ _Task 'data deposition' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version any loop_ _Task 'data analysis' stop_ _Details . save_ save_ANALYSIS _Saveframe_category software _Name ANALYSIS _Version 2.1 loop_ _Vendor _Address _Electronic_address CCPN 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://www.ccpn.ac.uk stop_ loop_ _Task 'peak picking and data analysis' stop_ _Details 'The CCPN NMR assignment and data analysis application' save_ save_DANGLE _Saveframe_category software _Name DANGLE _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Cheung, Maguire, Stevens and Broadhurst' 'Department of Biochemistry, Cambridge CB2 1GA, UK' http://dangle.sourceforge.net/ stop_ loop_ _Task 'Secondary structure prediction' stop_ _Details . save_ save_MOLPROBITY _Saveframe_category software _Name MOLPROBITY _Version 4.02B loop_ _Vendor _Address _Electronic_address 'Chen et al.' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version 2K.2 loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' 'Institut fuer Molekularbiologie und Biophysik, ETH Zurich, Spectrospin AG, Faellanden, Switzerland' . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version 3.4 loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . http://www.ebi.ac.uk/thornton-srv/software/PROCHECK/nmr_manual/ stop_ loop_ _Task 'structure validation' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data collection' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_Bruker_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_BRUKER_AVANCE-600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_NChi2 save_ save_H-H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name 'H-H NOESY' _Sample_label $sample_new_1 save_ save_T1_3 _Saveframe_category NMR_applied_experiment _Experiment_name T1 _Sample_label $sample_new_2 save_ save_T2_4 _Saveframe_category NMR_applied_experiment _Experiment_name T2 _Sample_label $sample_new_2 save_ save_HETERONOE_5 _Saveframe_category NMR_applied_experiment _Experiment_name HETERONOE _Sample_label $sample_new_2 save_ ####################### # Sample conditions # ####################### save_NChi2_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50.000 . mM pH 2.500 . pH pressure 1.000 . atm temperature 318.000 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 internal indirect . . . 0.25144953 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 internal indirect . . . 0.101329100 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 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_NChi2 stop_ _Sample_conditions_label $NChi2_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Nchi2 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 PRO HA H 4.256 0.004 1 2 2 2 PRO HB2 H 1.774 0.004 1 3 2 2 PRO HB3 H 2.161 0.007 1 4 2 2 PRO HG2 H 1.901 0.003 1 5 2 2 PRO HD2 H 3.678 0.004 1 6 2 2 PRO HD3 H 3.513 0.002 1 7 2 2 PRO C C 176.739 0.0893 1 8 2 2 PRO CA C 63.557 0.0893 1 9 2 2 PRO CB C 32.070 0.074 1 10 2 2 PRO CG C 27.448 0.0893 1 11 2 2 PRO CD C 50.592 0.009 1 12 3 3 ALA H H 8.084 0.006 1 13 3 3 ALA HA H 4.117 0.003 1 14 3 3 ALA HB H 1.243 0.003 1 15 3 3 ALA C C 177.678 0.0893 1 16 3 3 ALA CA C 52.746 0.059 1 17 3 3 ALA CB C 19.218 0.075 1 18 3 3 ALA N N 124.308 0.026 1 19 4 4 ALA H H 7.977 0.006 1 20 4 4 ALA HA H 4.132 0.005 1 21 4 4 ALA HB H 1.252 0.006 1 22 4 4 ALA C C 177.789 0.0893 1 23 4 4 ALA CA C 52.751 0.053 1 24 4 4 ALA CB C 19.165 0.009 1 25 4 4 ALA N N 122.774 0.016 1 26 5 5 MET H H 7.968 0.007 1 27 5 5 MET HA H 4.297 0.006 1 28 5 5 MET HB2 H 1.858 0.003 1 29 5 5 MET HB3 H 1.945 0.003 1 30 5 5 MET HG2 H 2.392 0.003 1 31 5 5 MET HG3 H 2.461 0.004 1 32 5 5 MET C C 176.171 0.0893 1 33 5 5 MET CA C 55.745 0.05 1 34 5 5 MET CB C 33.071 0.062 1 35 5 5 MET CG C 32.141 0.005 1 36 5 5 MET N N 118.995 0.032 1 37 6 6 GLU H H 8.013 0.006 1 38 6 6 GLU HA H 4.227 0.0 1 39 6 6 GLU HB2 H 1.849 0.004 1 40 6 6 GLU HB3 H 1.964 0.005 1 41 6 6 GLU HG3 H 2.305 0.021 1 42 6 6 GLU C C 175.711 0.0893 1 43 6 6 GLU CA C 55.787 0.0893 1 44 6 6 GLU CB C 28.868 0.075 1 45 6 6 GLU CG C 32.802 0.0893 1 46 6 6 GLU N N 121.352 0.032 1 47 7 7 ARG H H 8.050 0.006 1 48 7 7 ARG HA H 4.192 0.006 1 49 7 7 ARG HB2 H 1.703 0.004 1 50 7 7 ARG HB3 H 1.619 0.003 1 51 7 7 ARG HG2 H 1.484 0.014 1 52 7 7 ARG HG3 H 1.479 0.013 1 53 7 7 ARG HD2 H 3.059 0.004 1 54 7 7 ARG HD3 H 3.059 0.004 1 55 7 7 ARG HE H 6.993 0.005 1 56 7 7 ARG C C 175.850 0.0893 1 57 7 7 ARG CA C 56.118 0.096 1 58 7 7 ARG CB C 30.964 0.113 1 59 7 7 ARG CG C 27.125 0.012 1 60 7 7 ARG CD C 43.493 0.063 1 61 7 7 ARG CZ C 159.613 0.0893 1 62 7 7 ARG N N 122.202 0.052 1 63 7 7 ARG NE N 117.238 0.0 1 64 8 8 GLN H H 8.156 0.005 1 65 8 8 GLN HA H 4.256 0.002 1 66 8 8 GLN HB2 H 1.827 0.002 1 67 8 8 GLN HB3 H 1.928 0.009 1 68 8 8 GLN HG3 H 2.203 0.002 1 69 8 8 GLN HE21 H 6.608 0.005 1 70 8 8 GLN HE22 H 7.256 0.002 1 71 8 8 GLN C C 175.541 0.0893 1 72 8 8 GLN CA C 55.737 0.046 1 73 8 8 GLN CB C 29.663 0.106 1 74 8 8 GLN CG C 34.071 0.066 1 75 8 8 GLN CD C 180.472 0.0893 1 76 8 8 GLN