data_5792 #Corrected using PDB structure: 1EW4A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 90 F HA 4.15 3.27 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 35 C CB 29.08 34.25 # 75 D CB 38.78 44.57 # 76 L CB 31.58 43.11 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.01 -0.25 -0.12 -0.03 -0.56 -0.02 # #bmr5792.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5792.str file): #HA CA CB CO N HN #N/A -0.18 -0.18 -0.03 -0.56 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.12 +/-0.17 +/-0.13 +/-0.38 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.915 0.980 0.990 0.896 0.869 0.695 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.151 0.632 0.805 0.659 1.910 0.348 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of the 1H, 15N and 13C resonances of E. coli frataxin orthologue, CyaY ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nair Margie . . 2 Adinolfi Salvatore . . 3 Kelly Geoff . . 4 Frenkiel Thomas . . 5 Pastore Annalisa . . stop_ _BMRB_accession_number 5792 _BMRB_flat_file_name bmr5792.str _Entry_type new _Submission_date 2003-05-06 _Accession_date 2003-05-06 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 587 '15N chemical shifts' 116 '13C chemical shifts' 434 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2004-06-24 update author "corrections of shifts" 2003-10-16 original author "original release" stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Letter to the Editor: NMR assignment of the 1H, 15N and 13C resonances of E. coli frataxin orthologue, CyaY ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 22874492 _PubMed_ID 14512742 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Nair Margie . . 2 Adinolfi Salvatore . . 3 Kelly Geoff . . 4 Frenkiel Thomas A. . 5 Pastore Annalisa . . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 27 _Journal_issue 4 _Page_first 403 _Page_last 404 _Year 2003 loop_ _Keyword "Friedrich ataxia" frataxin CyaY "Escherichia coli" stop_ save_ ################################## # Molecular system description # ################################## save_system_CyaY _Saveframe_category molecular_system _Mol_system_name CyaY _Abbreviation_common CyaY _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "CyaY monomer" $CyaY_monomer stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1EW4 ? "Crystal structure of the CyaY protein" stop_ save_ ######################## # Monomeric polymers # ######################## save_CyaY_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Escherichia coli CyaY" _Name_variant . _Abbreviation_common CyaY _Molecular_mass 12415 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 109 _Mol_residue_sequence ; GAMGNDSEFHRLADQLWLTI EERLDDWDGDSDIDCEINGG VLTITFENGSKIIINRQEPL HQVWLATKQGGYHFDLKGDE WICDRSGETFWDLLEQAATQ QAGETVSFR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -3 GLY 2 -2 ALA 3 1 MET 4 -1 GLY 5 2 ASN 6 3 ASP 7 4 SER 8 5 GLU 9 6 PHE 10 7 HIS 11 8 ARG 12 9 LEU 13 10 ALA 14 11 ASP 15 12 GLN 16 13 LEU 17 14 TRP 18 15 LEU 19 16 THR 20 17 ILE 21 18 GLU 22 19 GLU 23 20 ARG 24 21 LEU 25 22 ASP 26 23 ASP 27 24 TRP 28 25 ASP 29 26 GLY 30 27 ASP 31 28 SER 32 29 ASP 33 30 ILE 34 31 ASP 35 32 CYS 36 33 GLU 37 34 ILE 38 35 ASN 39 36 GLY 40 37 GLY 41 38 VAL 42 39 LEU 43 40 THR 44 41 ILE 45 42 THR 46 43 PHE 47 44 GLU 48 45 ASN 49 46 GLY 50 47 SER 51 48 LYS 52 49 ILE 53 50 ILE 54 51 ILE 55 52 ASN 56 53 ARG 57 54 GLN 58 55 GLU 59 56 PRO 60 57 LEU 61 58 HIS 62 59 GLN 63 60 VAL 64 61 TRP 65 62 LEU 66 63 ALA 67 64 THR 68 65 LYS 69 66 GLN 70 67 GLY 71 68 GLY 72 69 TYR 73 70 HIS 74 71 PHE 75 72 ASP 76 73 LEU 77 74 LYS 78 75 GLY 79 76 ASP 80 77 GLU 81 78 TRP 82 79 ILE 83 80 CYS 84 81 ASP 85 82 ARG 86 83 SER 87 84 GLY 88 85 GLU 89 86 THR 90 87 PHE 91 88 TRP 92 89 ASP 93 90 LEU 94 91 LEU 95 92 GLU 96 93 GLN 97 94 ALA 98 95 ALA 99 96 THR 100 97 GLN 101 98 GLN 102 99 ALA 103 100 GLY 104 101 GLU 105 102 THR 106 103 VAL 107 104 SER 108 105 PHE 109 106 ARG stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1EW4 "A Chain A, Crystal Structure Of EscherichiaColi Cyay Protein Reveals A Novel Fold For The FrataxinFamily" 102.83 106 100 100 1e-58 DBJ BAB38160.1 "hypothetical protein [Escherichia coliO157:H7]" 102.83 106 99 99 4e-57 EMBL CAA47281.1 "cyaY [Escherichia coli]" 102.83 106 100 100 1e-58 GenBank AAA67603.1 f106 102.83 106 100 100 1e-58 GenBank AAC76810.1 "orf, hypothetical protein; conservedhypothetical protein [Escherichia coli K12]" 102.83 106 100 100 1e-58 GenBank AAG58999.1 "orf, hypothetical protein [Escherichiacoli O157:H7 EDL933]" 102.83 106 99 99 4e-57 GenBank AAN45316.1 "orf, conserved hypothetical protein[Shigella flexneri 2a str. 301]" 102.83 106 99 99 4e-57 GenBank AAN83159.1 "CyaY protein [Escherichia coli CFT073]" 102.83 106 98 98 2e-57 PIR S30697 "cyaY protein - Escherichia coli (strain K-12)" 102.83 106 100 100 1e-58 PIR A91221 "hypothetical protein ECs4738 [imported] -Escherichia coli (strain O157:H7, substrain RIMD0509952)" 102.83 106 99 99 4e-57 PIR C86067 "hypothetical protein cyaY [imported] -Escherichia coli (strain O157:H7, substrain EDL933)" 102.83 106 99 99 4e-57 REF NP_418251.1 "orf, hypothetical protein; conservedhypothetical protein [Escherichia coli K12]" 102.83 106 100 100 1e-58 REF NP_290435.1 "orf, hypothetical protein [Escherichiacoli O157:H7 EDL933]" 102.83 106 99 99 4e-57 REF NP_312764.1 "hypothetical protein ECs4738[Escherichia coli O157:H7]" 102.83 106 99 99 4e-57 REF NP_709609.1 "orf, conserved hypothetical protein[Shigella flexneri 2a str. 301]" 102.83 106 99 99 4e-57 REF NP_756585.1 "CyaY protein [Escherichia coli CFT073]" 102.83 106 98 98 2e-57 SWISS-PROT P27838 "CYAY_ECOLI CyaY protein" 102.83 106 100 100 1e-58 SWISS-PROT Q83IX2 "CYAY_SHIFL CyaY protein" 102.83 106 99 99 4e-57 SWISS-PROT Q8XAP0 "CYAY_ECO57 CyaY protein" 102.83 106 99 99 4e-57 SWISS-PROT Q8FBN9 "CYAY_ECOL6 CyaY protein" 102.83 106 98 98 2e-57 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $CyaY_monomer "E. coli" 562 Eubacteria . Escherichia coli 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 $CyaY_monomer 'recombinant technology' "E. coli" Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CyaY_monomer . mM 1 2 "[U-15N]" stop_ save_ save_13C_sample _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $CyaY_monomer . mM 1 2 "[U-13C; U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_XEASY _Saveframe_category software _Name XEASY _Version 1.2 loop_ _Task "peak assignment" stop_ _Citation_label $ref-1 save_ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Task "spectral processing" stop_ _Citation_label $ref-2 save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UnityPlus _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Unity _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 600 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model Inova _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H-1H-15N NOESY-HSQC 1H-1H-13C TOCSY-HSQC 3D HNHA 3D HNHB 3D HNCA 3D HN(CO)CA 3D HNC0 3D CBCA(CO)NH 1H-1H-13C HCCH-TOCSY 1H-1H-13C NOESY-HSQC HCC(CO)NH ; save_ ####################### # Sample conditions # ####################### save_condition_set-1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH* 7 0.2 n/a temperature 298 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 0.0 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_CSR1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $15N_sample $13C_sample stop_ _Sample_conditions_label $condition_set-1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "CyaY monomer" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 ALA CA C 52.82 0.05 1 2 2 ALA CB C 19.22 0.05 1 3 2 ALA C C 177.97 0.05 1 4 3 MET N N 118.74 0.05 1 5 3 MET H H 8.65 0.02 1 6 3 MET CA C 55.52 0.05 1 8 3 MET CG C 30.92 0.05 1 11 4 GLY H H 8.39 0.02 1 13 4 GLY HA2 H 3.96 0.02 1 14 4 GLY HA3 H 3.96 0.02 1 15 6 ASP CA C 56.02 0.05 1 16 6 ASP CB C 40.72 0.05 1 17 6 ASP C C 176.57 0.05 1 18 7 SER N N 115.04 0.05 1 19 7 SER H H 8.29 0.02 1 20 7 SER CA C 60.32 0.05 1 21 7 SER HA H 4.36 0.02 1 22 7 SER CB C 63.02 0.05 1 23 7 SER HB2 H 4.01 0.02 1 24 7 SER HB3 H 4.01 0.02 1 25 7 SER C C 176.47 0.05 1 26 8 GLU N N 123.64 0.05 1 27 8 GLU H H 8.33 0.02 1 28 8 GLU CA C 58.52 0.05 1 29 8 GLU HA H 4.25 0.02 1 30 8 GLU CB C 29.22 0.05 1 31 8 GLU HB2 H 2.01 0.02 1 32 8 GLU HB3 H 2.01 0.02 1 33 8 GLU CG C 35.82 0.05 1 34 8 GLU HG2 H 2.27 0.02 1 35 8 GLU HG3 H 2.27 0.02 1 36 8 GLU C C 177.37 0.05 1 37 9 PHE N N 118.64 0.05 1 38 9 PHE H H 7.86 0.02 1 39 9 PHE CA C 60.92 0.05 1 40 9 PHE HA H 4.19 0.02 1 41 9 PHE CB C 38.32 0.05 1 42 9 PHE HB2 H 2.69 0.02 1 43 9 PHE HB3 H 2.69 0.02 1 44 9 PHE HD1 H 6.78 0.02 1 45 9 PHE HD2 H 6.78 0.02 1 46 9 PHE HE1 H 6.82 0.02 1 47 9 PHE HE2 H 6.82 0.02 1 48 9 PHE CD1 C 128.02 0.05 1 49 9 PHE CE1 C 130.62 0.05 1 50 9 PHE CZ C 132.72 0.05 1 51 9 PHE HZ H 7.28 0.02 1 52 9 PHE C C 175.97 0.05 1 53 10 HIS N N 116.04 0.05 1 54 10 HIS H H 7.91 0.02 1 55 10 HIS CA C 59.92 0.05 1 56 10 HIS HA H 3.66 0.02 1 57 10 HIS CB C 30.02 0.05 1 58 10 HIS HB2 H 2.94 0.02 1 59 10 HIS HB3 H 2.94 0.02 1 60 10 HIS CD2 C 118.42 0.05 1 61 10 HIS CE1 C 137.92 0.05 1 62 10 HIS HD2 H 7.04 0.02 1 63 10 HIS HE1 H 7.71 0.02 1 64 10 HIS C C 177.37 0.05 1 65 11 ARG N N 119.54 0.05 1 66 11 ARG H H 8.04 0.02 1 67 11 ARG CA C 59.42 0.05 1 68 11 ARG HA H 3.97 0.02 1 69 11 ARG CB C 30.22 0.05 1 70 11 ARG HB2 H 1.73 0.02 2 71 11 ARG HB3 H 1.91 0.02 2 72 11 ARG CG C 27.22 0.05 1 73 11 ARG HG2 H 1.51 0.02 1 74 11 ARG HG3 H 1.51 0.02 1 75 11 ARG CD C 43.02 0.05 1 76 11 ARG HD2 H 3.30 0.02 1 77 11 ARG HD3 H 3.30 0.02 1 78 11 ARG C C 179.77 0.05 1 79 12 LEU N N 119.74 0.05 1 80 12 LEU H H 8.24 0.02 1 81 12 LEU CA C 57.52 0.05 1 82 12 LEU HA H 4.18 0.02 1 83 12 LEU CB C 41.52 0.05 1 84 12 LEU HB2 H 1.57 0.02 2 85 12 LEU HB3 H 1.93 0.02 2 86 12 LEU CG C 25.02 0.05 1 87 12 LEU HG H 1.74 0.02 1 88 12 LEU HD1 H 0.81 0.02 2 89 12 LEU HD2 H 0.72 0.02 2 90 12 LEU CD1 C 21.92 0.05 1 91 12 LEU CD2 C 22.12 0.05 1 92 12 LEU C C 180.87 0.05 1 93 13 ALA N N 124.44 0.05 1 94 13 ALA H H 8.73 0.02 1 95 13 ALA CA C 55.02 0.05 1 96 13 ALA HA H 3.62 0.02 1 97 13 ALA HB H 