data_6776 #Corrected using PDB structure: 1UJ8A # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 6 T N 128.77 106.70 # 58 L N 58.73 121.53 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.08 0.09 -0.05 0.14 0.58 -0.03 # #bmr6776.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6776.str file): #HA CA CB CO N HN #N/A +0.02 +0.02 +0.14 +0.58 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.17 +/-0.15 +/-0.16 +/-0.33 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.857 0.971 0.996 0.836 0.300 0.809 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.145 0.699 0.571 0.617 1.279 0.304 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Assignment of 1H, 15N and 13C resonances of the bacterial protein YFHJ ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pastore Chiara . . 2 Kelly Geoff . . 3 Adinolfi Salvatore . . 4 McCormick John . . 5 Pastore Annalisa . . stop_ _BMRB_accession_number 6776 _BMRB_flat_file_name bmr6776.str _Entry_type new _Submission_date 2005-08-15 _Accession_date 2005-08-15 _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" 398 "13C chemical shifts" 300 "15N chemical shifts" 69 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; YfhJ, a Molecular Adaptor in Iron-Sulfur Cluster Formation or a Frataxin-like Protein? ; _Citation_status published _Citation_type journal _PubMed_ID 16698547 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Pastore Chiara . . 2 Adinolfi Salvatore . . 3 Huynen Martjin A. . 4 Rybin Vladimir . . 5 Martin Stephen . . 6 Mayer Mathias . . 7 Bukau Bernds . . 8 Pastore Annalisa . . stop_ _Journal_abbreviation Structure _Journal_volume 14 _Journal_issue 5 _Page_first 857 _Page_last 867 _Year 2006 loop_ _Keyword "iron sulphur clusters" "ISC operon" NMR stop_ save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name YFHJ _Abbreviation_common YFHJ loop_ _Mol_system_component_name _Mol_label YFHJ $YFHJ stop_ _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state "all free" _Details ; Small protein whose gene is located in the bacterial Iron Sulfur Cluster operon. ; save_ ######################## # Monomeric polymers # ######################## save_YFHJ _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common YFHJ _Molecular_mass 7731.46 _Mol_thiol_state "all free" ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; MGLKWTDSREIGEALYDAYP DLDPKTVRFTDMHQWICDLE DFDDDPQASNEKILEAILLV WLDEAE ; loop_ _Residue_seq_code _Residue_label 1 MET 2 GLY 3 LEU 4 LYS 5 TRP 6 THR 7 ASP 8 SER 9 ARG 10 GLU 11 ILE 12 GLY 13 GLU 14 ALA 15 LEU 16 TYR 17 ASP 18 ALA 19 TYR 20 PRO 21 ASP 22 LEU 23 ASP 24 PRO 25 LYS 26 THR 27 VAL 28 ARG 29 PHE 30 THR 31 ASP 32 MET 33 HIS 34 GLN 35 TRP 36 ILE 37 CYS 38 ASP 39 LEU 40 GLU 41 ASP 42 PHE 43 ASP 44 ASP 45 ASP 46 PRO 47 GLN 48 ALA 49 SER 50 ASN 51 GLU 52 LYS 53 ILE 54 LEU 55 GLU 56 ALA 57 ILE 58 LEU 59 LEU 60 VAL 61 TRP 62 LEU 63 ASP 64 GLU 65 ALA 66 GLU stop_ _Sequence_homology_query_date 2006-07-20 _Sequence_homology_query_revised_last_date 2006-07-13 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 1UJ8 "A Chain A, Structures Of Orf3 In Two CrystalForms, A Member Of Isc Machinery Of E. Coli Involved InThe Assembly Of Iron- Sulfur Clusters" 85.71 77 100 100 8e-33 DBJ BAA16414.1 "conserved hypothetical protein[Escherichia coli W3110]" 100.00 66 100 100 2e-33 DBJ BAB36813.1 "hypothetical protein [Escherichiacoli O157:H7 str. Sakai]" 100.00 66 100 100 2e-33 GenBank AAC75577.1 "conserved protein [Escherichia coliK12]" 100.00 66 100 100 2e-33 GenBank AAG57638.1 "orf, hypothetical protein [Escherichiacoli O157:H7 EDL933]" 100.00 66 100 100 2e-33 GenBank AAN44070.1 "orf, conserved hypothetical protein[Shigella flexneri 2a str. 301]" 100.00 66 100 100 2e-33 GenBank AAP17895.1 "hypothetical