N N 122.162 0.048 1 77 8 8 GLN NE2 N 111.510 0.022 1 78 9 9 VAL H H 8.026 0.009 1 79 9 9 VAL HA H 4.301 0.004 1 80 9 9 VAL HB H 1.970 0.001 1 81 9 9 VAL HG1 H 0.862 0.001 1 82 9 9 VAL HG2 H 0.815 0.012 1 83 9 9 VAL CA C 59.805 0.0893 1 84 9 9 VAL CB C 32.620 0.0893 1 85 9 9 VAL CG1 C 21.169 0.0893 1 86 9 9 VAL CG2 C 21.179 0.0893 1 87 9 9 VAL N N 123.284 0.04 1 88 10 10 PRO HA H 4.307 0.00493 1 89 10 10 PRO C C 176.288 0.0893 1 90 10 10 PRO CA C 63.098 0.0893 1 91 10 10 PRO CB C 32.269 0.0893 1 92 11 11 TYR H H 8.134 0.008 1 93 11 11 TYR HA H 4.488 0.002 1 94 11 11 TYR HB2 H 3.013 0.005 1 95 11 11 TYR HB3 H 2.502 0.004 1 96 11 11 TYR HD1 H 6.837 0.002 3 97 11 11 TYR HD2 H 6.837 0.002 3 98 11 11 TYR HE1 H 6.455 0.002 3 99 11 11 TYR HE2 H 6.455 0.002 3 100 11 11 TYR C C 174.903 0.0893 1 101 11 11 TYR CA C 57.812 0.133 1 102 11 11 TYR CB C 39.399 0.16 1 103 11 11 TYR N N 122.318 0.024 1 104 12 12 THR H H 7.769 0.007 1 105 12 12 THR HA H 4.277 0.004 1 106 12 12 THR HB H 3.811 0.002 1 107 12 12 THR HG2 H 0.966 0.004 1 108 12 12 THR CB C 70.106 0.0893 1 109 12 12 THR N N 124.343 0.057 1 110 13 13 PRO HA H 4.605 0.001 1 111 13 13 PRO HB2 H 2.069 0.002 1 112 13 13 PRO HG2 H 1.744 0.006 1 113 13 13 PRO HG3 H 1.875 0.013 1 114 13 13 PRO HD2 H 3.598 0.002 1 115 13 13 PRO HD3 H 3.865 0.003 1 116 13 13 PRO C C 176.545 0.0893 1 117 13 13 PRO CA C 64.231 0.0893 1 118 13 13 PRO CB C 32.348 0.0893 1 119 14 14 CYS H H 7.182 0.006 1 120 14 14 CYS HA H 5.007 0.004 1 121 14 14 CYS HB2 H 3.751 0.005 1 122 14 14 CYS HB3 H 2.204 0.003 1 123 14 14 CYS C C 172.953 0.0893 1 124 14 14 CYS CA C 52.295 0.132 1 125 14 14 CYS CB C 41.050 0.072 1 126 14 14 CYS N N 113.830 0.025 1 127 15 15 SER H H 8.142 0.004 1 128 15 15 SER HA H 4.482 0.006 1 129 15 15 SER HB2 H 3.644 0.001 1 130 15 15 SER C C 172.919 0.0893 1 131 15 15 SER CA C 57.625 0.13 1 132 15 15 SER CB C 65.585 0.132 1 133 15 15 SER N N 115.565 0.018 1 134 16 16 GLY H H 8.403 0.004 1 135 16 16 GLY HA2 H 3.841 0.003 1 136 16 16 GLY HA3 H 3.532 0.002 1 137 16 16 GLY C C 174.306 0.0893 1 138 16 16 GLY CA C 45.575 0.12 1 139 16 16 GLY N N 109.411 0.031 1 140 17 17 LEU H H 8.205 0.004 1 141 17 17 LEU HA H 3.800 0.003 1 142 17 17 LEU HB2 H 1.244 0.006 1 143 17 17 LEU HB3 H 1.383 0.003 1 144 17 17 LEU HG H 1.212 0.013 1 145 17 17 LEU HD1 H 0.641 0.002 1 146 17 17 LEU HD2 H 0.698 0.004 1 147 17 17 LEU C C 178.032 0.0893 1 148 17 17 LEU CA C 57.697 0.113 1 149 17 17 LEU CB C 42.653 0.064 1 150 17 17 LEU N N 125.153 0.025 1 151 18 18 TYR H H 7.948 0.012 1 152 18 18 TYR HA H 4.029 0.003 1 153 18 18 TYR HB2 H 2.725 0.005 1 154 18 18 TYR HB3 H 2.400 0.006 1 155 18 18 TYR HD1 H 6.967 0.003 3 156 18 18 TYR HD2 H 6.967 0.003 3 157 18 18 TYR HE1 H 6.540 0.003 3 158 18 18 TYR HE2 H 6.540 0.003 3 159 18 18 TYR C C 176.640 0.0893 1 160 18 18 TYR CA C 55.625 0.084 1 161 18 18 TYR CB C 34.988 0.13 1 162 18 18 TYR N N 118.321 0.016 1 163 19 19 GLY H H 6.773 0.004 1 164 19 19 GLY HA2 H 3.535 0.002 1 165 19 19 GLY HA3 H 3.399 0.008 1 166 19 19 GLY C C 174.659 0.0893 1 167 19 19 GLY CA C 47.060 0.109 1 168 19 19 GLY N N 105.732 0.046 1 169 20 20 THR H H 8.465 0.008 1 170 20 20 THR HA H 4.344 0.004 1 171 20 20 THR HB H 3.797 0.004 1 172 20 20 THR HG2 H 0.980 0.005 1 173 20 20 THR C C 173.926 0.0893 1 174 20 20 THR CA C 62.150 0.155 1 175 20 20 THR CB C 70.088 0.0893 1 176 20 20 THR N N 118.084 0.109 1 177 21 21 ALA H H 8.698 0.004 1 178 21 21 ALA HA H 4.892 0.002 1 179 21 21 ALA HB H 0.971 0.002 1 180 21 21 ALA C C 178.072 0.0893 1 181 21 21 ALA CA C 53.283 0.0893 1 182 21 21 ALA CB C 19.190 0.0893 1 183 21 21 ALA N N 133.523 0.033 1 184 22 22 GLN H H 9.276 0.005 1 185 22 22 GLN HA H 4.895 0.004 1 186 22 22 GLN HB2 H 1.562 0.002 1 187 22 22 GLN HB3 H 1.840 0.003 1 188 22 22 GLN HG2 H 1.911 0.008 1 189 22 22 GLN HG3 H 2.082 0.002 1 190 22 22 GLN HE21 H 7.419 0.007 1 191 22 22 GLN HE22 H 6.706 0.001 1 192 22 22 GLN C C 175.481 0.0893 1 193 22 22 GLN CA C 54.982 0.165 1 194 22 22 GLN CB C 36.677 0.016 1 195 22 22 GLN N N 122.431 0.019 1 196 23 23 CYS H H 8.787 0.004 1 197 23 23 CYS HA H 5.431 0.002 1 198 23 23 CYS HB2 H 2.989 0.007 1 199 23 23 CYS HB3 H 2.630 0.003 1 200 23 23 CYS C C 174.714 0.0893 1 201 23 23 CYS CA C 52.672 0.123 1 202 23 23 CYS CB C 37.912 0.015 1 203 23 23 CYS N N 117.286 0.028 1 204 24 24 CYS H H 9.119 0.008 1 205 24 24 CYS HA H 5.671 0.003 1 206 24 24 CYS HB2 H 2.748 0.005 1 207 24 24 CYS HB3 H 2.566 0.007 1 208 24 24 CYS C C 173.678 0.0893 1 209 24 24 CYS CA C 55.927 0.13 1 210 24 24 CYS CB C 51.148 0.115 1 211 24 24 CYS N N 118.287 0.023 1 212 25 25 ALA H H 8.857 0.004 1 213 25 25 ALA HA H 4.631 0.003 1 214 25 25 ALA HB H 1.378 0.004 1 215 25 25 ALA C C 176.712 0.0893 1 216 25 25 ALA CA C 50.702 0.183 1 217 25 25 ALA CB C 21.909 0.032 1 218 25 25 ALA N N 126.206 0.027 1 219 26 26 THR H H 8.283 0.005 1 220 26 26 THR HA H 3.932 0.001 1 221 26 26 THR HB H 4.067 0.002 1 222 26 26 THR HG2 H 1.033 0.007 1 223 26 26 THR C C 173.902 0.0893 1 224 26 26 THR CA C 63.575 0.135 1 225 26 26 THR CB C 69.358 0.031 1 