0.30 0.02 1 98 13 ALA CB C 14.52 0.05 1 99 13 ALA C C 178.97 0.05 1 100 14 ASP N N 118.64 0.05 1 101 14 ASP H H 8.54 0.02 1 102 14 ASP CA C 57.52 0.05 1 103 14 ASP HA H 3.99 0.02 1 104 14 ASP CB C 39.22 0.05 1 105 14 ASP HB2 H 2.51 0.02 2 106 14 ASP HB3 H 2.94 0.02 2 107 14 ASP C C 178.67 0.05 1 108 15 GLN N N 118.04 0.05 1 109 15 GLN H H 7.45 0.02 1 111 15 GLN HA H 4.15 0.02 1 112 15 GLN CB C 28.22 0.05 1 113 15 GLN HB2 H 2.30 0.02 1 114 15 GLN HB3 H 2.30 0.02 1 115 15 GLN CG C 33.72 0.05 1 116 15 GLN HG2 H 2.62 0.02 2 117 15 GLN HG3 H 2.47 0.02 2 118 15 GLN NE2 N 111.80 0.05 1 119 15 GLN HE21 H 7.48 0.02 2 120 15 GLN HE22 H 6.89 0.02 2 121 15 GLN C C 178.67 0.05 1 122 16 LEU N N 120.64 0.05 1 123 16 LEU H H 7.53 0.02 1 124 16 LEU HA H 4.24 0.02 1 125 16 LEU CB C 41.52 0.05 1 126 16 LEU HB2 H 1.30 0.02 2 127 16 LEU HB3 H 1.91 0.02 2 128 16 LEU CG C 26.52 0.05 1 129 16 LEU HG H 1.54 0.02 1 130 16 LEU HD1 H -0.15 0.02 2 131 16 LEU HD2 H -0.66 0.02 2 132 16 LEU CD1 C 22.02 0.05 1 133 16 LEU CD2 C 22.22 0.05 1 134 16 LEU C C 177.97 0.05 1 135 17 TRP N N 121.34 0.05 1 136 17 TRP H H 8.38 0.02 1 137 17 TRP CA C 60.02 0.05 1 138 17 TRP HA H 3.89 0.02 1 139 17 TRP CB C 31.52 0.05 1 140 17 TRP HB2 H 3.33 0.02 1 141 17 TRP HB3 H 3.33 0.02 1 142 17 TRP CD1 C 127.32 0.05 1 143 17 TRP CE3 C 120.32 0.05 1 144 17 TRP NE1 N 126.30 0.05 1 145 17 TRP HD1 H 7.21 0.02 1 146 17 TRP HE3 H 7.63 0.02 1 147 17 TRP CZ3 C 121.12 0.05 1 148 17 TRP CZ2 C 114.82 0.05 1 149 17 TRP HE1 H 9.32 0.02 1 150 17 TRP HZ3 H 7.45 0.02 1 151 17 TRP CH2 C 125.32 0.05 1 152 17 TRP HZ2 H 6.44 0.02 1 153 17 TRP HH2 H 6.71 0.02 1 154 17 TRP C C 178.27 0.05 1 155 18 LEU N N 116.74 0.05 1 156 18 LEU H H 8.20 0.02 1 157 18 LEU CA C 57.82 0.05 1 158 18 LEU HA H 4.25 0.02 1 159 18 LEU CB C 42.02 0.05 1 160 18 LEU HB2 H 1.80 0.02 2 161 18 LEU HB3 H 1.31 0.02 2 162 18 LEU CG C 26.82 0.05 1 163 18 LEU HG H 1.74 0.02 1 164 18 LEU HD1 H 0.92 0.02 2 165 18 LEU HD2 H 0.34 0.02 2 166 18 LEU CD1 C 23.92 0.05 1 167 18 LEU CD2 C 24.32 0.05 1 168 18 LEU C C 179.27 0.05 1 169 19 THR N N 115.74 0.05 1 170 19 THR H H 8.10 0.02 1 171 19 THR CA C 66.92 0.05 1 172 19 THR HA H 4.04 0.02 1 173 19 THR CB C 68.82 0.05 1 174 19 THR HB H 4.58 0.02 1 175 19 THR HG2 H 1.18 0.02 1 176 19 THR CG2 C 21.62 0.05 1 177 19 THR C C 176.87 0.05 1 178 20 ILE N N 121.14 0.05 1 179 20 ILE H H 8.09 0.02 1 180 20 ILE CA C 65.92 0.05 1 181 20 ILE HA H 3.73 0.02 1 182 20 ILE CB C 37.82 0.05 1 183 20 ILE HB H 1.67 0.02 1 184 20 ILE HG2 H 0.69 0.02 1 185 20 ILE CG2 C 17.42 0.05 1 186 20 ILE HD1 H 0.34 0.02 1 187 20 ILE CD1 C 14.02 0.05 1 188 20 ILE C C 176.67 0.05 1 189 21 GLU N N 118.54 0.05 1 190 21 GLU H H 8.29 0.02 1 191 21 GLU CA C 59.92 0.05 1 192 21 GLU HA H 3.86 0.02 1 193 21 GLU CB C 30.02 0.05 1 194 21 GLU HB2 H 1.96 0.02 2 195 21 GLU HB3 H 2.17 0.02 2 196 21 GLU CG C 35.82 0.05 1 197 21 GLU HG2 H 2.14 0.02 1 198 21 GLU HG3 H 2.14 0.02 1 199 21 GLU C C 178.97 0.05 1 200 22 GLU N N 116.74 0.05 1 201 22 GLU H H 8.56 0.02 1 202 22 GLU CA C 59.42 0.05 1 203 22 GLU HA H 4.07 0.02 1 204 22 GLU CB C 29.52 0.05 1 205 22 GLU HB2 H 1.76 0.02 1 206 22 GLU HB3 H 1.76 0.02 1 207 22 GLU CG C 36.72 0.05 1 208 22 GLU HG2 H 2.15 0.02 1 209 22 GLU HG3 H 2.15 0.02 1 210 22 GLU C C 179.57 0.05 1 211 23 ARG N N 117.54 0.05 1 212 23 ARG H H 8.00 0.02 1 213 23 ARG CA C 57.72 0.05 1 214 23 ARG HA H 4.36 0.02 1 215 23 ARG CB C 29.32 0.05 1 216 23 ARG HB2 H 2.23 0.02 2 217 23 ARG HB3 H 2.04 0.02 2 218 23 ARG CG C 26.82 0.05 1 219 23 ARG HG2 H 1.55 0.02 2 220 23 ARG HG3 H 1.83 0.02 2 221 23 ARG CD C 42.32 0.05 1 222 23 ARG HD2 H 3.71 0.02 1 223 23 ARG HD3 H 3.71 0.02 1 224 23 ARG C C 178.37 0.05 1 225 24 LEU N N 115.94 0.05 1 226 24 LEU H H 8.20 0.02 1 227 24 LEU CA C 56.12 0.05 1 228 24 LEU HA H 4.43 0.02 1 229 24 LEU CB C 40.12 0.05 1 230 24 LEU HB2 H 1.90 0.02 1 231 24 LEU HB3 H 1.90 0.02 1 232 24 LEU CG C 26.32 0.05 1 233 24 LEU HG H 1.59 0.02 1 234 24 LEU HD1 H 0.68 0.02 2 235 24 LEU CD1 C 21.42 0.05 1 236 24 LEU C C 178.87 0.05 1 237 25 ASP N N 122.24 0.05 1 238 25 ASP H H 8.25 0.02 1 239 25 ASP CA C 56.72 0.05 1 240 25 ASP HA H 4.59 0.02 1 241 25 ASP CB C 40.82 0.05 1 242 25 ASP HB2 H 2.67 0.02 2 243 25 ASP HB3 H 2.92 0.02 2 244 25 ASP C C 176.97 0.05 1 245 26 ASP N N 117.74 0.05 1 246 26 ASP H H 7.54 0.02 1 247 26 ASP CA C 53.12 0.05 1 248 26 ASP HA H 4.83 0.02 1 249 26 ASP CB C 41.02 0.05 1 250 26 ASP HB2 H 2.53 0.02 2 251 26 ASP HB3 H 2.86 0.02 2 252 26 ASP C C 175.77 0.05 1 253 27 TRP N N 120.94 0.05 1 254 27 TRP H H 7.50 0.02 1 255 27 TRP CA C 58.72 0.05 1 256 27 TRP HA H 4.53 0.02 1 258 27 TRP HB2 H 3.30 0.02 2 259 27 TRP HB3 H 3.48 0.02 2 260 27 TRP CD1 C 128.12 0.05 1 261 27 TRP CE3 C 121.72 0.05 1 262 27 TRP NE1 N 129.60 0.05 1 263 27 TRP HD1 H 7.58 0.02 1 264 27 TRP HE3 H 7.21 0.02 1 265 27 TRP CZ2 C 112.92 0.05 1 266 27 TRP HE1 H 10.32 0.02 1 267 27 TRP CH2 C 123.62 0.05 1 268 27 TRP HZ2 H 6.68 0.02 1 269 27 TRP HH2 H 6.88 0.02 1 272 28 ASP H H 7.76 0.02 1 273 28 ASP CA C 52.32 0.05 1 274 28 ASP HA H 4.55 0.02 1 275 28 ASP HB2 H 2.57 0.02 2 276 28 