protein S_2743 [Shigellaflexneri 2a str. 2457T]" 100.00 66 100 100 2e-33 GenBank ABE08306.1 "hypothetical protein UTI89_C2846[Escherichia coli UTI89]" 100.00 66 100 100 2e-33 REF AP_003110.1 "hypothetical protein [Escherichiacoli W3110]" 100.00 66 100 100 2e-33 REF NP_289081.1 "hypothetical protein Z3791[Escherichia coli O157:H7 EDL933]" 100.00 66 100 100 2e-33 REF NP_311417.1 "hypothetical protein ECs3390[Escherichia coli O157:H7 str. Sakai]" 100.00 66 100 100 2e-33 REF NP_417019.1 "hypothetical protein b2524[Escherichia coli K12]" 100.00 66 100 100 2e-33 REF YP_541837.1 "hypothetical protein UTI89_C2846[Escherichia coli UTI89]" 100.00 66 100 100 2e-33 SWISS-PROT P0C0L9 "ISCX_ECOLI Protein iscX" 100.00 66 100 100 2e-33 SWISS-PROT P0C0M0 "ISCX_ECO57 Protein iscX" 100.00 66 100 100 2e-33 SWISS-PROT P0C0M1 "ISCX_SHIFL Protein iscX" 100.00 66 100 100 2e-33 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $YFHJ "Escherichia 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 _Cell_line _Cell_type _Vector_type _Vector_name $YFHJ "recombinant technology" "E. Coli" Escherichia Coli ? BL21 "BL21 DE3" plasmid pET stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details "Uniformly labeling with 15N (U-98% 15N)" loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YFHJ 0.5 mM "[U-98% 15N]" phosphate 10 mM ? NaCl 50 % ? H20 90 % ? D2O 10 % ? stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details ; Uniform labeling with 13C and 15N (U-99% 13C, U-98% 15N) ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $YFHJ 0.6 mM "[U-99% 13C; U-98 15N]" phosphate 10 mM ? NaCl 50 mM ? H2O 90 % ? D2O 10 % ? stop_ save_ ############################ # Computer software used # ############################ save_software_1 _Saveframe_category software _Name Xeasy loop_ _Task Assignment stop_ save_ save_software_2 _Saveframe_category software _Name NMRDraw loop_ _Task "Data Processing" stop_ save_ save_software_3 _Saveframe_category software _Name NMRPipe loop_ _Task "Data Processing" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model UNITY-plus _Field_strength 500 save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_experiment_list _Saveframe_category NMR_applied_experiment _Experiment_name ; 1H 13C NOESY-HSQC 1H 15N NOESY-HSQC 1H15N TOCSY-HSQC 1H15N HSQC 1H13C HSQC HCCH TOCSY CBCANH CBCACONH HNCA HNCOCA HNCO HNHA ; save_ save_1H_13C_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H 13C NOESY-HSQC" _Sample_label ? save_ save_1H_15N_NOESY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H 15N NOESY-HSQC" _Sample_label ? save_ save_1H15N_TOCSY-HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N TOCSY-HSQC" _Sample_label ? save_ save_1H15N_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H15N HSQC" _Sample_label ? save_ save_1H13C_HSQC _Saveframe_category NMR_applied_experiment _Experiment_name "1H13C HSQC" _Sample_label ? save_ save_HCCH_TOCSY _Saveframe_category NMR_applied_experiment _Experiment_name "HCCH TOCSY" _Sample_label ? save_ save_CBCANH _Saveframe_category NMR_applied_experiment _Experiment_name CBCANH _Sample_label ? save_ save_CBCACONH _Saveframe_category NMR_applied_experiment _Experiment_name CBCACONH _Sample_label ? save_ save_HNCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label ? save_ save_HNCOCA _Saveframe_category NMR_applied_experiment _Experiment_name HNCOCA _Sample_label ? save_ save_HNCO _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label ? save_ save_HNHA _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label ? save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.1 pH temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 direct internal ? ? ? 1.0 DSS N 15 "methyl protons" ppm 0.0 indirect internal ? ? ? 