226 26 26 THR N N 115.402 0.022 1 227 27 27 ASP H H 8.092 0.006 1 228 27 27 ASP HA H 4.603 0.004 1 229 27 27 ASP HB2 H 2.768 0.012 1 230 27 27 ASP HB3 H 2.426 0.009 1 231 27 27 ASP C C 175.654 0.0893 1 232 27 27 ASP CA C 52.456 0.0893 1 233 27 27 ASP CB C 38.865 0.0893 1 234 27 27 ASP N N 123.233 0.04 1 235 28 28 VAL H H 8.082 0.007 1 236 28 28 VAL HA H 3.886 0.002 1 237 28 28 VAL HB H 2.032 0.005 1 238 28 28 VAL HG1 H 0.808 0.002 1 239 28 28 VAL C C 176.171 0.0893 1 240 28 28 VAL CA C 63.755 0.1 1 241 28 28 VAL CB C 31.910 0.027 1 242 28 28 VAL N N 121.843 0.046 1 243 29 29 LEU H H 7.661 0.023 1 244 29 29 LEU HA H 4.205 0.004 1 245 29 29 LEU HB2 H 1.580 0.003 1 246 29 29 LEU HG H 1.473 0.002 1 247 29 29 LEU HD1 H 0.722 0.001 1 248 29 29 LEU HD2 H 0.769 0.008 1 249 29 29 LEU C C 177.427 0.0893 1 250 29 29 LEU CA C 55.411 0.124 1 251 29 29 LEU CB C 42.213 0.055 1 252 29 29 LEU N N 121.180 0.018 1 253 30 30 GLY H H 7.605 0.015 1 254 30 30 GLY HA2 H 3.870 0.001 1 255 30 30 GLY HA3 H 3.805 0.002 1 256 30 30 GLY C C 173.726 0.0893 1 257 30 30 GLY CA C 45.634 0.017 1 258 30 30 GLY N N 108.466 0.027 1 259 31 31 VAL H H 7.654 0.01 1 260 31 31 VAL HA H 3.962 0.005 1 261 31 31 VAL HB H 1.978 0.003 1 262 31 31 VAL HG1 H 0.777 0.003 1 263 31 31 VAL C C 175.940 0.0893 1 264 31 31 VAL CA C 62.743 0.02 1 265 31 31 VAL CB C 32.553 0.065 1 266 31 31 VAL N N 118.668 0.029 1 267 32 32 ALA H H 8.182 0.007 1 268 32 32 ALA HA H 4.163 0.002 1 269 32 32 ALA HB H 1.241 0.006 1 270 32 32 ALA C C 176.104 0.0893 1 271 32 32 ALA CA C 52.852 0.0893 1 272 32 32 ALA CB C 18.483 0.013 1 273 32 32 ALA N N 125.207 0.013 1 274 33 33 ASP H H 7.972 0.005 1 275 33 33 ASP HA H 5.143 0.003 1 276 33 33 ASP HB2 H 2.595 0.004 1 277 33 33 ASP HB3 H 2.470 0.006 1 278 33 33 ASP C C 173.927 0.0893 1 279 33 33 ASP CA C 52.646 0.0893 1 280 33 33 ASP CB C 41.531 0.114 1 281 33 33 ASP N N 116.159 0.055 1 282 34 34 LEU H H 9.029 0.01 1 283 34 34 LEU HA H 4.719 0.002 1 284 34 34 LEU HB2 H 1.309 0.006 1 285 34 34 LEU HG H 1.637 0.001 1 286 34 34 LEU HD1 H 0.699 0.002 1 287 34 34 LEU HD2 H 0.619 0.003 1 288 34 34 LEU C C 175.023 0.0893 1 289 34 34 LEU CA C 53.515 0.198 1 290 34 34 LEU CB C 46.334 0.006 1 291 34 34 LEU CD2 C 23.724 0.0893 1 292 34 34 LEU N N 121.125 0.031 1 293 35 35 ASP H H 8.560 0.015 1 294 35 35 ASP HA H 5.200 0.005 1 295 35 35 ASP HB2 H 2.369 0.001 1 296 35 35 ASP HB3 H 2.371 0.004 1 297 35 35 ASP C C 175.654 0.0893 1 298 35 35 ASP CA C 52.017 0.0893 1 299 35 35 ASP CB C 39.036 0.0893 1 300 35 35 ASP N N 119.432 0.017 1 301 36 36 CYS H H 9.252 0.012 1 302 36 36 CYS HA H 5.588 0.003 1 303 36 36 CYS HB2 H 3.168 0.009 1 304 36 36 CYS HB3 H 2.638 0.002 1 305 36 36 CYS C C 172.197 0.0893 1 306 36 36 CYS CA C 56.500 0.0893 1 307 36 36 CYS CB C 47.688 0.0893 1 308 36 36 CYS N N 123.732 0.013 1 309 37 37 ALA H H 8.971 0.005 1 310 37 37 ALA HA H 4.622 0.003 1 311 37 37 ALA HB H 1.261 0.004 1 312 37 37 ALA C C 176.427 0.0893 1 313 37 37 ALA CA C 51.080 0.155 1 314 37 37 ALA CB C 23.072 0.129 1 315 37 37 ALA N N 123.499 0.015 1 316 38 38 ASN H H 8.392 0.008 1 317 38 38 ASN HA H 4.706 0.001 1 318 38 38 ASN HB2 H 2.640 0.006 1 319 38 38 ASN HB3 H 2.524 0.004 1 320 38 38 ASN HD21 H 7.250 0.008 1 321 38 38 ASN HD22 H 6.364 0.002 1 322 38 38 ASN CA C 52.010 0.0893 1 323 38 38 ASN CB C 37.237 0.0893 1 324 38 38 ASN N N 119.022 0.031 1 325 38 38 ASN ND2 N 109.913 0.024 1 326 39 39 PRO HA H 4.897 0.002 1 327 39 39 PRO HB2 H 2.080 0.006 1 328 39 39 PRO HB3 H 2.204 0.003 1 329 39 39 PRO HG2 H 1.839 0.003 1 330 39 39 PRO HG3 H 1.914 0.004 1 331 39 39 PRO HD2 H 3.461 0.001 1 332 39 39 PRO HD3 H 3.948 0.002 1 333 40 40 PRO HA H 4.369 0.007 1 334 40 40 PRO HB2 H 1.970 0.004 1 335 40 40 PRO HB3 H 2.096 0.001 1 336 40 40 PRO HG2 H 1.778 0.001 1 337 40 40 PRO HG3 H 1.897 0.00493 1 338 40 40 PRO HD2 H 3.299 0.002 1 339 40 40 PRO C C 175.117 0.0893 1 340 40 40 PRO CA C 63.692 0.0893 1 341 40 40 PRO CB C 31.540 0.0893 1 342 41 41 ALA H H 7.437 0.004 1 343 41 41 ALA HA H 4.319 0.006 1 344 41 41 ALA HB H 1.275 0.002 1 345 41 41 ALA C C 177.008 0.0893 1 346 41 41 ALA CA C 52.049 0.172 1 347 41 41 ALA CB C 21.296 0.048 1 348 41 41 ALA N N 121.210 0.016 1 349 42 42 THR H H 7.722 0.007 1 350 42 42 THR HA H 4.040 0.002 1 351 42 42 THR HB H 3.980 0.005 1 352 42 42 THR HG2 H 1.049 0.002 1 353 42 42 THR C C 174.516 0.0893 1 354 42 42 THR CA C 62.266 0.129 1 355 42 42 THR CB C 69.245 0.097 1 356 42 42 THR N N 112.626 0.027 1 357 43 43 LEU H H 8.241 0.007 1 358 43 43 LEU HA H 4.218 0.004 1 359 43 43 LEU HB2 H 1.752 0.005 1 360 43 43 LEU HB3 H 1.030 0.004 1 361 43 43 LEU HG H 1.532 0.004 1 362 43 43 LEU HD1 H 0.254 0.003 1 363 43 43 LEU HD2 H 0.527 0.002 1 364 43 43 LEU C C 177.224 0.0893 1 365 43 43 LEU CA C 54.850 0.167 1 366 43 43 LEU CB C 42.829 0.061 1 367 43 43 LEU CG C 29.219 0.0893 1 368 43 43 LEU CD1 C 25.171 0.0893 1 369 43 43 LEU CD2 C 23.506 0.0893 1 370 43 43 LEU N N 124.996 0.02 1 371 44 44 ALA H H 8.307 0.027 1 372 44 44 ALA HA H 3.994 0.002 1 373 44 44 ALA HB H 1.064 0.003 1 374 44 44 ALA