ASP HB3 H 2.40 0.02 2 277 29 GLY CA C 44.02 0.05 1 278 29 GLY HA2 H 3.29 0.02 2 279 29 GLY HA3 H 3.86 0.02 2 280 29 GLY C C 173.27 0.05 1 281 30 ASP N N 121.84 0.05 1 282 30 ASP H H 10.11 0.02 1 283 30 ASP CA C 56.02 0.05 1 284 30 ASP HA H 4.51 0.02 1 285 30 ASP CB C 41.72 0.05 1 286 30 ASP HB2 H 2.58 0.02 2 287 30 ASP HB3 H 2.60 0.02 2 288 30 ASP C C 176.97 0.05 1 289 31 SER N N 117.34 0.05 1 290 31 SER H H 9.22 0.02 1 291 31 SER CA C 57.42 0.05 1 292 31 SER HA H 4.73 0.02 1 293 31 SER CB C 65.72 0.05 1 294 31 SER HB2 H 3.97 0.02 1 295 31 SER HB3 H 3.97 0.02 1 296 31 SER C C 173.57 0.05 1 297 32 ASP N N 121.74 0.05 1 298 32 ASP H H 9.01 0.02 1 299 32 ASP CA C 54.42 0.05 1 300 32 ASP HA H 4.92 0.02 1 301 32 ASP CB C 41.52 0.05 1 302 32 ASP HB2 H 2.40 0.02 2 303 32 ASP HB3 H 2.58 0.02 2 304 32 ASP C C 176.17 0.05 1 305 33 ILE N N 123.04 0.05 1 306 33 ILE H H 7.93 0.02 1 307 33 ILE CA C 61.32 0.05 1 308 33 ILE HA H 4.04 0.02 1 309 33 ILE CB C 41.02 0.05 1 310 33 ILE HB H 0.81 0.02 1 311 33 ILE HG2 H 0.59 0.02 1 312 33 ILE CG2 C 18.12 0.05 1 313 33 ILE CG1 C 27.02 0.05 1 314 33 ILE HD1 H 0.03 0.02 1 315 33 ILE CD1 C 13.12 0.05 1 316 33 ILE C C 173.87 0.05 1 317 34 ASP N N 125.34 0.05 1 318 34 ASP H H 8.22 0.02 1 319 34 ASP CA C 52.62 0.05 1 320 34 ASP HA H 4.93 0.02 1 321 34 ASP CB C 44.72 0.05 1 322 34 ASP HB2 H 2.48 0.02 1 323 34 ASP HB3 H 2.48 0.02 1 324 34 ASP C C 174.07 0.05 1 325 35 CYS N N 121.84 0.05 1 326 35 CYS H H 8.67 0.02 1 327 35 CYS CA C 57.02 0.05 1 328 35 CYS HA H 5.02 0.02 1 329 35 CYS CB C 29.02 0.05 1 330 35 CYS HB2 H 2.30 0.02 2 331 35 CYS HB3 H 2.87 0.02 2 332 35 CYS C C 172.47 0.05 1 333 36 GLU N N 128.04 0.05 1 334 36 GLU H H 8.79 0.02 1 335 36 GLU CA C 55.02 0.05 1 336 36 GLU HA H 4.68 0.02 1 337 36 GLU CB C 33.22 0.05 1 338 36 GLU HB2 H 1.93 0.02 1 339 36 GLU HB3 H 1.93 0.02 1 340 36 GLU CG C 36.32 0.05 1 341 36 GLU HG2 H 2.20 0.02 1 342 36 GLU HG3 H 2.20 0.02 1 343 36 GLU C C 174.37 0.05 1 344 37 ILE N N 126.34 0.05 1 345 37 ILE H H 8.91 0.02 1 346 37 ILE CA C 60.72 0.05 1 347 37 ILE HA H 4.67 0.02 1 349 37 ILE HB H 1.75 0.02 1 350 37 ILE HG2 H 0.96 0.02 1 351 37 ILE CG2 C 18.02 0.05 1 352 37 ILE CG1 C 28.72 0.05 1 353 37 ILE HG12 H 1.41 0.02 2 354 37 ILE HD1 H 0.76 0.02 1 355 37 ILE CD1 C 13.92 0.05 1 358 38 ASN H H 8.69 0.02 1 359 38 ASN CA C 51.92 0.05 1 360 38 ASN HA H 5.02 0.02 1 361 38 ASN HB2 H 2.62 0.02 2 362 38 ASN HB3 H 2.80 0.02 2 363 38 ASN ND2 N 112.80 0.05 1 364 38 ASN HD21 H 7.61 0.02 2 365 38 ASN HD22 H 6.96 0.02 2 366 39 GLY CA C 47.42 0.05 1 367 39 GLY C C 175.37 0.05 1 368 40 GLY N N 110.54 0.05 1 369 40 GLY H H 8.77 0.02 1 370 40 GLY CA C 45.52 0.05 1 371 40 GLY HA2 H 4.05 0.02 2 372 40 GLY HA3 H 3.82 0.02 2 373 40 GLY C C 173.27 0.05 1 374 41 VAL N N 122.64 0.05 1 375 41 VAL H H 7.92 0.02 1 376 41 VAL CA C 62.12 0.05 1 377 41 VAL HA H 4.74 0.02 1 378 41 VAL CB C 33.72 0.05 1 379 41 VAL HB H 2.23 0.02 1 380 41 VAL HG1 H 0.90 0.02 2 381 41 VAL HG2 H 1.04 0.02 2 382 41 VAL CG1 C 21.02 0.05 1 383 41 VAL C C 174.17 0.05 1 384 42 LEU N N 133.24 0.05 1 385 42 LEU H H 9.03 0.02 1 386 42 LEU CA C 54.72 0.05 1 387 42 LEU HA H 4.74 0.02 1 388 42 LEU CB C 43.72 0.05 1 389 42 LEU HB2 H 0.39 0.02 2 390 42 LEU HB3 H 0.81 0.02 2 391 42 LEU CG C 26.92 0.05 1 392 42 LEU HG H 1.02 0.02 1 393 42 LEU HD1 H -0.03 0.02 2 394 42 LEU HD2 H 0.01 0.02 2 395 42 LEU CD1 C 24.12 0.05 1 396 42 LEU CD2 C 24.62 0.05 1 397 42 LEU C C 174.67 0.05 1 398 43 THR N N 121.64 0.05 1 399 43 THR H H 9.07 0.02 1 400 43 THR CA C 61.92 0.05 1 401 43 THR HA H 5.02 0.02 1 402 43 THR CB C 70.42 0.05 1 403 43 THR HB H 3.94 0.02 1 404 43 THR HG2 H 1.02 0.02 1 405 43 THR CG2 C 21.02 0.05 1 406 43 THR C C 173.87 0.05 1 407 44 ILE N N 130.94 0.05 1 408 44 ILE H H 9.67 0.02 1 409 44 ILE CA C 59.82 0.05 1 410 44 ILE HA H 4.66 0.02 1 411 44 ILE CB C 39.52 0.05 1 412 44 ILE HB H 1.54 0.02 1 413 44 ILE HG2 H 0.57 0.02 1 414 44 ILE CG2 C 18.52 0.05 1 415 44 ILE HG12 H 1.01 0.02 2 416 44 ILE HG13 H 1.40 0.02 2 417 44 ILE HD1 H 0.05 0.02 1 418 44 ILE CD1 C 13.22 0.05 1 419 44 ILE C C 174.77 0.05 1 420 45 THR N N 121.64 0.05 1 421 45 THR H H 8.64 0.02 1 422 45 THR CA C 61.82 0.05 1 423 45 THR HA H 4.85 0.02 1 424 45 THR CB C 69.72 0.05 1 425 45 THR HB H 3.81 0.02 1 426 45 THR HG2 H 1.21 0.02 1 427 45 THR CG2 C 20.62 0.05 1 428 45 THR C C 173.67 0.05 1 429 46 PHE N N 125.54 0.05 1 430 46 PHE H H 8.54 0.02 1 431 46 PHE CA C 57.82 0.05 1 432 46 PHE HA H 4.56 0.02 1 433 46 PHE CB C 39.72 0.05 1 434 46 PHE HB2 H 2.78 0.02 2 435 46 PHE HB3 H 3.46 0.02 2 436 46 PHE HD1 H 7.28 0.02 1 437 46 PHE HD2 H 7.28 0.02 1 438 46 PHE HE1 H 6.93 0.02 1 439 46 PHE HE2 H 6.93 0.02 1 440 46 PHE CD1 C 131.52 0.05 1 441 46 PHE CE1 C 129.22 0.05 1 442 46 PHE CZ C 125.02 0.05 1 443 46 PHE HZ H 7.07 0.02 1 444 46 PHE C C 177.47 0.05 1 445 47 GLU N N 124.54 0.05 1 446 47 GLU H H 9.20 0.02 1 447 47 GLU CA C 59.72 0.05 1 448 47 GLU HA H 4.05 0.02 1 449 47 GLU CB C 30.02 0.05 1 450 47 GLU HB2 H 2.17 0.02 2 451 47 GLU HB3 H 2.47 0.02 2 452 47 GLU CG C 36.72 0.05 1 453 47 GLU HG2 H 2.45 0.02 2 454 47 GLU