0.101329118 DSS C 13 "methyl protons" ppm 0.0 indirect internal ? ? ? 0.251449530 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts loop_ _Experiment_label $1H_13C_NOESY-HSQC $1H_15N_NOESY-HSQC $1H15N_TOCSY-HSQC $1H15N_HSQC $1H13C_HSQC $HCCH_TOCSY $CBCANH $CBCACONH $HNCA $HNCOCA $HNCO $HNHA stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name YFHJ 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 1 MET H H 8.25 0.003 1 2 1 MET HA H 4.51 0.000 1 3 1 MET HB2 H 2.09 0.002 2 4 1 MET HB3 H 1.98 0.011 2 5 1 MET HG2 H 2.57 0.001 2 6 1 MET HG3 H 2.53 0.001 2 7 1 MET HE H 2.09 0.000 1 8 1 MET C C 175.96 0.000 1 9 1 MET CA C 55.25 0.000 1 10 1 MET CB C 33.79 0.000 1 11 1 MET CG C 31.76 0.000 1 12 1 MET CE C 16.94 0.000 1 13 1 MET N N 118.88 0.000 1 14 2 GLY H H 8.32 0.000 1 15 2 GLY HA2 H 4.18 0.002 2 16 2 GLY HA3 H 3.77 0.001 2 17 2 GLY C C 173.68 0.000 1 18 2 GLY CA C 45.47 0.000 1 19 2 GLY N N 111.23 0.000 1 20 3 LEU H H 8.40 0.006 1 21 3 LEU HA H 4.41 0.001 1 22 3 LEU HB2 H 1.52 0.002 2 23 3 LEU HB3 H 1.28 0.000 2 24 3 LEU HG H 1.61 0.005 1 25 3 LEU HD1 H 0.77 0.004 1 26 3 LEU HD2 H 0.84 0.002 1 27 3 LEU C C 175.30 0.000 1 28 3 LEU CA C 54.71 0.000 1 29 3 LEU CB C 43.84 0.000 1 30 3 LEU CG C 26.45 0.000 1 31 3 LEU CD1 C 25.90 0.000 1 32 3 LEU CD2 C 23.19 0.000 1 33 3 LEU N N 122.47 0.000 1 34 4 LYS H H 9.00 0.002 1 35 4 LYS HA H 4.37 0.001 1 36 4 LYS HB2 H 1.96 0.002 2 37 4 LYS HB3 H 1.64 0.001 2 38 4 LYS HG2 H 1.41 0.004 2 39 4 LYS HG3 H 1.39 0.000 2 40 4 LYS HD2 H 1.48 0.001 2 41 4 LYS HD3 H 1.44 0.001 2 42 4 LYS HE2 H 2.93 0.011 2 43 4 LYS HE3 H 2.88 0.006 2 44 4 LYS C C 178.46 0.000 1 45 4 LYS CA C 52.27 0.000 1 46 4 LYS CB C 34.33 0.000 1 47 4 LYS CG C 24.54 0.000 1 48 4 LYS CD C 27.81 0.000 1 49 4 LYS CE C 42.48 0.000 1 50 4 LYS N N 120.45 0.004 1 51 5 TRP H H 9.80 0.004 1 52 5 TRP HA H 4.37 0.005 1 53 5 TRP HB2 H 3.42 0.004 2 54 5 TRP HB3 H 3.17 0.000 2 55 5 TRP HD1 H 7.20 0.002 1 56 5 TRP HE1 H 10.72 0.001 1 57 5 TRP HE3 H 7.46 0.001 1 58 5 TRP HZ2 H 7.34 0.001 1 59 5 TRP HZ3 H 6.89 0.002 1 60 5 TRP HH2 H 6.67 0.004 1 61 5 TRP C C 176.47 0.000 1 62 5 TRP CA C 60.69 0.000 1 63 5 TRP CB C 30.80 0.000 1 64 5 TRP CD1 C 128.38 0.000 1 65 5 TRP CE3 C 120.41 0.000 1 66 5 TRP CZ2 C 115.49 0.000 1 67 5 TRP CZ3 C 122.05 0.000 1 68 5 TRP CH2 C 124.59 0.000 1 69 5 TRP N N 119.99 0.016 1 70 5 TRP NE1 N 128.42 0.015 1 71 6 THR H H 6.97 0.002 1 72 6 THR HA H 4.18 0.001 1 73 6 THR HB H 4.62 0.003 1 74 6 THR HG2 H 1.34 0.002 1 75 6 THR C C 176.31 0.000 1 76 6 THR CA C 61.78 0.000 1 77 6 THR CB C 68.57 0.000 1 78 6 THR CG2 C 22.37 0.000 1 79 6 THR N N 128.77 0.000 1 80 7 ASP H H 8.45 0.003 1 81 7 ASP HA H 5.15 0.001 1 82 7 ASP HB2 H 3.14 0.000 2 83 7 ASP HB3 H 3.07 0.002 2 84 7 ASP C C 176.39 0.000 1 85 7 ASP CA C 53.90 0.000 1 86 7 ASP CB C 39.22 0.000 1 87 7 ASP N N 128.99 0.000 1 88 8 SER H H 7.98 0.002 1 89 8 SER HA H 4.00 0.003 1 90 8 SER HB2 H 4.05 0.003 2 91 8 SER HB3 H 3.72 0.002 2 92 8 SER C C 176.68 0.000 1 93 8 SER CA C 62.05 0.000 1 94 8 SER CB C 62.32 0.000 1 95 8 SER N N 115.50 0.000 1 96 9 ARG H H 8.54 0.000 1 97 9 ARG HA H 4.29 0.000 1 98 9 ARG HB2 H 1.92 0.000 2 99 9 ARG HB3 H 1.82 0.002 2 100 9 ARG HG2 H 1.66 0.002 2 101 9 ARG HG3 H 1.58 0.008 2 102 9 ARG HD2 H 3.24 0.000 2 103 9 ARG HD3 H 3.23 0.001 2 104 9 ARG C C 177.60 0.000 1 105 9 ARG CA C 58.79 0.000 1 106 9 ARG CB C 28.89 0.000 1 107 9 ARG CG C 26.72 0.000 1 108 9 ARG CD C 42.75 0.000 1 109 9 ARG N N 121.34 0.014 1 110 10 GLU H H 9.24 0.000 1 111 10 GLU HA H 3.96 0.001 1 112 10 GLU HB2 H 2.15 0.004 2 113 10 GLU HB3 H 1.92 0.004 2 114 10 GLU HG2 H 2.56 0.000 2 115 10 GLU HG3 H 2.27 0.001 2 116 10 GLU C C 181.00 0.000 1 117 10 GLU CA C 60.96 0.000 1 118 10 GLU CB C 29.44 0.000 1 119 10 GLU CG C 37.59 0.000 