C C 176.952 0.0893 1 375 44 44 ALA CA C 54.760 0.0893 1 376 44 44 ALA CB C 19.858 0.0893 1 377 44 44 ALA N N 122.880 0.029 1 378 45 45 ASN H H 7.562 0.008 1 379 45 45 ASN HA H 3.201 0.003 1 380 45 45 ASN HB2 H 2.979 0.004 1 381 45 45 ASN HB3 H 2.704 0.005 1 382 45 45 ASN HD21 H 7.367 0.005 1 383 45 45 ASN HD22 H 6.735 0.003 1 384 45 45 ASN C C 174.939 0.0893 1 385 45 45 ASN CA C 51.962 0.12 1 386 45 45 ASN CB C 38.677 0.08 1 387 45 45 ASN N N 109.900 0.04 1 388 45 45 ASN ND2 N 114.566 0.014 1 389 46 46 ALA H H 8.254 0.006 1 390 46 46 ALA HA H 4.238 0.007 1 391 46 46 ALA HB H 1.356 0.003 1 392 46 46 ALA C C 179.488 0.0893 1 393 46 46 ALA CA C 55.920 0.103 1 394 46 46 ALA CB C 18.566 0.123 1 395 46 46 ALA N N 123.251 0.021 1 396 47 47 THR H H 7.860 0.005 1 397 47 47 THR HA H 3.989 0.004 1 398 47 47 THR HB H 3.854 0.001 1 399 47 47 THR HG2 H 1.054 0.005 1 400 47 47 THR C C 177.094 0.0893 1 401 47 47 THR CA C 66.110 0.121 1 402 47 47 THR CB C 68.619 0.103 1 403 47 47 THR N N 113.009 0.029 1 404 48 48 HIS H H 8.341 0.006 1 405 48 48 HIS HA H 4.575 0.001 1 406 48 48 HIS HB2 H 3.368 0.009 1 407 48 48 HIS HB3 H 3.041 0.005 1 408 48 48 HIS HD2 H 7.259 0.001 1 409 48 48 HIS HE1 H 8.468 0.001 1 410 48 48 HIS C C 177.395 0.0893 1 411 48 48 HIS CA C 58.355 0.042 1 412 48 48 HIS CB C 28.175 0.107 1 413 48 48 HIS N N 119.700 0.022 1 414 49 49 PHE H H 8.281 0.005 1 415 49 49 PHE HA H 4.697 0.001 1 416 49 49 PHE HB2 H 3.717 0.009 1 417 49 49 PHE HB3 H 3.296 0.005 1 418 49 49 PHE HD1 H 6.965 0.003 3 419 49 49 PHE HD2 H 6.965 0.003 3 420 49 49 PHE HE1 H 7.546 0.003 3 421 49 49 PHE HE2 H 7.546 0.003 3 422 49 49 PHE HZ H 7.358 0.003 1 423 49 49 PHE C C 176.454 0.0893 1 424 49 49 PHE CA C 58.114 0.121 1 425 49 49 PHE CB C 38.264 0.042 1 426 49 49 PHE N N 124.515 0.02 1 427 50 50 GLU H H 8.131 0.006 1 428 50 50 GLU HA H 3.756 0.006 1 429 50 50 GLU HB2 H 2.040 0.002 1 430 50 50 GLU HB3 H 2.100 0.002 1 431 50 50 GLU HG2 H 2.340 0.003 1 432 50 50 GLU HG3 H 2.383 0.006 1 433 50 50 GLU C C 179.004 0.0893 1 434 50 50 GLU CA C 59.311 0.107 1 435 50 50 GLU CB C 27.723 0.065 1 436 50 50 GLU N N 117.736 0.028 1 437 51 51 SER H H 8.453 0.007 1 438 51 51 SER HA H 4.086 0.003 1 439 51 51 SER HB2 H 3.807 0.008 1 440 51 51 SER C C 177.154 0.0893 1 441 51 51 SER CA C 61.698 0.0893 1 442 51 51 SER CB C 62.578 0.0893 1 443 51 51 SER N N 115.107 0.028 1 444 52 52 THR H H 8.216 0.004 1 445 52 52 THR HA H 3.933 0.002 1 446 52 52 THR HB H 4.328 0.004 1 447 52 52 THR HG2 H 1.130 0.003 1 448 52 52 THR C C 176.480 0.0893 1 449 52 52 THR CA C 67.192 0.0893 1 450 52 52 THR CB C 68.846 0.0893 1 451 52 52 THR N N 120.836 0.018 1 452 53 53 CYS H H 7.432 0.004 1 453 53 53 CYS HA H 4.471 0.004 1 454 53 53 CYS HB2 H 2.433 0.004 1 455 53 53 CYS HB3 H 2.349 0.003 1 456 53 53 CYS C C 177.175 0.0893 1 457 53 53 CYS CA C 54.547 0.064 1 458 53 53 CYS CB C 34.245 0.046 1 459 53 53 CYS N N 116.401 0.024 1 460 54 54 ALA H H 8.533 0.007 1 461 54 54 ALA HA H 4.274 0.003 1 462 54 54 ALA HB H 1.393 0.003 1 463 54 54 ALA C C 181.245 0.0893 1 464 54 54 ALA CA C 55.379 0.09 1 465 54 54 ALA CB C 18.166 0.079 1 466 54 54 ALA N N 124.634 0.021 1 467 55 55 ALA H H 7.745 0.006 1 468 55 55 ALA HA H 4.088 0.003 1 469 55 55 ALA HB H 1.465 0.003 1 470 55 55 ALA C C 179.001 0.0893 1 471 55 55 ALA CA C 54.775 0.056 1 472 55 55 ALA CB C 18.548 0.149 1 473 55 55 ALA N N 121.427 0.016 1 474 56 56 ILE H H 6.990 0.005 1 475 56 56 ILE HA H 4.535 0.003 1 476 56 56 ILE HB H 2.161 0.003 1 477 56 56 ILE HG12 H 1.213 0.008 1 478 56 56 ILE HG2 H 0.803 0.003 1 479 56 56 ILE HD1 H 0.705 0.006 1 480 56 56 ILE C C 176.196 0.0893 1 481 56 56 ILE CA C 60.529 0.186 1 482 56 56 ILE CB C 37.681 0.0893 1 483 56 56 ILE CG2 C 17.955 0.0893 1 484 56 56 ILE CD1 C 12.721 0.0893 1 485 56 56 ILE N N 108.656 0.042 1 486 57 57 GLY H H 7.772 0.005 1 487 57 57 GLY HA2 H 3.943 0.005 1 488 57 57 GLY HA3 H 3.734 0.006 1 489 57 57 GLY C C 174.849 0.0893 1 490 57 57 GLY CA C 46.388 0.111 1 491 57 57 GLY N N 109.651 0.036 1 492 58 58 GLN H H 7.832 0.005 1 493 58 58 GLN HA H 4.453 0.001 1 494 58 58 GLN HB2 H 1.413 0.007 1 495 58 58 GLN HB3 H 1.878 0.011 1 496 58 58 GLN HG2 H 2.175 0.005 1 497 58 58 GLN HG3 H 1.828 0.001 1 498 58 58 GLN HE21 H 6.502 0.003 1 499 58 58 GLN HE22 H 6.282 0.005 1 500 58 58 GLN C C 174.130 0.0893 1 501 58 58 GLN CA C 55.016 0.105 1 502 58 58 GLN CB C 32.675 0.0893 1 503 58 58 GLN N N 119.658 0.029 1 504 58 58 GLN NE2 N 110.327 0.022 1 505 59 59 ARG H H 8.567 0.005 1 506 59 59 ARG HA H 4.585 0.007 1 507 59 59 ARG HB2 H 1.559 0.004 1 508 59 59 ARG HG2 H 1.440 0.006 1 509 59 59 ARG HD2 H 3.019 0.004 1 510 59 59 ARG HD3 H 2.945 0.003 1 511 59 59 ARG HE H 6.923 0.009 1 512 59 59 ARG C C 175.786 0.0893 1 513 59 59 ARG CA C 54.140 0.085 1 514 59 59 ARG CB C 33.075 0.123 1 515 59 59 ARG CG C 26.797 0.0893 1 516 59 59 ARG CD C 43.330 0.0893 1 517 59 59 ARG CZ C 159.626 0.0893 1 518 59 59 ARG N N 117.707 0.038 1 519 59 59 ARG NE N 117.304 0.01 1 520 60 60 ALA H H 8.088 0.005 1 521 60 60 ALA HA H 4.416 0.007 1 522 60 60 ALA HB H -0.102 0.003 1 523 60 60 ALA C C 177.243 0.0893 1 524 60 60 ALA CA C 53.158 0.016 1 525 60 60 ALA CB C 17.700 0.046 1 526 60 60 ALA N N 127.042 0.025 1 527 61 61 ARG H H 9.003 0.005 1 528 61 61 ARG HA H 4.607 0.003 1 529 61 61 ARG HB2 H 1.637 0.005 1 530 61 61 ARG HG2 H 1.306 0.004 1 531 61 61 ARG HD2 H 2.905 0.002 1 532 61 61 ARG HD3 H 2.761 0.004 1 533 61 61 ARG HE H 6.822 0.014 1 534 61 61 ARG HH11 H 6.601 0.004 1 535 61 61 ARG HH21 H 6.605 0.001 1 536 61 61 ARG C C 174.338 0.0893 1 537 61 61 ARG CA C 53.678 0.114 1 538 61 61 ARG CB C 38.014 0.138 1 539 61 61 ARG CG C 26.413 0.0893 1 540 61 61 ARG CD C 43.464 0.0893 1 541 61 61 ARG CZ C 159.626 0.0893 1 542 61 61 ARG N N 122.338 0.018 1 543 61 61 ARG NE N 116.195 0.016 1 544 61 61 ARG NH1 N 73.296 0.004 1 545 62 62 CYS H H 8.600 0.006 1 546 62 62 CYS HA H 5.333 0.002 1 547 62 62 CYS HB2 H 3.465 0.005 1 548 62 62 CYS HB3 H 2.390 0.003 1 549 62 62 CYS C C 175.388 0.0893 1 550 62 62 CYS CA C 53.424 0.094 1 551 62 62 CYS CB C 40.648 0.08 1 552 62 62 CYS N N 118.740 0.017 1 553 63 63 CYS H H 9.506 0.004 1 554 63 63 CYS HA H 5.780 0.004 1 555 63 63 CYS HB2 H 2.930 0.006 1 556 63 63 CYS HB3 H 2.609 0.002 1 557 63 63 CYS C C 173.423 0.0893 1 558 63 63 CYS CA C 56.090 0.09 1 559 63 63 CYS CB C 48.789 0.062 1 560 63 63 CYS N N 122.402 0.013 1 561 64 64 LYS H H 8.402 0.006 1 562 64 64 LYS HA H 4.494 0.004 1 563 64 64 LYS HB2 H 1.352 0.007 1 564 64 64 LYS HB3 H 1.528 0.009 1 565 64 64 LYS HG2 H 0.861 0.003 1 566 64 64 LYS HD2 H 1.017 0.004 1 567 64 64 LYS HE2 H 2.609 0.005 1 568 64 64 LYS HE3 H 2.526 0.005 1 569 64 64 LYS HZ H 7.058 0.004 1 570 64 64 LYS C C 175.750 0.0893 1 571 64 64 LYS CA C 56.412 0.02 1 572 64 64 LYS CB C 33.966 0.11 1 573 64 64 LYS CE C 42.266 0.01 1 574 64 64 LYS N N 121.333 0.023 1 575 65 65 ASP H H 8.186 0.006 1 576 65 65 ASP HA H 4.427 0.005 1 577 65 65 ASP HB2 H 2.734 0.004 1 578 65 65 ASP HB3 H 2.614 0.004 1 579 65 65 ASP C C 174.807 0.0893 1 580 65 65 ASP CA C 53.382 0.073 1 581 65 65 ASP CB C 37.774 0.053 1 582 65 65 ASP N N 119.629 0.022 1 583 66 66 ASP H H 8.129 0.004 1 584 66 66 ASP HA H 4.617 0.002 1 585 66 66 ASP HB2 H 2.685 0.007 1 586 66 66 ASP C C 174.749 0.0893 1 587 66 66 ASP CA C 52.854 0.079 1 588 66 66 ASP CB C 38.160 0.074 1 589 66 66 ASP N N 119.457 0.015 1 590 67 67 VAL H H 7.629 0.006 1 591 67 67 VAL HA H 4.141 0.003 1 592 67 67 VAL HB H 2.017 0.001 1 593 67 67 VAL HG1 H 0.760 0.004 1 594 67 67 VAL CA C 62.053 0.181 1 595 67 67 VAL CB C 32.758 0.03 1 596 67 67 VAL N N 118.420 0.02 1 597 68 68 THR H H 7.867 0.007 1 598 68 68 THR HA H 4.218 0.004 1 599 68 68 THR HB H 4.044 0.005 1 600 68 68 THR HG2 H 1.005 0.004 1 601 68 68 THR C C 174.075 0.0893 1 602 68 68 THR CA C 61.849 0.151 1 603 68 68 THR CB C 69.913 0.086 1 604 68 68 THR N N 116.497 0.034 1 605 69 69 ASN H H 8.254 0.006 1 606 69 69 ASN HA H 4.679 0.001 1 607 69 69 ASN HB2 H 2.755 0.005 1 608 69 69 ASN HB3 H 2.619 0.001 1 609 69 69 ASN HD21 H 6.657 0.006 1 610 69 69 ASN HD22 H 7.295 0.00493 1 611 69 69 ASN C C 175.321 0.0893 1 612 69 69 ASN CA C 53.353 0.076 1 613 69 69 ASN CB C 39.226 0.056 1 614 69 69 ASN CG C 177.043 0.0893 1 615 69 69 ASN N N 121.438 0.09 1 616 69 69 ASN ND2 N 112.441 0.047 1 617 70 70 THR H H 7.996 0.006 1 618 70 70 THR HA H 4.207 0.002 1 619 70 70 THR HB H 4.653 0.005 1 620 70 70 THR HG2 H 1.042 0.005 1 621 70 70 THR C C 175.171 0.0893 1 622 70 70 THR CA C 62.024 0.148 1 623 70 70 THR CB C 69.781 0.053 1 624 70 70 THR N N 113.848 0.016 1 625 71 71 GLY H H 8.183 0.007 1 626 71 71 GLY HA2 H 3.825 0.002 1 627 71 71 GLY C C 173.994 0.0893 1 628 71 71 GLY CA C 45.709 0.085 1 629 71 71 GLY N N 110.965 0.043 1 630 72 72 ASN H H 8.006 0.012 1 631 72 72 ASN HA H 4.640 0.007 1 632 72 72 ASN HB2 H 2.654 0.004 1 633 72 72 ASN HB3 H 2.568 0.007 1 634 72 72 ASN C C 175.110 0.0893 1 635 72 72 ASN CA C 53.181 0.076 1 636 72 72 ASN CB C 39.251 0.075 1 637 72 72 ASN N N 118.764 0.046 1 638 73 73 SER H H 8.023 0.005 1 639 73 73 SER HA H 4.265 0.008 1 640 73 73 SER HB2 H 3.702 0.008 1 641 73 73 SER C C 173.687 0.0893 1 642 73 73 SER CA C 58.823 0.056 1 643 73 73 SER CB C 64.073 0.15 1 644 73 73 SER N N 115.560 0.027 1 645 74 74 PHE H H 7.628 0.005 1 646 74 74 PHE HA H 4.801 0.003 1 647 74 74 PHE HB2 H 2.943 0.002 1 648 74 74 PHE HB3 H 2.854 0.004 1 649 74 74 PHE HD1 H 6.997 0.002 3 650 74 74 PHE HD2 H 6.997 0.002 3 651 74 74 PHE HE1 H 7.159 0.004 3 652 74 74 PHE HE2 H 7.159 0.004 3 653 74 74 PHE C C 174.566 0.0893 1 654 74 74 PHE CA C 57.031 0.093 1 655 74 74 PHE CB C 40.378 0.074 1 656 74 74 PHE N N 119.446 0.015 1 657 75 75 LEU H H 8.832 0.011 1 658 75 75 LEU HA H 4.397 0.005 1 659 75 75 LEU HB2 H 1.386 0.005 1 660 75 75 LEU C C 175.529 0.0893 1 661 75 75 LEU CA C 54.435 0.0893 1 662 75 75 LEU CB C 44.724 0.03 1 663 75 75 LEU N N 123.571 0.012 1 664 76 76 ILE H H 7.982 0.006 1 665 76 76 ILE HA H 4.848 0.002 1 666 76 76 ILE HB H 1.666 0.007 1 667 76 76 ILE HG12 H 1.106 0.003 1 668 76 76 ILE HG13 H 1.409 0.002 1 669 76 76 ILE HG2 H 0.658 0.004 1 670 76 76 ILE HD1 H 0.713 0.006 1 