HG3 H 2.52 0.02 2 455 47 GLU C C 177.37 0.05 1 456 48 ASN N N 113.24 0.05 1 457 48 ASN H H 8.37 0.02 1 458 48 ASN CA C 52.52 0.05 1 459 48 ASN HA H 4.59 0.02 1 461 48 ASN HB2 H 2.95 0.02 2 462 48 ASN HB3 H 3.42 0.02 2 463 48 ASN ND2 N 112.50 0.05 1 464 48 ASN HD21 H 7.73 0.02 2 465 48 ASN HD22 H 6.70 0.02 2 466 48 ASN C C 176.47 0.05 1 467 49 GLY N N 109.24 0.05 1 468 49 GLY H H 8.61 0.02 1 469 49 GLY CA C 44.92 0.05 1 470 49 GLY HA2 H 4.37 0.02 2 471 49 GLY HA3 H 3.67 0.02 2 472 49 GLY C C 174.47 0.05 1 473 50 SER N N 116.64 0.05 1 474 50 SER H H 8.25 0.02 1 475 50 SER CA C 58.82 0.05 1 476 50 SER HA H 4.47 0.02 1 477 50 SER CB C 64.42 0.05 1 478 50 SER HB2 H 4.00 0.02 1 479 50 SER HB3 H 4.00 0.02 1 480 50 SER C C 172.67 0.05 1 481 51 LYS N N 115.14 0.05 1 482 51 LYS H H 8.44 0.02 1 483 51 LYS CA C 54.92 0.05 1 484 51 LYS HA H 5.99 0.02 1 485 51 LYS CB C 37.82 0.05 1 486 51 LYS HB2 H 1.58 0.02 1 487 51 LYS HB3 H 1.58 0.02 1 488 51 LYS CG C 24.92 0.05 1 489 51 LYS HG2 H 1.39 0.02 1 490 51 LYS HG3 H 1.39 0.02 1 491 51 LYS CD C 29.32 0.05 1 492 51 LYS HD2 H 1.53 0.02 1 493 51 LYS HD3 H 1.53 0.02 1 494 51 LYS CE C 42.02 0.05 1 495 51 LYS HE2 H 2.92 0.02 1 496 51 LYS HE3 H 2.92 0.02 1 497 51 LYS C C 178.17 0.05 1 498 52 ILE N N 123.04 0.05 1 499 52 ILE H H 9.31 0.02 1 500 52 ILE CA C 61.22 0.05 1 501 52 ILE HA H 4.81 0.02 1 502 52 ILE CB C 42.22 0.05 1 503 52 ILE HB H 1.53 0.02 1 504 52 ILE HG2 H 0.72 0.02 1 505 52 ILE CG2 C 17.12 0.05 1 506 52 ILE CG1 C 28.82 0.05 1 507 52 ILE HG12 H 1.04 0.02 2 508 52 ILE HG13 H 1.40 0.02 2 509 52 ILE HD1 H 0.05 0.02 1 510 52 ILE CD1 C 14.02 0.05 1 511 52 ILE C C 173.77 0.05 1 512 53 ILE N N 126.54 0.05 1 513 53 ILE H H 8.70 0.02 1 514 53 ILE CA C 60.32 0.05 1 515 53 ILE HA H 5.00 0.02 1 516 53 ILE CB C 41.02 0.05 1 517 53 ILE HB H 1.74 0.02 1 518 53 ILE HG2 H 0.78 0.02 1 519 53 ILE CG2 C 18.12 0.05 1 520 53 ILE CG1 C 28.02 0.05 1 521 53 ILE HD1 H 0.57 0.02 1 522 53 ILE CD1 C 13.52 0.05 1 523 53 ILE C C 175.27 0.05 1 524 54 ILE N N 129.94 0.05 1 525 54 ILE H H 9.69 0.02 1 526 54 ILE CA C 59.62 0.05 1 527 54 ILE HA H 5.32 0.02 1 528 54 ILE CB C 38.52 0.05 1 529 54 ILE HB H 1.42 0.02 1 530 54 ILE HG2 H 0.71 0.02 1 531 54 ILE CG2 C 18.72 0.05 1 532 54 ILE CG1 C 27.22 0.05 1 533 54 ILE HG12 H 1.24 0.02 2 534 54 ILE HG13 H 0.84 0.02 2 535 54 ILE HD1 H 0.41 0.02 1 536 54 ILE CD1 C 14.52 0.05 1 537 54 ILE C C 174.07 0.05 1 538 55 ASN N N 122.04 0.05 1 539 55 ASN H H 9.41 0.02 1 540 55 ASN CA C 51.62 0.05 1 541 55 ASN HA H 5.78 0.02 1 542 55 ASN CB C 42.22 0.05 1 543 55 ASN HB2 H 2.72 0.02 2 544 55 ASN HB3 H 2.94 0.02 2 545 55 ASN ND2 N 110.90 0.05 1 546 55 ASN HD21 H 7.21 0.02 2 547 55 ASN HD22 H 6.42 0.02 2 548 55 ASN C C 174.37 0.05 1 549 56 ARG N N 119.44 0.05 1 550 56 ARG H H 9.02 0.02 1 551 56 ARG CA C 55.92 0.05 1 552 56 ARG HA H 4.66 0.02 1 553 56 ARG CB C 31.72 0.05 1 554 56 ARG HB2 H 1.96 0.02 2 555 56 ARG HB3 H 1.61 0.02 2 556 56 ARG CG C 28.32 0.05 1 557 56 ARG HG2 H 1.65 0.02 1 558 56 ARG HG3 H 1.65 0.02 1 559 56 ARG CD C 43.72 0.05 1 560 56 ARG C C 174.67 0.05 1 561 57 GLN N N 123.84 0.05 1 562 57 GLN H H 8.76 0.02 1 563 57 GLN CA C 52.22 0.05 1 564 57 GLN HA H 4.50 0.02 1 566 57 GLN HB2 H 0.96 0.02 2 567 57 GLN HB3 H 1.47 0.02 2 568 57 GLN CG C 29.72 0.05 1 569 57 GLN HG2 H 0.22 0.02 2 570 57 GLN HG3 H 1.13 0.02 2 571 57 GLN NE2 N 109.20 0.05 1 572 57 GLN HE21 H 6.19 0.02 2 573 57 GLN HE22 H 5.36 0.02 2 576 58 GLU H H 9.00 0.02 1 577 58 GLU CA C 61.62 0.05 1 578 58 GLU HA H 3.37 0.02 1 579 58 GLU HB2 H 2.06 0.02 1 580 58 GLU HB3 H 2.06 0.02 1 581 58 GLU HG2 H 2.11 0.02 1 582 58 GLU HG3 H 2.11 0.02 1 583 59 PRO CD C 50.52 0.05 1 584 59 PRO CA C 65.22 0.05 1 585 59 PRO CB C 31.02 0.05 1 586 59 PRO HB2 H 2.54 0.02 1 587 59 PRO HB3 H 2.54 0.02 1 588 59 PRO CG C 28.02 0.05 1 589 59 PRO HG2 H 1.90 0.02 1 590 59 PRO HG3 H 1.90 0.02 1 591 59 PRO HD2 H 3.68 0.02 1 592 59 PRO HD3 H 3.68 0.02 1 593 59 PRO C C 176.57 0.05 1 594 60 LEU N N 110.74 0.05 1 595 60 LEU H H 6.53 0.02 1 596 60 LEU CA C 52.72 0.05 1 597 60 LEU HA H 4.30 0.02 1 598 60 LEU CB C 42.72 0.05 1 599 60 LEU HB2 H 1.63 0.02 1 600 60 LEU HB3 H 1.63 0.02 1 601 60 LEU CG C 25.72 0.05 1 602 60 LEU HG H 1.41 0.02 1 603 60 LEU HD1 H 0.85 0.02 2 604 60 LEU HD2 H 0.76 0.02 2 605 60 LEU CD1 C 21.02 0.05 1 606 60 LEU CD2 C 21.52 0.05 1 607 60 LEU C C 175.97 0.05 1 608 61 HIS N N 114.84 0.05 1 609 61 HIS H H 7.76 0.02 1 610 61 HIS CA C 55.92 0.05 1 611 61 HIS HA H 2.54 0.02 1 612 61 HIS CB C 27.22 0.05 1 613 61 HIS HB2 H 3.32 0.02 1 614 61 HIS HB3 H 3.32 0.02 1 615 61 HIS CD2 C 117.52 0.05 1 616 61 HIS CE1 C 134.82 0.05 1 617 61 HIS HD2 H 6.83 0.02 1 618 61 HIS HE1 H 7.65 0.02 1 619 61 HIS C C 173.47 0.05 1 620 62 GLN N N 110.44 0.05 1 621 62 GLN H H 7.15 0.02 1 622 62 GLN CA C 54.02 0.05 1 623 62 GLN HA H 6.05 0.02 1 624 62 GLN CB C 35.52 0.05 1 625 62 GLN HB2 H 1.91 0.02 2 626 62 GLN HB3 H 2.11 0.02 2 627 62 GLN CG C 33.72 0.05 1 628 62 GLN HG2 H 2.68 0.02 1 629 62 GLN HG3 H 2.68 0.02 1 630 62 GLN NE2 N 114.00 0.05 1 631 62 GLN HE21 H 8.55 0.02 2 632 62 GLN HE22 H 6.78 0.02 