1 120 10 GLU N N 120.00 0.000 1 121 11 ILE H H 8.66 0.007 1 122 11 ILE HA H 3.63 0.001 1 123 11 ILE HB H 1.73 0.002 1 124 11 ILE HG12 H 2.16 0.002 2 125 11 ILE HG13 H 0.66 0.002 2 126 11 ILE HG2 H 0.89 0.003 1 127 11 ILE HD1 H 0.82 0.005 1 128 11 ILE C C 177.63 0.000 1 129 11 ILE CA C 66.40 0.000 1 130 11 ILE CB C 38.13 0.000 1 131 11 ILE CG1 C 31.07 0.000 1 132 11 ILE CG2 C 20.20 0.000 1 133 11 ILE CD1 C 13.95 0.000 1 134 11 ILE N N 119.55 0.003 1 135 12 GLY H H 8.64 0.001 1 136 12 GLY HA2 H 3.61 0.001 2 137 12 GLY HA3 H 3.76 0.001 2 138 12 GLY C C 175.38 0.000 1 139 12 GLY CA C 48.19 0.000 1 140 12 GLY N N 108.75 0.015 1 141 13 GLU H H 8.42 0.001 1 142 13 GLU HA H 3.95 0.001 1 143 13 GLU HB2 H 2.05 0.001 1 144 13 GLU HB3 H 2.05 0.001 1 145 13 GLU HG2 H 2.57 0.004 2 146 13 GLU HG3 H 2.22 0.003 2 147 13 GLU C C 178.94 0.000 1 148 13 GLU CA C 59.87 0.000 1 149 13 GLU CB C 29.16 0.000 1 150 13 GLU CG C 36.50 0.000 1 151 13 GLU N N 119.55 0.000 1 152 14 ALA H H 7.81 0.000 1 153 14 ALA HA H 4.17 0.001 1 154 14 ALA HB H 1.54 0.002 1 155 14 ALA C C 181.42 0.000 1 156 14 ALA CA C 54.98 0.000 1 157 14 ALA CB C 18.29 0.000 1 158 14 ALA N N 123.37 0.000 1 159 15 LEU H H 8.38 0.009 1 160 15 LEU HA H 3.74 0.003 1 161 15 LEU HB2 H 1.13 0.001 2 162 15 LEU HB3 H -0.15 0.003 2 163 15 LEU HG H 0.77 0.001 1 164 15 LEU HD1 H 1.63 0.005 1 165 15 LEU HD2 H 0.80 0.003 1 166 15 LEU C C 177.32 0.000 1 167 15 LEU CA C 57.70 0.000 1 168 15 LEU CB C 40.58 0.000 1 169 15 LEU CG C 27.53 0.000 1 170 15 LEU CD1 C 26.45 0.000 1 171 15 LEU CD2 C 22.64 0.000 1 172 15 LEU N N 121.12 0.011 1 173 16 TYR H H 7.17 0.002 1 174 16 TYR HA H 4.12 0.000 1 175 16 TYR HB2 H 3.05 0.004 2 176 16 TYR HB3 H 2.98 0.004 2 177 16 TYR HD1 H 7.44 0.006 1 178 16 TYR HD2 H 7.44 0.006 1 179 16 TYR HE1 H 7.00 0.004 1 180 16 TYR HE2 H 7.00 0.004 1 181 16 TYR C C 176.95 0.000 1 182 16 TYR CA C 60.42 0.000 1 183 16 TYR CB C 38.13 0.000 1 184 16 TYR CD1 C 133.30 0.000 1 185 16 TYR CD2 C 133.30 0.000 1 186 16 TYR CE1 C 118.54 0.000 1 187 16 TYR CE2 C 118.54 0.000 1 188 16 TYR N N 118.65 0.012 1 189 17 ASP H H 7.54 0.001 1 190 17 ASP HA H 4.08 0.000 1 191 17 ASP HB2 H 2.63 0.000 2 192 17 ASP HB3 H 2.50 0.000 2 193 17 ASP C C 178.11 0.000 1 194 17 ASP CA C 56.34 0.000 1 195 17 ASP CB C 41.71 0.000 1 196 17 ASP N N 115.28 0.008 1 197 18 ALA H H 7.62 0.000 1 198 18 ALA HA H 3.85 0.000 1 199 18 ALA HB H 0.89 0.001 1 200 18 ALA C C 177.83 0.000 1 201 18 ALA CA C 53.82 0.000 1 202 18 ALA CB C 18.84 0.000 1 203 18 ALA N N 120.00 0.000 1 204 19 TYR H H 7.89 0.008 1 205 19 TYR HA H 4.91 0.007 1 206 19 TYR HB2 H 3.00 0.001 2 207 19 TYR HB3 H 3.04 0.018 2 208 19 TYR HD1 H 6.88 0.001 1 209 19 TYR HD2 H 6.88 0.001 1 210 19 TYR HE1 H 6.28 0.002 1 211 19 TYR HE2 H 6.28 0.002 1 212 19 TYR CA C 55.25 0.000 1 213 19 TYR CB C 38.41 0.000 1 214 19 TYR CD1 C 133.77 0.000 1 215 19 TYR CD2 C 133.77 0.000 1 216 19 TYR CE1 C 116.90 0.000 1 217 19 TYR CE2 C 116.90 0.000 1 218 19 TYR N N 116.62 0.009 1 219 20 PRO HA H 4.41 0.001 1 220 20 PRO HB2 H 2.08 0.000 2 221 20 PRO HB3 H 1.85 0.000 2 222 20 PRO HG2 H 1.77 0.000 2 223 20 PRO HG3 H 1.89 0.001 2 224 20 PRO HD2 H 3.41 0.002 2 225 20 PRO HD3 H 3.24 0.001 2 226 20 PRO C C 177.55 0.000 1 227 20 PRO CA C 65.04 0.000 1 228 20 PRO CB C 31.88 0.000 1 229 20 PRO CG C 26.99 0.000 1 230 20 PRO CD C 50.09 0.000 1 231 21 ASP H H 8.51 0.002 1 232 21 ASP HA H 4.77 0.006 1 233 21 ASP HB2 H 2.64 0.000 2 234 21 ASP HB3 H 2.78 0.000 2 235 21 ASP C C 176.20 0.000 1 236 21 ASP CA C 53.82 0.000 1 237 21 ASP CB C 40.85 0.000 1 238 21 ASP N N 116.18 0.009 1 239 22 LEU H H 7.29 0.000 1 240 22 LEU HA H 4.36 0.001 1 241 22 LEU HB2 H 1.73 0.003 2 242 22 LEU HB3 H 1.54 0.002 2 243 22 LEU HG H 1.45 0.003 1 244 22 LEU HD1 H 0.61 0.002 1 245 22 LEU