671 76 76 ILE C C 176.138 0.0893 1 672 76 76 ILE CA C 60.540 0.173 1 673 76 76 ILE CB C 37.513 0.044 1 674 76 76 ILE CG2 C 17.590 0.0893 1 675 76 76 ILE CD1 C 13.949 0.0893 1 676 76 76 ILE N N 124.438 0.039 1 677 77 77 ILE H H 8.698 0.005 1 678 77 77 ILE HA H 4.361 0.007 1 679 77 77 ILE HB H 1.513 0.006 1 680 77 77 ILE HG12 H 1.028 0.003 1 681 77 77 ILE HG13 H 1.384 0.004 1 682 77 77 ILE HG2 H 0.832 0.002 1 683 77 77 ILE HD1 H 0.733 0.009 1 684 77 77 ILE C C 174.304 0.0893 1 685 77 77 ILE CA C 59.630 0.087 1 686 77 77 ILE CG2 C 17.751 0.0893 1 687 77 77 ILE CD1 C 14.068 0.0893 1 688 77 77 ILE N N 126.944 0.014 1 689 78 78 ASN H H 8.484 0.006 1 690 78 78 ASN HA H 4.676 0.002 1 691 78 78 ASN HB2 H 2.667 0.004 1 692 78 78 ASN HB3 H 2.586 0.003 1 693 78 78 ASN HD21 H 7.460 0.003 1 694 78 78 ASN HD22 H 6.772 0.002 1 695 78 78 ASN C C 176.799 0.0893 1 696 78 78 ASN CA C 54.689 0.126 1 697 78 78 ASN CB C 39.625 0.131 1 698 78 78 ASN CG C 176.462 0.004 1 699 78 78 ASN N N 125.299 0.016 1 700 78 78 ASN ND2 N 113.058 0.023 1 701 79 79 ALA H H 8.821 0.01 1 702 79 79 ALA HA H 3.745 0.003 1 703 79 79 ALA HB H 1.211 0.009 1 704 79 79 ALA C C 178.800 0.0893 1 705 79 79 ALA CA C 55.261 0.154 1 706 79 79 ALA CB C 18.374 0.136 1 707 79 79 ALA N N 128.349 0.04 1 708 80 80 ALA H H 8.323 0.008 1 709 80 80 ALA HA H 4.215 0.004 1 710 80 80 ALA HB H 1.307 0.004 1 711 80 80 ALA C C 178.412 0.0893 1 712 80 80 ALA CA C 53.787 0.047 1 713 80 80 ALA CB C 18.364 0.111 1 714 80 80 ALA N N 118.200 0.031 1 715 81 81 ASN H H 8.211 0.006 1 716 81 81 ASN HA H 4.823 0.004 1 717 81 81 ASN HB2 H 3.051 0.006 1 718 81 81 ASN HB3 H 2.944 0.006 1 719 81 81 ASN C C 174.199 0.0893 1 720 81 81 ASN CA C 53.760 0.089 1 721 81 81 ASN CB C 39.321 0.036 1 722 81 81 ASN N N 114.944 0.027 1 723 82 82 CYS H H 7.803 0.006 1 724 82 82 CYS HA H 5.595 0.003 1 725 82 82 CYS HB2 H 2.814 0.003 1 726 82 82 CYS HB3 H 2.587 0.006 1 727 82 82 CYS C C 171.921 0.0893 1 728 82 82 CYS CA C 56.438 0.108 1 729 82 82 CYS CB C 49.391 0.055 1 730 82 82 CYS N N 116.754 0.023 1 731 83 83 GLN H H 9.149 0.005 1 732 83 83 GLN HA H 4.523 0.003 1 733 83 83 GLN HB2 H 1.495 0.003 1 734 83 83 GLN HB3 H 1.377 0.007 1 735 83 83 GLN HG2 H 1.626 0.01 1 736 83 83 GLN HG3 H 1.637 0.02 1 737 83 83 GLN C C 175.349 0.0893 1 738 83 83 GLN CA C 53.823 0.077 1 739 83 83 GLN CB C 32.507 0.148 1 740 83 83 GLN N N 119.025 0.043 1 741 84 84 THR H H 8.357 0.006 1 742 84 84 THR HA H 3.851 0.001 1 743 84 84 THR HB H 4.245 0.002 1 744 84 84 THR HG2 H 1.156 0.007 1 745 84 84 THR CA C 61.506 0.0893 1 746 84 84 THR CB C 69.640 0.0893 1 747 84 84 THR N N 120.638 0.015 1 748 85 85 PRO HA H 4.423 0.005 1 749 85 85 PRO HB2 H 2.432 0.005 1 750 85 85 PRO HB3 H 2.101 0.003 1 751 85 85 PRO HG2 H 1.910 0.006 1 752 85 85 PRO HG3 H 1.748 0.005 1 753 85 85 PRO HD2 H 3.296 0.002 1 754 85 85 PRO HD3 H 3.919 0.003 1 755 85 85 PRO C C 175.886 0.0893 1 756 85 85 PRO CA C 62.703 0.079 1 757 85 85 PRO CB C 32.483 0.078 1 758 86 86 ALA H H 8.639 0.007 1 759 86 86 ALA HA H 4.100 0.001 1 760 86 86 ALA HB H 1.309 0.034 1 761 86 86 ALA C C 178.717 0.0893 1 762 86 86 ALA CA C 53.583 0.164 1 763 86 86 ALA CB C 18.598 0.142 1 764 86 86 ALA N N 125.498 0.032 1 765 87 87 GLY H H 8.417 0.065 1 766 87 87 GLY HA2 H 4.018 0.002 1 767 87 87 GLY HA3 H 3.641 0.002 1 768 87 87 GLY C C 173.932 0.0893 1 769 87 87 GLY CA C 45.568 0.116 1 770 87 87 GLY N N 109.437 0.037 1 771 88 88 LEU H H 7.534 0.01 1 772 88 88 LEU HA H 4.381 0.002 1 773 88 88 LEU HB2 H 1.449 0.013 1 774 88 88 LEU HG H 1.366 0.001 1 775 88 88 LEU HD1 H 0.662 0.005 1 776 88 88 LEU CA C 53.569 0.0893 1 777 88 88 LEU CB C 42.583 0.0893 1 778 88 88 LEU N N 121.410 0.054 1 stop_ save_ save_heteronuclear_T1_list _Saveframe_category T1_relaxation _Details . loop_ _Sample_label $sample_new_1 $sample_new_2 stop_ _Sample_conditions_label $NChi2_1 _Spectrometer_frequency_1H 600.1299339 _T1_coherence_type Nz _T1_value_units s _Mol_system_component_name Nchi2 _Text_data_format . _Text_data . loop_ _T1_ID _Residue_seq_code _Residue_label _Atom_name _T1_value _T1_value_error 1 63 CYS N 0.487236751205 0.0294303622620 2 22 GLN N 0.383806585750 0.0279367066022 3 83 GLN N 0.416892732250 0.0222979920344 4 24 CYS N 0.431641006093 0.0233379477292 5 61 ARG N 0.385034498206 0.0273171614710 6 37 ALA N 0.433587912520 0.0268425684001 7 25 ALA N 0.433263731058 0.0159021895158 8 21 ALA N 0.460640749430 0.0190414962321 9 86 ALA N 0.474363334395 0.0162460149525 10 57 GLY N 0.375572675478 0.0201676051625 11 71 GLY N 0.564198332144 0.0145549247849 12 16 GLY N 0.572504977491 0.0259401764146 13 64 LYS N 0.448004627977 0.0254504584414 14 84 THR N 0.481156803419 0.0260160787329 15 79 ALA N 0.508753714094 0.0438054033508 16 34 LEU N 0.376130619243 0.0330120806650 17 54 ALA N 0.472042564934 0.0299037151574 18 78 ASN N 0.445968799120 0.0228149297876 19 75 LEU N 0.481917511215 0.0517342065267 20 43 LEU N 0.526339506917 0.0253809907037 21 60 ALA N 0.406858039050 0.0277201194011 22 82 CYS N 0.421927875481 0.0211255856806 23 18 TYR N 0.475931945984 