2 633 62 GLN C C 176.07 0.05 1 634 63 VAL N N 118.44 0.05 1 635 63 VAL H H 8.20 0.02 1 636 63 VAL CA C 61.32 0.05 1 637 63 VAL HA H 4.72 0.02 1 638 63 VAL CB C 34.42 0.05 1 639 63 VAL HB H 1.31 0.02 1 640 63 VAL HG1 H -0.01 0.02 2 641 63 VAL HG2 H 0.53 0.02 2 642 63 VAL CG2 C 20.42 0.05 1 643 63 VAL C C 174.77 0.05 1 644 64 TRP N N 129.24 0.05 1 645 64 TRP H H 9.65 0.02 1 646 64 TRP CA C 54.92 0.05 1 647 64 TRP HA H 6.08 0.02 1 648 64 TRP CB C 31.12 0.05 1 649 64 TRP HB2 H 3.60 0.02 1 650 64 TRP HB3 H 3.60 0.02 1 651 64 TRP CD1 C 120.82 0.05 1 652 64 TRP CE3 C 123.72 0.05 1 653 64 TRP NE1 N 129.60 0.05 1 654 64 TRP HD1 H 6.86 0.02 1 655 64 TRP HE3 H 6.93 0.02 1 656 64 TRP CZ3 C 119.92 0.05 1 657 64 TRP CZ2 C 115.22 0.05 1 658 64 TRP HE1 H 10.31 0.02 1 659 64 TRP HZ3 H 7.35 0.02 1 660 64 TRP HZ2 H 7.57 0.02 1 661 64 TRP C C 173.67 0.05 1 662 65 LEU N N 123.54 0.05 1 663 65 LEU H H 9.54 0.02 1 664 65 LEU CA C 53.42 0.05 1 665 65 LEU HA H 5.28 0.02 1 666 65 LEU CB C 48.72 0.05 1 667 65 LEU HB2 H 2.44 0.02 1 668 65 LEU HB3 H 2.44 0.02 1 669 65 LEU CG C 26.02 0.05 1 670 65 LEU HG H 1.58 0.02 1 671 65 LEU HD1 H 0.56 0.02 2 672 65 LEU HD2 H 0.67 0.02 2 673 65 LEU CD1 C 24.52 0.05 1 674 65 LEU CD2 C 25.02 0.05 1 675 65 LEU C C 174.17 0.05 1 676 66 ALA N N 131.24 0.05 1 677 66 ALA H H 9.71 0.02 1 678 66 ALA CA C 51.72 0.05 1 679 66 ALA HA H 5.26 0.02 1 680 66 ALA HB H 1.55 0.02 1 681 66 ALA CB C 20.12 0.05 1 682 66 ALA C C 176.17 0.05 1 683 67 THR N N 113.24 0.05 1 684 67 THR H H 8.45 0.02 1 685 67 THR CA C 58.92 0.05 1 686 67 THR HA H 5.14 0.02 1 687 67 THR CB C 71.52 0.05 1 688 67 THR HB H 4.75 0.02 1 689 67 THR HG2 H 1.16 0.02 1 690 67 THR CG2 C 20.02 0.05 1 691 67 THR C C 174.67 0.05 1 692 68 LYS N N 119.94 0.05 1 693 68 LYS H H 8.66 0.02 1 694 68 LYS CA C 58.92 0.05 1 695 68 LYS HA H 4.16 0.02 1 696 68 LYS CB C 31.82 0.05 1 697 68 LYS HB2 H 1.74 0.02 1 698 68 LYS HB3 H 1.74 0.02 1 699 68 LYS CG C 24.32 0.05 1 700 68 LYS HG2 H 1.49 0.02 1 701 68 LYS HG3 H 1.49 0.02 1 702 68 LYS CD C 29.12 0.05 1 703 68 LYS HD2 H 1.71 0.02 1 704 68 LYS HD3 H 1.71 0.02 1 705 68 LYS CE C 42.12 0.05 1 706 68 LYS C C 177.47 0.05 1 707 69 GLN N N 114.04 0.05 1 708 69 GLN H H 8.03 0.02 1 709 69 GLN CA C 55.62 0.05 1 710 69 GLN HA H 4.39 0.02 1 712 69 GLN HB2 H 2.18 0.02 2 713 69 GLN HB3 H 2.07 0.02 2 714 69 GLN CG C 33.82 0.05 1 715 69 GLN HG2 H 2.37 0.02 2 716 69 GLN HG3 H 2.41 0.02 2 717 69 GLN NE2 N 111.30 0.05 1 718 69 GLN HE21 H 7.39 0.02 2 719 69 GLN HE22 H 6.74 0.02 2 720 69 GLN C C 175.57 0.05 1 721 70 GLY N N 107.24 0.05 1 722 70 GLY H H 7.39 0.02 1 723 70 GLY CA C 44.82 0.05 1 724 70 GLY HA2 H 4.08 0.02 2 725 70 GLY HA3 H 3.77 0.02 2 726 70 GLY C C 171.87 0.05 1 727 71 GLY N N 107.44 0.05 1 728 71 GLY H H 7.85 0.02 1 729 71 GLY CA C 43.92 0.05 1 730 71 GLY HA2 H 5.09 0.02 2 731 71 GLY HA3 H 3.47 0.02 2 732 71 GLY C C 172.47 0.05 1 733 72 TYR N N 118.44 0.05 1 734 72 TYR H H 8.86 0.02 1 735 72 TYR CA C 56.62 0.05 1 736 72 TYR HA H 4.25 0.02 1 737 72 TYR CB C 43.22 0.05 1 738 72 TYR HB2 H 2.66 0.02 1 739 72 TYR HB3 H 2.66 0.02 1 740 72 TYR HD1 H 7.13 0.02 1 741 72 TYR HD2 H 7.13 0.02 1 742 72 TYR HE1 H 6.59 0.02 1 743 72 TYR HE2 H 6.59 0.02 1 744 72 TYR CD1 C 134.12 0.05 1 745 72 TYR CE1 C 117.92 0.05 1 746 72 TYR C C 173.57 0.05 1 747 73 HIS N N 124.34 0.05 1 748 73 HIS H H 9.82 0.02 1 749 73 HIS CA C 52.02 0.05 1 750 73 HIS HA H 5.15 0.02 1 751 73 HIS CB C 29.82 0.05 1 752 73 HIS HB2 H 2.71 0.02 2 753 73 HIS HB3 H 3.28 0.02 2 754 73 HIS CD2 C 121.32 0.05 1 755 73 HIS CE1 C 136.92 0.05 1 756 73 HIS HD2 H 7.54 0.02 1 757 73 HIS HE1 H 8.10 0.02 1 758 73 HIS C C 172.67 0.05 1 759 74 PHE N N 118.74 0.05 1 760 74 PHE H H 9.48 0.02 1 761 74 PHE CA C 58.02 0.05 1 762 74 PHE HA H 5.19 0.02 1 763 74 PHE CB C 42.02 0.05 1 764 74 PHE HB2 H 3.44 0.02 2 765 74 PHE HB3 H 3.23 0.02 2 766 74 PHE HD1 H 7.40 0.02 1 767 74 PHE HD2 H 7.40 0.02 1 768 74 PHE HE1 H 7.30 0.02 1 769 74 PHE HE2 H 7.30 0.02 1 770 74 PHE CD1 C 131.62 0.05 1 771 74 PHE CE1 C 131.52 0.05 1 772 74 PHE CZ C 127.12 0.05 1 773 74 PHE HZ H 6.78 0.02 1 774 74 PHE C C 175.67 0.05 1 775 75 ASP N N 119.34 0.05 1 776 75 ASP H H 8.71 0.02 1 777 75 ASP CA C 53.52 0.05 1 778 75 ASP HA H 5.45 0.02 1 779 75 ASP CB C 38.72 0.05 1 780 75 ASP HB2 H 2.62 0.02 2 781 75 ASP HB3 H 2.78 0.02 2 782 75 ASP C C 175.67 0.05 1 783 76 LEU N N 121.04 0.05 1 784 76 LEU H H 8.65 0.02 1 785 76 LEU CA C 55.12 0.05 1 786 76 LEU HA H 3.94 0.02 1 787 76 LEU CB C 31.52 0.05 1 788 76 LEU HB2 H 1.05 0.02 2 789 76 LEU HB3 H 1.63 0.02 2 790 76 LEU CG C 30.02 0.05 1 791 76 LEU HG H 1.43 0.02 1 792 76 LEU HD1 H 0.85 0.02 2 793 76 LEU HD2 H 0.90 0.02 2 794 76 LEU CD1 C 24.62 0.05 1 795 76 LEU C C 175.67 0.05 1 796 77 LYS N N 129.14 0.05 1 797 77 LYS H H 8.76 0.02 1 798 77 LYS CA C 54.72 0.05 1 799 77 LYS HA H 4.50 0.02 1 801 77 LYS HB2 H 1.63 0.02 1 802 77 LYS HB3 H 1.63 0.02 1 803 77 LYS CG C 24.02 0.05 1 804 77 LYS HG2 H 1.25 0.02 2 805 77 LYS HG3 H 1.45 0.02 2 806 77 LYS CD C 28.72 0.05 1 807 77 LYS HD2 H 1.61 0.02 1 808 77 LYS HD3 H 1.61 0.02 1 809 77 LYS CE