HD2 H 0.68 0.002 1 246 22 LEU C C 175.88 0.000 1 247 22 LEU CA C 54.17 0.000 1 248 22 LEU CB C 43.84 0.000 1 249 22 LEU CG C 26.99 0.000 1 250 22 LEU CD1 C 25.09 0.000 1 251 22 LEU CD2 C 24.54 0.000 1 252 22 LEU N N 122.24 0.014 1 253 23 ASP H H 8.48 0.000 1 254 23 ASP HA H 4.90 0.001 1 255 23 ASP HB2 H 2.85 0.004 2 256 23 ASP HB3 H 2.70 0.000 2 257 23 ASP CA C 50.36 0.000 1 258 23 ASP CB C 41.67 0.000 1 259 23 ASP N N 124.50 0.015 1 260 24 PRO HA H 3.46 0.003 1 261 24 PRO HB2 H 1.21 0.001 2 262 24 PRO HB3 H 0.44 0.001 2 263 24 PRO HG2 H 1.48 0.002 2 264 24 PRO HG3 H 0.93 0.002 2 265 24 PRO HD2 H 3.88 0.002 2 266 24 PRO HD3 H 3.81 0.000 2 267 24 PRO C C 176.87 0.000 1 268 24 PRO CA C 63.68 0.000 1 269 24 PRO CB C 30.52 0.000 1 270 24 PRO CG C 26.72 0.000 1 271 24 PRO CD C 50.91 0.000 1 272 25 LYS H H 8.04 0.001 1 273 25 LYS HA H 3.97 0.002 1 274 25 LYS HB2 H 1.85 0.005 2 275 25 LYS HB3 H 1.78 0.001 2 276 25 LYS HG2 H 1.42 0.003 1 277 25 LYS HG3 H 1.42 0.003 1 278 25 LYS HD2 H 1.78 0.001 2 279 25 LYS HD3 H 1.72 0.004 2 280 25 LYS HE2 H 3.04 0.003 1 281 25 LYS HE3 H 3.04 0.003 1 282 25 LYS C C 177.95 0.000 1 283 25 LYS CA C 58.79 0.000 1 284 25 LYS CB C 31.61 0.000 1 285 25 LYS CG C 25.63 0.000 1 286 25 LYS CD C 28.89 0.000 1 287 25 LYS CE C 41.12 0.000 1 288 25 LYS N N 116.40 0.020 1 289 26 THR H H 7.81 0.002 1 290 26 THR HA H 4.42 0.001 1 291 26 THR HB H 4.48 0.000 1 292 26 THR HG2 H 1.14 0.001 1 293 26 THR C C 174.86 0.000 1 294 26 THR CA C 60.96 0.000 1 295 26 THR CB C 69.93 0.000 1 296 26 THR CG2 C 21.56 0.000 1 297 26 THR N N 106.96 0.001 1 298 27 VAL H H 6.79 0.000 1 299 27 VAL HA H 4.05 0.000 1 300 27 VAL HB H 2.07 0.002 1 301 27 VAL HG1 H 1.01 0.001 1 302 27 VAL HG2 H 0.94 0.001 1 303 27 VAL C C 175.72 0.000 2 304 27 VAL CA C 62.59 0.000 1 305 27 VAL CB C 33.24 0.000 1 306 27 VAL CG1 C 22.64 0.000 1 307 27 VAL CG2 C 22.10 0.000 1 308 27 VAL N N 122.25 0.009 1 309 28 ARG H H 8.91 0.003 1 310 28 ARG HA H 4.50 0.004 1 311 28 ARG HB2 H 1.93 0.001 2 312 28 ARG HB3 H 1.75 0.002 2 313 28 ARG HG2 H 1.79 0.007 2 314 28 ARG HG3 H 1.70 0.004 2 315 28 ARG HD2 H 3.25 0.000 2 316 28 ARG HD3 H 3.19 0.001 2 317 28 ARG CA C 54.44 0.000 1 318 28 ARG CB C 31.34 0.000 1 319 28 ARG CG C 26.99 0.000 1 320 28 ARG CD C 43.57 0.000 1 321 28 ARG N N 125.62 0.000 1 322 29 PHE H H 8.98 0.000 1 323 29 PHE HA H 4.42 0.000 1 324 29 PHE HB2 H 3.20 0.000 1 325 29 PHE HB3 H 3.20 0.000 1 326 29 PHE HD1 H 7.29 0.005 1 327 29 PHE HD2 H 7.29 0.005 1 328 29 PHE HE1 H 7.39 0.006 1 329 29 PHE HE2 H 7.39 0.006 1 330 29 PHE HZ H 7.30 0.002 1 331 29 PHE CA C 60.15 0.000 1 332 29 PHE CB C 37.32 0.000 1 333 29 PHE CD1 C 130.49 0.000 1 334 29 PHE CD2 C 130.49 0.000 1 335 29 PHE CE1 C 131.90 0.000 1 336 29 PHE CE2 C 131.90 0.000 1 337 29 PHE CZ C 130.02 0.000 1 338 29 PHE N N 124.77 0.000 1 339 30 THR H H 8.00 0.000 1 340 30 THR HA H 3.96 0.002 1 341 30 THR HB H 4.09 0.001 1 342 30 THR HG2 H 1.22 0.002 1 343 30 THR C C 176.77 0.000 1 344 30 THR CA C 65.04 0.000 1 345 30 THR CB C 68.03 0.000 1 346 30 THR CG2 C 22.10 0.000 1 347 30 THR N N 110.29 0.000 1 348 31 ASP H H 6.63 0.007 1 349 31 ASP HA H 4.14 0.000 1 350 31 ASP HB2 H 2.25 0.004 2 351 31 ASP HB3 H 1.80 0.003 2 352 31 ASP C C 175.67 0.000 1 353 31 ASP CA C 56.07 0.000 1 354 31 ASP CB C 40.58 0.000 1 355 31 ASP N N 122.02 0.000 1 356 32 MET H H 7.54 0.003 1 357 32 MET HA H 3.63 0.001 1 358 32 MET HB2 H 2.19 0.002 2 359 32 MET HB3 H 2.07 0.002 2 360 32 MET HG2 H 2.80 0.007 2 361 32 MET HG3 H 2.70 0.006 2 362 32 MET HE H 2.28 0.000 1 363 32 MET C C 177.06 0.000 1 364 32 MET CA C 59.06 0.000 1 365 32 MET CB C 34.06 0.000 1 366 32 MET CG C 32.70 0.000 1 367 32 MET CE C 18.02 0.000 1 368 32 MET N N 117.08 0.016 1 369 33 HIS H H 8.22 0.000 1 370 33 HIS HA H 3.99 0.001 1 