0.0131588392355 24 49 PHE N 0.407967810035 0.0235873641155 25 45 ASN N 0.495070896002 0.0195724904035 26 6 GLU N 1.003963020740 0.0252312725071 27 27 ASP N 0.507717404929 0.0556361222971 28 3 ALA N 1.363510326240 0.0626550194133 29 70 THR N 0.647194278995 0.0222561222520 30 8 GLN N 0.865834398775 0.0159557084503 31 48 HIS N 0.427612029239 0.0207645110649 32 32 ALA N 0.536269809316 0.0135402552515 33 41 ALA N 0.533525052617 0.0243885335144 34 69 ASN N 0.622093316875 0.0329547589656 35 26 THR N 0.511525221921 0.0313278151696 36 23 CYS N 0.438843704493 0.0399079578237 37 31 VAL N 0.665691215624 0.0283273894466 38 76 ILE N 0.558123170746 0.0381194044097 39 28 VAL N 0.562745915155 0.0478418631928 40 52 THR N 0.467368738685 0.0279032056123 41 46 ALA N 0.433073336077 0.0205631039857 42 42 THR N 0.607393385134 0.0143214803982 43 12 THR N 0.477156019506 0.0361566662099 44 7 ARG N 0.993635060788 0.0502593207899 45 5 MET N 1.048849684210 0.0210742544052 46 4 ALA N 1.284245185180 0.0163803023820 47 73 SER N 0.666245356059 0.0248259029272 48 72 ASN N 0.710566582412 0.0265436650918 49 58 GLN N 0.492716975055 0.0225338190405 50 66 ASP N 0.588544187674 0.0241475839278 51 30 GLY N 0.616912018749 0.0259081421208 52 53 CYS N 0.442847932988 0.0248146655479 53 20 THR N 0.433893996021 0.0395740591649 54 11 TYR N 0.618019730699 0.0188630975542 55 38 ASN N 0.443322841204 0.0201756249028 56 88 LEU N 0.539046624925 0.0152476588420 57 44 ALA N 0.508910999689 0.0349244890744 58 15 SER N 0.550092459066 0.0185580566253 59 50 GLU N 0.446087567003 0.0184411605863 60 62 CYS N 0.415688455660 0.0351136617099 61 65 ASP N 0.529754704342 0.0224359675988 62 81 ASN N 0.377870842224 0.0114086954605 63 55 ALA N 0.468117786149 0.0121452226066 64 35 ASP N 0.441328548868 0.0188101668151 65 56 ILE N 0.436339425414 0.0305243861726 66 47 THR N 0.451872495435 0.0205726403232 67 68 THR N 0.555337841121 0.0135678851411 68 80 ALA N 0.493642605354 0.0268485453348 69 19 GLY N 0.470549062010 0.0176999497781 70 9 VAL N 0.815507518934 0.0321779384131 71 59 ARG N 0.425358795679 0.0254242715354 72 67 VAL N 0.585268720945 0.0120064177382 73 51 SER N 0.425511599017 0.0240273028688 74 74 PHE N 0.571980054426 0.0216723210130 75 29 LEU N 0.507629656906 0.0263055377104 76 77 ILE N 0.462622451225 0.0341833220454 77 87 GLY N 0.547810145952 0.0218046825958 78 36 CYS N 0.398429424113 0.0324612267692 79 14 CYS N 0.447565867392 0.0372568367445 80 33 ASP N 0.567336731065 0.0588308972114 stop_ save_ save_heteronuclear_T2_list _Saveframe_category T2_relaxation _Details . loop_ _Sample_label $sample_new_1 $sample_new_2 stop_ _Sample_conditions_label $NChi2_1 _Spectrometer_frequency_1H 600.1300698 _T2_coherence_type SQ _T2_value_units ms _Mol_system_component_name Nchi2 _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 63 CYS N 116.3528780210 20.06033442070 . . 2 22 GLN N 178.3396479750 33.60445204050 . . 3 83 GLN N 127.1236258410 13.27269216950 . . 4 24 CYS N 165.4638998170 24.47576835770 . . 5 61 ARG N 171.1718059120 49.52905907780 . . 6 37 ALA N 162.3230267190 20.26348898990 . . 7 25 ALA N 164.0784966670 12.23427765900 . . 8 21 ALA N 84.4647891833 17.75079414990 . . 9 86 ALA N 179.9921656080 20.23938020560 . . 10 57 GLY N 160.5844982250 18.57914685730 . . 11 71 GLY N 290.5035981460 46.54390735050 . . 12 16 GLY N 322.3488683400 133.19849662800 . . 13 64 LYS N 154.1159017820 9.26696142567 . . 14 84 THR N 183.3656148640 11.46873542250 . . 15 79 ALA N 85.1768216060 8.92439954686 . . 16 34 LEU N 267.1075807450 118.19965510300 . . 17 54 ALA N 205.7145344480 19.69827856320 . . 18 78 ASN N 134.8712550960 16.10664846710 . . 19 75 LEU N 314.5257440000 128.24267866700 . . 20 43 LEU N 302.5938582490 93.53301977570 . . 21 60 ALA N 114.9130655570 7.42089552019 . . 22 82 CYS N 147.3046405260 7.82904886147 . . 23 18 TYR N 179.1252737880 20.00315524960 . . 24 49 PHE N 127.0594074550 6.65383759657 . . 25 45 ASN N 82.7501786416 7.65454587021 . . 26 6 GLU N 802.4879550690 135.38831262600 . . 27 27 ASP N 140.1921203530 2.53271692514 . . 28 3 ALA N 1751.4433393600 1956.69340709000 . . 29 70 THR N 333.4788613560 46.38917241190 . . 30 8 GLN N 488.4335102740 137.26339565800 . . 31 48 HIS N 191.9438774170 27.81199093330 . . 32 32 ALA N 197.9301964240 19.30504334650 . . 33 41 ALA N 196.6236912520 19.48257712580 . . 34 69 ASN N 431.2269847540 114.22383837200 . . 35 26 THR N 128.9175488710 11.86718387390 . . 36 23 CYS N 180.1008814150 28.07626428170 . . 37 31 VAL N 314.8559935950 28.03663917950 . . 38 76 ILE N 204.2575538540 45.47357539890 . . 39 28 VAL N 169.0634081960 15.55037356280 . . 40 52 THR N 96.4906714939 6.23077874652 . . 41 46 ALA N 240.4773220600 81.61244613310 . . 42 42 THR N 239.1840801430 26.64274366050 . . 43 12 THR N 107.9400473040 20.62889532360 . . 44 7 ARG N 450.9161484850 154.09106721900 . . 45 5 MET N 624.0832276170 309.15775578100 . . 46 4 ALA N 1283.3626736600 535.81027982100 . . 47 73 SER N 329.6695063750 84.87033233820 . . 48 72 ASN N 223.6852154770 49.00794528760 . . 