C 42.12 0.05 1 810 77 LYS HE2 H 2.95 0.02 1 811 77 LYS HE3 H 2.95 0.02 1 812 77 LYS C C 176.17 0.05 1 813 78 GLY N N 116.24 0.05 1 814 78 GLY H H 8.74 0.02 1 815 78 GLY CA C 47.62 0.05 1 816 78 GLY HA2 H 3.93 0.02 2 817 78 GLY HA3 H 3.54 0.02 2 818 78 GLY C C 173.67 0.05 1 819 79 ASP N N 123.44 0.05 1 820 79 ASP H H 8.51 0.02 1 821 79 ASP CA C 53.82 0.05 1 822 79 ASP HA H 4.54 0.02 1 823 79 ASP CB C 40.72 0.05 1 824 79 ASP HB2 H 2.74 0.02 1 825 79 ASP HB3 H 2.74 0.02 1 826 79 ASP C C 174.87 0.05 1 827 80 GLU N N 118.14 0.05 1 828 80 GLU H H 7.61 0.02 1 829 80 GLU CA C 54.42 0.05 1 830 80 GLU HA H 4.76 0.02 1 831 80 GLU CB C 33.82 0.05 1 832 80 GLU HB2 H 2.02 0.02 1 833 80 GLU HB3 H 2.02 0.02 1 834 80 GLU CG C 36.12 0.05 1 835 80 GLU HG2 H 2.14 0.02 1 836 80 GLU HG3 H 2.14 0.02 1 837 80 GLU C C 173.57 0.05 1 838 81 TRP N N 122.24 0.05 1 839 81 TRP H H 8.80 0.02 1 840 81 TRP CA C 55.42 0.05 1 841 81 TRP HA H 5.33 0.02 1 842 81 TRP CB C 30.42 0.05 1 843 81 TRP HB2 H 2.75 0.02 2 844 81 TRP HB3 H 2.89 0.02 2 845 81 TRP CD1 C 127.32 0.05 1 846 81 TRP CE3 C 123.12 0.05 1 847 81 TRP NE1 N 127.90 0.05 1 848 81 TRP HD1 H 7.03 0.02 1 849 81 TRP HE3 H 7.59 0.02 1 850 81 TRP CZ3 C 120.32 0.05 1 851 81 TRP CZ2 C 114.42 0.05 1 852 81 TRP HE1 H 9.66 0.02 1 853 81 TRP HZ3 H 6.71 0.02 1 854 81 TRP CH2 C 124.72 0.05 1 855 81 TRP HZ2 H 7.42 0.02 1 856 81 TRP HH2 H 6.68 0.02 1 857 81 TRP C C 176.27 0.05 1 858 82 ILE N N 123.84 0.05 1 859 82 ILE H H 9.38 0.02 1 860 82 ILE CA C 58.12 0.05 1 861 82 ILE HA H 4.95 0.02 1 862 82 ILE CB C 40.52 0.05 1 863 82 ILE HB H 1.91 0.02 1 864 82 ILE HG2 H 0.91 0.02 1 865 82 ILE CG2 C 16.82 0.05 1 866 82 ILE CG1 C 26.62 0.05 1 867 82 ILE HG13 H 1.42 0.02 2 868 82 ILE C C 176.17 0.05 1 869 83 CYS N N 133.84 0.05 1 870 83 CYS H H 9.45 0.02 1 871 83 CYS CA C 60.02 0.05 1 872 83 CYS HA H 3.84 0.02 1 873 83 CYS CB C 28.92 0.05 1 874 83 CYS HB2 H 2.60 0.02 2 875 83 CYS HB3 H 2.83 0.02 2 876 83 CYS C C 177.77 0.05 1 877 84 ASP N N 130.84 0.05 1 878 84 ASP H H 9.00 0.02 1 879 84 ASP CA C 55.22 0.05 1 880 84 ASP HA H 4.44 0.02 1 882 84 ASP HB2 H 2.71 0.02 2 883 84 ASP HB3 H 3.14 0.02 2 886 85 ARG H H 9.47 0.02 1 887 85 ARG CA C 56.92 0.05 1 888 85 ARG HA H 4.69 0.02 1 889 85 ARG HB2 H 1.74 0.02 1 890 85 ARG HB3 H 1.74 0.02 1 891 85 ARG HG2 H 1.58 0.02 1 892 85 ARG HG3 H 1.58 0.02 1 893 86 SER CA C 59.02 0.05 1 895 86 SER C C 176.27 0.05 1 896 87 GLY N N 111.24 0.05 1 897 87 GLY H H 8.02 0.02 1 898 87 GLY CA C 45.92 0.05 1 899 87 GLY HA2 H 4.21 0.02 2 900 87 GLY HA3 H 3.86 0.02 2 901 87 GLY C C 173.47 0.05 1 902 88 GLU N N 119.04 0.05 1 903 88 GLU H H 7.80 0.02 1 904 88 GLU CA C 56.22 0.05 1 905 88 GLU HA H 4.48 0.02 1 906 88 GLU CB C 30.82 0.05 1 907 88 GLU HB2 H 1.87 0.02 2 908 88 GLU HB3 H 2.25 0.02 2 909 88 GLU CG C 36.42 0.05 1 910 88 GLU HG2 H 1.91 0.02 2 911 88 GLU HG3 H 2.17 0.02 2 912 88 GLU C C 176.07 0.05 1 913 89 THR N N 111.14 0.05 1 914 89 THR H H 9.32 0.02 1 915 89 THR CA C 61.22 0.05 1 916 89 THR HA H 5.24 0.02 1 917 89 THR CB C 71.52 0.05 1 918 89 THR HB H 4.80 0.02 1 919 89 THR HG2 H 1.48 0.02 1 920 89 THR C C 175.47 0.05 1 921 90 PHE N N 119.94 0.05 1 922 90 PHE H H 8.28 0.02 1 923 90 PHE CA C 61.22 0.05 1 924 90 PHE HA H 4.16 0.02 1 925 90 PHE CB C 40.22 0.05 1 926 90 PHE HB2 H 2.71 0.02 1 927 90 PHE HB3 H 2.71 0.02 1 928 90 PHE HD1 H 7.26 0.02 1 929 90 PHE HD2 H 7.26 0.02 1 930 90 PHE HE1 H 6.93 0.02 1 931 90 PHE HE2 H 6.93 0.02 1 932 90 PHE CD1 C 132.52 0.05 1 933 90 PHE CE1 C 130.12 0.05 1 934 90 PHE CZ C 122.12 0.05 1 935 90 PHE HZ H 7.05 0.02 1 936 90 PHE C C 175.67 0.05 1 937 91 TRP N N 114.34 0.05 1 938 91 TRP H H 7.28 0.02 1 939 91 TRP CA C 59.22 0.05 1 940 91 TRP HA H 4.20 0.02 1 941 91 TRP CB C 29.02 0.05 1 942 91 TRP HB2 H 3.29 0.02 2 943 91 TRP HB3 H 3.06 0.02 2 944 91 TRP CD1 C 128.12 0.05 1 945 91 TRP CE3 C 121.72 0.05 1 946 91 TRP NE1 N 128.90 0.05 1 947 91 TRP HD1 H 7.69 0.02 1 948 91 TRP HE3 H 7.37 0.02 1 949 91 TRP HE1 H 10.45 0.02 1 950 91 TRP C C 178.17 0.05 1 951 92 ASP N N 116.84 0.05 1 952 92 ASP H H 7.57 0.02 1 953 92 ASP CA C 57.62 0.05 1 954 92 ASP HA H 4.41 0.02 1 955 92 ASP CB C 39.52 0.05 1 956 92 ASP HB2 H 2.71 0.02 2 957 92 ASP HB3 H 2.89 0.02 2 958 92 ASP C C 179.07 0.05 1 959 93 LEU N N 119.54 0.05 1 960 93 LEU H H 7.74 0.02 1 961 93 LEU CA C 57.62 0.05 1 962 93 LEU HA H 3.94 0.02 1 963 93 LEU CB C 41.42 0.05 1 964 93 LEU HB2 H 0.65 0.02 2 965 93 LEU HB3 H 1.47 0.02 2 966 93 LEU CG C 25.72 0.05 1 967 93 LEU HG H 1.36 0.02 1 968 93 LEU HD1 H 0.40 0.02 2 969 93 LEU HD2 H 0.46 0.02 2 970 93 LEU CD1 C 21.52 0.05 1 971 93 LEU CD2 C 21.82 0.05 1 972 93 LEU C C 179.57 0.05 1 973 94 LEU N N 120.04 0.05 1 974 94 LEU H H 8.68 0.02 1 975 94 LEU CA C 58.12 0.05 1 976 94 LEU HA H 3.75 0.02 1 977 94 LEU CB C 40.22 0.05 1 978 94 LEU HB2 H 1.28 0.02 1 979 94 LEU HB3 H 1.28 0.02 1 980 94 LEU CG C 26.92 0.05 1 981 94 LEU HG H 0.62 0.02 1 982 94 LEU HD1 H 0.16 0.02 2 983 94 LEU HD2 H 0.29 0.02 2 984 94 LEU CD1 C 22.42 0.05 1 985 94 LEU CD2 C 23.12 0.05 1 986 94 LEU C C 178.37 0.05 1 987 95 GLU N N 116.74 0.05 1 988 95 