371 33 HIS HB2 H 3.13 0.001 1 372 33 HIS HB3 H 3.13 0.001 1 373 33 HIS HD2 H 6.95 0.003 1 374 33 HIS HE1 H 7.87 0.006 1 375 33 HIS C C 176.37 0.000 1 376 33 HIS CA C 61.78 0.000 1 377 33 HIS CB C 31.07 0.000 1 378 33 HIS CD2 C 118.77 0.000 1 379 33 HIS CE1 C 138.93 0.000 1 380 33 HIS N N 116.63 0.000 1 381 34 GLN H H 7.05 0.000 1 382 34 GLN HA H 3.80 0.000 1 383 34 GLN HB2 H 2.22 0.000 2 384 34 GLN HB3 H 2.11 0.000 2 385 34 GLN HG2 H 2.45 0.002 1 386 34 GLN HG3 H 2.45 0.002 1 387 34 GLN HE21 H 7.81 0.000 2 388 34 GLN HE22 H 6.84 0.000 2 389 34 GLN C C 177.59 0.000 1 390 34 GLN CA C 58.79 0.000 1 391 34 GLN CB C 28.08 0.000 1 392 34 GLN CG C 33.51 0.000 1 393 34 GLN N N 118.65 0.000 1 394 34 GLN NE2 N 115.35 0.036 1 395 35 TRP H H 7.84 0.004 1 396 35 TRP HA H 4.67 0.002 1 397 35 TRP HB2 H 3.28 0.002 2 398 35 TRP HB3 H 3.08 0.003 2 399 35 TRP HD1 H 7.15 0.014 1 400 35 TRP HE1 H 9.84 0.001 1 401 35 TRP HE3 H 7.17 0.000 1 402 35 TRP HZ2 H 7.32 0.002 1 403 35 TRP HZ3 H 7.04 0.000 1 404 35 TRP HH2 H 7.17 0.002 1 405 35 TRP C C 180.24 0.000 1 406 35 TRP CA C 57.70 0.000 1 407 35 TRP CB C 28.89 0.000 1 408 35 TRP CD1 C 124.63 0.000 1 409 35 TRP CE3 C 118.77 0.000 1 410 35 TRP CZ2 C 114.09 0.000 1 411 35 TRP CZ3 C 121.35 0.000 1 412 35 TRP CH2 C 124.63 0.000 1 413 35 TRP N N 119.10 0.000 1 414 35 TRP NE1 N 127.28 0.000 1 415 36 ILE H H 8.27 0.010 1 416 36 ILE HA H 3.41 0.005 1 417 36 ILE HB H 1.69 0.004 1 418 36 ILE HG12 H 2.09 0.003 2 419 36 ILE HG13 H 0.72 0.005 2 420 36 ILE HG2 H 1.14 0.003 1 421 36 ILE HD1 H -0.01 0.002 1 422 36 ILE C C 176.93 0.000 1 423 36 ILE CA C 65.04 0.000 1 424 36 ILE CB C 38.13 0.000 1 425 36 ILE CG1 C 30.52 0.000 1 426 36 ILE CG2 C 16.94 0.000 1 427 36 ILE CD1 C 18.02 0.000 1 428 36 ILE N N 119.32 0.000 1 429 37 CYS H H 7.24 0.002 1 430 37 CYS HA H 3.15 0.001 1 431 37 CYS HB2 H 2.88 0.005 2 432 37 CYS HB3 H 2.70 0.002 2 433 37 CYS C C 175.64 0.000 1 434 37 CYS CA C 62.32 0.000 1 435 37 CYS CB C 26.45 0.000 1 436 37 CYS N N 114.83 0.003 1 437 38 ASP H H 7.38 0.000 1 438 38 ASP HA H 4.70 0.000 2 439 38 ASP HB2 H 2.88 0.000 2 440 38 ASP HB3 H 2.72 0.000 1 441 38 ASP C C 177.22 0.000 1 442 38 ASP CA C 54.13 0.000 1 443 38 ASP CB C 41.79 0.000 1 444 38 ASP N N 117.08 0.016 1 445 39 LEU H H 7.74 0.003 1 446 39 LEU HA H 4.20 0.003 1 447 39 LEU HB2 H 2.07 0.007 2 448 39 LEU HB3 H 1.57 0.005 2 449 39 LEU HG H 2.36 0.005 1 450 39 LEU HD1 H 0.83 0.000 1 451 39 LEU HD2 H 0.79 0.009 1 452 39 LEU C C 179.68 0.000 1 453 39 LEU CA C 55.80 0.000 1 454 39 LEU CB C 41.39 0.000 1 455 39 LEU CG C 25.90 0.000 1 456 39 LEU CD1 C 26.72 0.000 1 457 39 LEU CD2 C 22.37 0.000 1 458 39 LEU N N 124.73 0.015 1 459 40 GLU H H 8.85 0.005 1 460 40 GLU HA H 4.01 0.001 1 461 40 GLU HB2 H 2.07 0.002 2 462 40 GLU HB3 H 1.97 0.004 2 463 40 GLU HG2 H 2.32 0.003 1 464 40 GLU HG3 H 2.32 0.003 1 465 40 GLU C C 177.75 0.000 1 466 40 GLU CA C 59.33 0.000 1 467 40 GLU CB C 29.71 0.000 1 468 40 GLU CG C 36.23 0.000 1 469 40 GLU N N 125.40 0.000 1 470 41 ASP H H 8.41 0.000 1 471 41 ASP HA H 4.72 0.000 1 472 41 ASP HB2 H 2.96 0.002 2 473 41 ASP HB3 H 2.42 0.000 2 474 41 ASP C C 175.85 0.000 1 475 41 ASP CA C 54.44 0.000 1 476 41 ASP CB C 40.58 0.000 1 477 41 ASP N N 113.93 0.007 1 478 42 PHE H H 7.60 0.000 1 479 42 PHE HA H 4.04 0.002 1 480 42 PHE HB2 H 3.04 0.002 2 481 42 PHE HB3 H 2.96 0.004 2 482 42 PHE HD1 H 6.71 0.008 1 483 42 PHE HD2 H 6.71 0.008 1 484 42 PHE HE1 H 6.12 0.007 1 485 42 PHE HE2 H 6.12 0.007 1 486 42 PHE HZ H 5.62 0.001 1 487 42 PHE C C 175.50 0.000 1 488 42 PHE CA C 60.69 0.000 1 489 42 PHE CB C 40.31 0.000 1 490 42 PHE CD1 C 131.66 0.000 1 491 42 PHE CD2 C 131.66 0.000 1 492 42 PHE CE1 C 130.73 0.000 1 493 42 PHE CE2 C 130.73 0.000 1 494 42 PHE CZ C 129.55 0.000 1 495 42 PHE N N 122.02 