49 58 GLN N 123.8108531660 13.62229053110 . . 50 66 ASP N 167.6366362570 24.72859708170 . . 51 30 GLY N 238.1483184600 77.58907689020 . . 52 53 CYS N 127.6910854710 14.34727715970 . . 53 20 THR N 80.7728665495 6.72105012694 . . 54 11 TYR N 273.2208856600 73.10998835430 . . 55 38 ASN N 188.4984313910 28.27077515690 . . 56 88 LEU N 214.0858120290 62.34147289260 . . 57 44 ALA N 194.5616235490 24.66836343160 . . 58 15 SER N 219.9317605180 30.63495705810 . . 59 50 GLU N 107.7421109350 6.11678048309 . . 60 62 CYS N 179.6710432830 30.90916130520 . . 61 65 ASP N 201.2448362850 24.03976407830 . . 62 81 ASN N 144.4971660850 20.20008698940 . . 63 55 ALA N 200.2273563280 10.55079026850 . . 64 35 ASP N 161.8565557870 22.53301423980 . . 65 56 ILE N 51.6089435483 14.65110653610 . . 66 47 THR N 153.3814016330 6.71760512293 . . 67 68 THR N 330.8783153570 88.67780111870 . . 68 80 ALA N 102.9370993210 9.58120126626 . . 69 19 GLY N 102.9503542050 39.12624743630 . . 70 9 VAL N 412.8476966820 60.23187044040 . . 71 59 ARG N 121.6564969940 11.28303700730 . . 72 67 VAL N 223.9623552660 42.63645434560 . . 73 51 SER N 145.2721879000 10.82077042970 . . 74 74 PHE N 146.1864712330 20.95783237430 . . 75 29 LEU N 160.4269614370 17.43183389500 . . 76 77 ILE N 133.8609050250 20.38025173670 . . 77 87 GLY N 276.3173034620 105.08369619300 . . 78 36 CYS N 80.0106336898 14.81834886810 . . 79 14 CYS N 117.4661324650 9.05422838599 . . 80 33 ASP N 197.9950347350 33.37763123740 . . stop_ save_ save_heteronuclear_noe_list _Saveframe_category heteronuclear_NOE _Details . loop_ _Experiment_label HETERONOE stop_ loop_ _Sample_label $sample_new_1 stop_ _Sample_conditions_label $NChi2_1 _Spectrometer_frequency_1H 600 _Mol_system_component_name Nchi2 _Atom_one_atom_name H _Atom_two_atom_name N _Heteronuclear_NOE_value_type peak_height _NOE_reference_value . _NOE_reference_description . _Text_data_format . _Text_data . loop_ _Residue_seq_code _Residue_label _Heteronuclear_NOE_value _Heteronuclear_NOE_value_error 46 ALA 1.360939957730 0.7482718364490 41 ALA 1.695926910690 1.5416104533400 19 GLY 2.873975090550 4.6888967539900 79 ALA 1.777148820880 2.7791696668900 34 LEU 2.084806439280 3.4276943045200 16 GLY 1.471184727200 0.7266322634610 9 VAL 1.210928112070 0.4050572732780 49 PHE 1.546658646610 1.1788893044900 76 ILE 2.267459868750 1.8884703095300 77 ILE 1.794313526050 2.7013554433600 18 TYR 1.733737990400 0.9354077667980 54 ALA 1.846145918250 1.3571744215500 30 GLY 1.536707499750 0.8879205462600 33 ASP 1.660237881360 0.8463715003500 25 ALA 1.799703359540 2.0835260114100 7 ARG 1.042946730900 0.2927384614680 63 CYS 2.224895894530 3.8016953801400 21 ALA 1.685200224050 2.0263850978900 22 GLN 2.315538222010 4.0108804598600 69 ASN 1.241684188700 0.4823417656450 24 CYS 2.271070610530 3.5535805581900 81 ASN 1.980199486880 1.6412412863400 15 SER 1.630024918950 0.8017792335870 70 THR 1.426607687170 0.5896690970060 50 GLU 1.672505261360 0.9139428966030 23 CYS 2.265244948820 2.8739549275500 86 ALA 1.439739845740 0.8414027195340 78 ASN 1.347857991760 0.9854040270840 37 ALA 2.162162861400 3.0523662891200 65 ASP 1.489630196590 0.5970801935210 59 ARG 1.654562747210 1.7835962453500 5 MET 0.923362072311 0.1237749681910 26 THR 1.336902040590 0.9858917890900 51 SER 1.467421646640 0.9328386193070 47 THR 1.825665392740 0.9152803958040 20 THR 2.157663293050 3.1972367676600 3 ALA 0.845666977658 0.0897842367202 56 ILE 1.687923416480 2.8485543540200 87 GLY 1.907507857690 1.3279656529100 31 VAL 1.180507003950 0.4122607087980 27 ASP 2.091306309300 1.8948482681700 57 GLY 2.116000251020 1.7511794893800 8 GLN 1.067640674050 0.3139461209200 4 ALA 0.872479729973 0.1020081259420 52 THR 1.693835226750 1.2960640769400 48 HIS 1.596802762290 1.0703502825500 29 LEU 1.370613464720 0.7706820860980 14 CYS 2.006390261360 2.6933920426800 32 ALA 1.528804797010 0.6228961840670 28 VAL 1.665011309350 0.7837005859790 38 ASN 1.629641903460 0.9519521333190 74 PHE 1.437753815700 0.7999031020770 55 ALA 1.606046317660 0.6303330689210 42 THR 1.396708148360 0.5270160042280 60 ALA 1.518564577100 0.9056524143810 61 ARG 2.148396733960 2.9925536291600 75 LEU 1.884485204020 2.8789129546600 6 GLU 0.973506155164 0.1524270269080 84 THR 1.251038854190 0.5617795023520 82 CYS 2.211291883980 2.1169552550800 64 LYS 1.584488730820 1.1648466472500 12 THR 1.690635888500 1.6665448744700 35 ASP 1.638510721210 1.3898852042500 71 GLY 1.339773190490 0.4257467543660 58 GLN 1.899250141000 1.3924087136200 53 CYS 1.825999216590 1.7922029789900 68 THR 1.285959216510 0.5446296954190 80 ALA 1.734537160840 1.1706793215100 36 CYS 2.434293112710 7.8419239683200 44 ALA 1.561322767300 1.0292045284600 43 LEU 1.260409543800 0.7646938482900 73 SER 1.611669952100 0.6349179793200 72 ASN 1.271036171710 0.8478835253320 11 TYR 1.427670412630 0.6645929403110 67 VAL 1.326799647760 0.5332336658100 88 LEU 1.235698532780 0.5727888568880 62 CYS 1.615557701170 1.6436266746700 83 GLN 1.785341285390 2.0651479883400 66 ASP 1.558871443710 0.6938233646020 45 ASN 1.711930268530 1.5333059275600 stop_ save_