GLU H H 8.49 0.02 1 989 95 GLU CA C 60.32 0.05 1 990 95 GLU HA H 4.01 0.02 1 991 95 GLU CB C 29.12 0.05 1 992 95 GLU HB2 H 2.19 0.02 1 993 95 GLU HB3 H 2.19 0.02 1 994 95 GLU CG C 39.92 0.05 1 995 95 GLU HG2 H 2.42 0.02 1 996 95 GLU HG3 H 2.42 0.02 1 997 95 GLU C C 180.17 0.05 1 998 96 GLN N N 119.84 0.05 1 999 96 GLN H H 8.04 0.02 1 1000 96 GLN CA C 59.32 0.05 1 1001 96 GLN HA H 4.12 0.02 1 1002 96 GLN CB C 30.22 0.05 1 1003 96 GLN HB2 H 1.94 0.02 2 1004 96 GLN HB3 H 2.18 0.02 2 1005 96 GLN CG C 33.92 0.05 1 1006 96 GLN HG2 H 2.32 0.02 2 1007 96 GLN HG3 H 2.50 0.02 2 1008 96 GLN NE2 N 111.30 0.05 1 1009 96 GLN HE21 H 7.42 0.02 2 1010 96 GLN HE22 H 6.89 0.02 2 1011 96 GLN C C 178.37 0.05 1 1012 97 ALA N N 121.64 0.05 1 1013 97 ALA H H 8.17 0.02 1 1014 97 ALA CA C 54.82 0.05 1 1015 97 ALA HA H 4.21 0.02 1 1016 97 ALA HB H 1.53 0.02 1 1017 97 ALA CB C 18.82 0.05 1 1018 97 ALA C C 179.27 0.05 1 1019 98 ALA N N 119.14 0.05 1 1020 98 ALA H H 9.28 0.02 1 1021 98 ALA CA C 54.62 0.05 1 1022 98 ALA HA H 3.83 0.02 1 1023 98 ALA HB H 1.48 0.02 1 1024 98 ALA CB C 17.22 0.05 1 1025 98 ALA C C 178.27 0.05 1 1026 99 THR N N 115.04 0.05 1 1027 99 THR H H 8.21 0.02 1 1028 99 THR CA C 65.32 0.05 1 1029 99 THR HA H 4.72 0.02 1 1030 99 THR CB C 69.42 0.05 1 1031 99 THR HB H 4.41 0.02 1 1032 99 THR HG2 H 1.10 0.02 1 1033 99 THR CG2 C 20.02 0.05 1 1034 99 THR C C 177.47 0.05 1 1035 100 GLN N N 120.44 0.05 1 1036 100 GLN H H 7.70 0.02 1 1037 100 GLN CA C 58.82 0.05 1 1038 100 GLN HA H 3.88 0.02 1 1039 100 GLN CB C 28.12 0.05 1 1040 100 GLN HB2 H 2.13 0.02 1 1041 100 GLN HB3 H 2.13 0.02 1 1042 100 GLN CG C 33.72 0.05 1 1043 100 GLN HG2 H 2.40 0.02 2 1044 100 GLN HG3 H 2.44 0.02 2 1045 100 GLN NE2 N 110.70 0.05 1 1046 100 GLN HE21 H 7.39 0.02 2 1047 100 GLN HE22 H 6.80 0.02 2 1048 100 GLN C C 178.57 0.05 1 1049 101 GLN N N 115.94 0.05 1 1050 101 GLN H H 7.93 0.02 1 1051 101 GLN CA C 58.52 0.05 1 1052 101 GLN HA H 3.84 0.02 1 1053 101 GLN CB C 27.52 0.05 1 1054 101 GLN HB2 H 1.99 0.02 1 1055 101 GLN HB3 H 1.99 0.02 1 1056 101 GLN CG C 36.52 0.05 1 1057 101 GLN HG2 H 2.39 0.02 2 1058 101 GLN HG3 H 2.42 0.02 2 1059 101 GLN NE2 N 107.20 0.05 1 1060 101 GLN HE21 H 7.09 0.02 2 1061 101 GLN HE22 H 6.55 0.02 2 1062 101 GLN C C 176.47 0.05 1 1063 102 ALA N N 118.34 0.05 1 1064 102 ALA H H 8.39 0.02 1 1065 102 ALA CA C 53.12 0.05 1 1066 102 ALA HA H 4.35 0.02 1 1067 102 ALA HB H 1.56 0.02 1 1069 102 ALA C C 178.87 0.05 1 1070 103 GLY N N 103.34 0.05 1 1071 103 GLY H H 7.58 0.02 1 1072 103 GLY CA C 45.42 0.05 1 1073 103 GLY HA2 H 4.06 0.02 2 1074 103 GLY HA3 H 3.73 0.02 2 1075 103 GLY C C 173.07 0.05 1 1076 104 GLU N N 114.54 0.05 1 1077 104 GLU H H 7.72 0.02 1 1078 104 GLU CA C 53.72 0.05 1 1079 104 GLU HA H 4.68 0.02 1 1080 104 GLU CB C 32.12 0.05 1 1081 104 GLU HB2 H 2.07 0.02 1 1082 104 GLU HB3 H 2.07 0.02 1 1083 104 GLU CG C 35.02 0.05 1 1084 104 GLU HG2 H 2.11 0.02 1 1085 104 GLU HG3 H 2.11 0.02 1 1086 104 GLU C C 173.07 0.05 1 1087 105 THR N N 114.44 0.05 1 1088 105 THR H H 8.42 0.02 1 1089 105 THR CA C 65.02 0.05 1 1090 105 THR HA H 3.92 0.02 1 1091 105 THR CB C 69.22 0.05 1 1092 105 THR HB H 3.88 0.02 1 1093 105 THR HG2 H 1.10 0.02 1 1094 105 THR CG2 C 21.22 0.05 1 1095 105 THR C C 174.57 0.05 1 1096 106 VAL N N 129.84 0.05 1 1097 106 VAL H H 8.34 0.02 1 1098 106 VAL CA C 61.72 0.05 1 1099 106 VAL HA H 4.04 0.02 1 1100 106 VAL CB C 32.72 0.05 1 1101 106 VAL HB H 1.76 0.02 1 1102 106 VAL HG1 H 0.10 0.02 2 1103 106 VAL HG2 H 0.60 0.02 2 1104 106 VAL CG1 C 19.92 0.05 1 1105 106 VAL C C 173.67 0.05 1 1106 107 SER N N 117.64 0.05 1 1107 107 SER H H 7.76 0.02 1 1108 107 SER CA C 55.82 0.05 1 1109 107 SER HA H 4.53 0.02 1 1110 107 SER CB C 64.82 0.05 1 1111 107 SER HB2 H 3.62 0.02 1 1112 107 SER HB3 H 3.62 0.02 1 1113 107 SER C C 174.37 0.05 1 1114 108 PHE N N 123.54 0.05 1 1115 108 PHE H H 9.68 0.02 1 1116 108 PHE CA C 58.22 0.05 1 1117 108 PHE HA H 4.45 0.02 1 1119 108 PHE HB2 H 2.54 0.02 2 1120 108 PHE HB3 H 2.66 0.02 2 1121 108 PHE HD1 H 7.30 0.02 1 1122 108 PHE HD2 H 7.30 0.02 1 1123 108 PHE HE1 H 7.06 0.02 1 1124 108 PHE HE2 H 7.06 0.02 1 1125 108 PHE CD1 C 131.12 0.05 1 1126 108 PHE CE1 C 130.12 0.05 1 1127 108 PHE CZ C 131.92 0.05 1 1128 108 PHE HZ H 6.74 0.02 1 1131 109 ARG H H 7.54 0.02 1 1133 109 ARG HA H 4.00 0.02 1 1134 109 ARG HB2 H 1.59 0.02 2 1135 109 ARG HB3 H 1.76 0.02 2 1136 109 ARG HG2 H 1.36 0.02 2 1137 109 ARG HG3 H 1.17 0.02 2 stop_ save_ ####################################### # Cited references within the entry # ####################################### save_ref-1 _Saveframe_category citation _PubMed_ID . _Citation_full ; THE PROGRAM XEASY FOR COMPUTER-SUPPORTED NMR SPECTRAL-ANALYSIS OF BIOLOGICAL MACROMOLECULES Bartels C, XIA TH, BILLETER M, GUNTERT P, WUTHRICH K Journal OF BIOMOLECULAR NMR 6 (1): 1-10 JUL 1995. ; save_ save_ref-2 _Saveframe_category citation _PubMed_ID . _Citation_full ; NMRPipe: a multidimensional spectral processing system based on UNIX pipes. Delaglio F, Grzesiek S, Vuister GW, Zhu G, Pfeifer J, Bax A. J Biomol NMR 1995 Nov;6(3):277-93. ; save_