0.011 1 496 43 ASP H H 8.38 0.005 1 497 43 ASP HA H 4.68 0.000 1 498 43 ASP HB2 H 2.28 0.004 2 499 43 ASP HB3 H 2.17 0.004 2 500 43 ASP C C 172.80 0.000 1 501 43 ASP CA C 52.81 0.000 1 502 43 ASP CB C 42.48 0.000 1 503 43 ASP N N 129.89 0.003 1 504 44 ASP H H 5.29 0.001 1 505 44 ASP HA H 4.67 0.001 1 506 44 ASP HB2 H 1.82 0.002 2 507 44 ASP HB3 H 2.12 0.002 2 508 44 ASP C C 174.35 0.000 1 509 44 ASP CA C 50.63 0.000 1 510 44 ASP CB C 45.47 0.000 1 511 44 ASP N N 119.55 0.000 1 512 45 ASP H H 9.95 0.003 1 513 45 ASP HA H 5.02 0.000 1 514 45 ASP HB2 H 3.05 0.001 2 515 45 ASP HB3 H 2.88 0.002 2 516 45 ASP CA C 51.72 0.000 1 517 45 ASP CB C 42.21 0.000 1 518 45 ASP N N 122.25 0.000 1 519 46 PRO HA H 4.87 0.001 1 520 46 PRO HB2 H 2.92 0.007 2 521 46 PRO HB3 H 2.35 0.007 2 522 46 PRO HG2 H 2.35 0.002 1 523 46 PRO HG3 H 2.35 0.002 1 524 46 PRO HD2 H 4.64 0.002 2 525 46 PRO HD3 H 4.23 0.001 2 526 46 PRO C C 177.67 0.000 1 527 46 PRO CA C 65.85 0.000 1 528 46 PRO CB C 33.79 0.000 1 529 46 PRO CG C 28.04 0.000 1 530 46 PRO CD C 51.72 0.000 1 531 47 GLN H H 8.61 0.000 1 532 47 GLN HA H 4.48 0.000 1 533 47 GLN HB2 H 2.37 0.000 2 534 47 GLN HB3 H 2.17 0.000 2 535 47 GLN HG2 H 2.55 0.000 2 536 47 GLN HG3 H 2.44 0.000 2 537 47 GLN HE21 H 7.72 0.000 2 538 47 GLN HE22 H 6.88 0.000 2 539 47 GLN C C 176.66 0.000 1 540 47 GLN CA C 56.07 0.000 1 541 47 GLN CB C 28.66 0.000 1 542 47 GLN CG C 34.60 0.000 1 543 47 GLN N N 113.93 0.009 1 544 47 GLN NE2 N 112.30 0.008 1 545 48 ALA H H 7.84 0.003 1 546 48 ALA HA H 4.49 0.002 1 547 48 ALA HB H 1.65 0.005 1 548 48 ALA C C 176.36 0.000 1 549 48 ALA CA C 51.99 0.000 1 550 48 ALA CB C 19.38 0.000 1 551 48 ALA N N 122.02 0.000 1 552 49 SER H H 6.84 0.006 1 553 49 SER HA H 3.14 0.005 1 554 49 SER HB2 H 2.75 0.001 2 555 49 SER HB3 H 2.05 0.003 2 556 49 SER C C 172.85 0.000 1 557 49 SER CA C 57.70 0.000 1 558 49 SER CB C 62.86 0.000 1 559 49 SER N N 111.68 0.000 1 560 50 ASN H H 6.62 0.004 1 561 50 ASN HA H 4.50 0.002 1 562 50 ASN HB2 H 2.99 0.001 1 563 50 ASN HB3 H 2.99 0.001 1 564 50 ASN HD21 H 7.47 0.000 2 565 50 ASN HD22 H 6.79 0.001 2 566 50 ASN C C 174.95 0.000 1 567 50 ASN CA C 52.54 0.000 1 568 50 ASN CB C 39.49 0.000 1 569 50 ASN N N 113.25 0.003 1 570 50 ASN ND2 N 114.02 0.009 1 571 51 GLU H H 8.91 0.000 1 572 51 GLU HA H 3.71 0.002 1 573 51 GLU HB2 H 2.03 0.005 1 574 51 GLU HB3 H 2.03 0.005 1 575 51 GLU HG2 H 2.24 0.000 1 576 51 GLU HG3 H 2.24 0.000 1 577 51 GLU C C 177.73 0.000 1 578 51 GLU CA C 60.96 0.000 1 579 51 GLU CB C 29.16 0.000 1 580 51 GLU CG C 37.05 0.000 1 581 51 GLU N N 119.07 0.000 1 582 52 LYS H H 7.97 0.000 1 583 52 LYS HA H 4.15 0.002 1 584 52 LYS HB2 H 1.92 0.003 2 585 52 LYS HB3 H 1.86 0.002 2 586 52 LYS HG2 H 1.56 0.000 2 587 52 LYS HG3 H 1.49 0.000 2 588 52 LYS HD2 H 1.70 0.002 1 589 52 LYS HD3 H 1.70 0.002 1 590 52 LYS HE2 H 2.99 0.000 1 591 52 LYS HE3 H 2.99 0.000 1 592 52 LYS C C 180.46 0.000 1 593 52 LYS CA C 58.79 0.000 1 594 52 LYS CB C 31.34 0.000 1 595 52 LYS CG C 24.93 0.000 1 596 52 LYS CD C 28.35 0.000 1 597 52 LYS CE C 42.21 0.000 1 598 52 LYS N N 120.59 0.045 1 599 53 ILE H H 8.05 0.003 1 600 53 ILE HA H 3.85 0.002 1 601 53 ILE HB H 1.63 0.006 1 602 53 ILE HG12 H 1.67 0.002 2 603 53 ILE HG13 H 1.20 0.004 2 604 53 ILE HG2 H 1.02 0.003 1 605 53 ILE HD1 H 0.79 0.004 1 606 53 ILE C C 177.17 0.000 1 607 53 ILE CA C 63.95 0.000 1 608 53 ILE CB C 39.22 0.000 1 609 53 ILE CG1 C 29.98 0.000 1 610 53 ILE CG2 C 18.84 0.000 1 611 53 ILE CD1 C 13.13 0.000 1 612 53 ILE N N 123.37 0.000 1 613 54 LEU H H 7.68 0.017 1 614 54 LEU HA H 4.08 0.000 1 615 54 LEU HB2 H 1.38 0.013 2 616 54 LEU HB3 H 0.98 0.003 2 617 54 LEU HG H 1.62 0.005 1 618 54 LEU HD1 H 0.71 0.003 1 619 54 LEU HD2 H 0.87 0.002 1 620 54 LEU C C 178.70 0.000 1 621 54 LEU CA C 57.70 0.000 1 622 54 LEU CB C 40.58 0.000 1 623 54 LEU CG C 26.99 0.000 1 624 54 LEU CD1 C 26.72 0.000 1 625 54 LEU CD2 C 23.46 0.000 1 626 54 LEU N N 119.78 0.005 1 627 55 GLU H H 8.56 0.010 1 628 55 GLU HA H 4.05 0.002 1 629 55 GLU HB2 H 2.32 0.005 2 630 55 GLU HB3 H 2.20 0.000 2 631 55 GLU HG2 H 2.49 0.002 2 632 55 GLU HG3 H 2.34 0.002 2 633 55 GLU C C 177.75 0.000 1 634 55 GLU CA C 59.87 0.000 1 635 55 GLU CB C 29.98 0.000 1 636 55 GLU CG C 36.77 0.000 1 637 55 GLU N N 121.35 0.000 1 638 56 ALA H H 7.63 0.002 1 639 56 ALA HA H 4.20 0.002 1 640 56 ALA HB H 1.64 0.003 1 641 56 ALA C C 180.86 0.000 1 642 56 ALA CA C 55.53 0.000 1 643 56 ALA CB C 18.29 0.000 1 644 56 ALA N N 119.99 0.016 1 645 57 ILE H H 7.36 0.000 1 646 57 ILE HA H 3.77 0.004 1 647 57 ILE HB H 2.06 0.001 1 648 57 ILE HG12 H 2.21 0.004 2 649 57 ILE HG13 H 1.29 0.004 2 650 57 ILE HG2 H 1.02 0.001 1 651 57 ILE HD1 H 1.35 0.001 1 652 57 ILE C C 177.55 0.000 1 653 57 ILE CA C 65.31 0.000 1 654 57 ILE CB C 39.49 0.000 1 655 57 ILE CG1 C 30.80 0.000 1 656 57 ILE CG2 C 19.11 0.000 1 657 57 ILE CD1 C 15.58 0.000 1 658 57 ILE N N 118.88 0.000 1 659 58 LEU H H 8.61 0.009 1 660 58 LEU HA H 4.41 0.003 1 661 58 LEU HB2 H 2.30 0.006 2 662 58 LEU HB3 H 1.68 0.001 2 663 58 LEU HG H 1.73 0.003 1 664 58 LEU HD1 H 1.05 0.004 1 665 58 LEU HD2 H 1.07 0.003 1 666 58 LEU C C 178.43 0.000 1 667 58 LEU CA C 58.24 0.000 1 668 58 LEU CB C 42.21 0.000 1 669 58 LEU CG C 27.26 0.000 1 670 58 LEU CD1 C 26.18 0.000 1 671 58 LEU CD2 C 23.46 0.000 1 672 58 LEU N N 58.73 0.000 1 673 59 LEU H H 8.42 0.002 1 674 59 LEU HA H 4.13 0.002 1 675 59 LEU HB2 H 1.96 0.003 2 676 59 LEU HB3 H 1.64 0.000 2 677 59 LEU HG H 2.00 0.001 1 678 59 LEU HD1 H 0.99 0.004 1 679 59 LEU HD2 H 0.95 0.001 1 680 59 LEU C C 180.22 0.000 1 681 59 LEU CA C 58.52 0.000 1 682 59 LEU CB C 41.67 0.000 1 683 59 LEU CG C 27.10 0.000 1 684 59 LEU CD1 C 25.36 0.000 1 685 59 LEU CD2 C 23.19 0.000 1 686 59 LEU N N 117.31 0.013 1 687 60 VAL H H 7.26 0.005 1 688 60 VAL HA H 3.88 0.000 1 689 60 VAL HB H 2.48 0.002 1 690 60 VAL HG1 H 1.14 0.001 1 691 60 VAL HG2 H 1.27 0.004 1 692 60 VAL C C 177.94 0.000 1 693 60 VAL CA C 66.13 0.000 1 694 60 VAL CB C 31.88 0.000 1 695 60 VAL CG1 C 21.83 0.000 1 696 60 VAL CG2 C 21.56 0.000 1 697 60 VAL N N 119.55 0.000 1 698 61 TRP H H 8.23 0.008 1 699 61 TRP HA H 4.50 0.002 1 700 61 TRP HB2 H 3.80 0.001 2 701 61 TRP HB3 H 3.34 0.002 2 702 61 TRP HD1 H 7.58 0.011 1 703 61 TRP HE1 H 11.28 0.002 1 704 61 TRP HE3 H 7.56 0.000 1 705 61 TRP HZ2 H 7.66 0.001 1 706 61 TRP HZ3 H 7.15 0.000 1 707 61 TRP HH2 H 7.14 0.000 1 708 61 TRP C C 178.93 0.000 1 709 61 TRP CA C 59.06 0.000 1 710 61 TRP CB C 30.52 0.000 1 711 61 TRP CD1 C 124.87 0.000 1 712 61 TRP CE3 C 120.88 0.000 1 713 61 TRP CZ2 C 45.47 0.000 1 714 61 TRP CZ3 C 121.12 0.000 1 715 61 TRP CH2 C 124.32 0.000 1 716 61 TRP N N 123.82 0.006 1 717 61 TRP NE1 N 128.41 0.008 1 718 62 LEU H H 9.18 0.004 1 719 62 LEU HA H 3.83 0.001 1 720 62 LEU HB2 H 1.95 0.000 2 721 62 LEU HB3 H 1.54 0.000 2 722 62 LEU HG H 1.64 0.005 1 723 62 LEU HD1 H 0.89 0.011 1 724 62 LEU HD2 H 0.76 0.002 1 725 62 LEU C C 179.12 0.000 1 726 62 LEU CA C 58.52 0.000 1 727 62 LEU CB C 42.21 0.000 1 728 62 LEU CG C 27.53 0.000 1 729 62 LEU CD1 C 26.45 0.000 1 730 62 LEU CD2 C 24.27 0.000 1 731 62 LEU N N 118.20 0.010 1 732 63 ASP H H 7.57 0.000 1 733 63 ASP HA H 4.52 0.000 1 734 63 ASP HB2 H 2.89 0.000 2 735 63 ASP HB3 H 2.72 0.000 2 736 63 ASP C C 178.62 0.000 1 737 63 ASP CA C 56.61 0.000 1 738 63 ASP CB C 41.25 0.000 1 739 63 ASP N N 118.65 0.004 1 740 64 GLU H H 8.19 0.002 1 741 64 GLU HA H 3.99 0.011 1 742 64 GLU HB2 H 1.90 0.002 2 743 64 GLU HB3 H 1.61 0.005 2 744 64 GLU HG2 H 2.42 0.001 2 745 64 GLU HG3 H 2.08 0.000 2 746 64 GLU C C 178.98 0.000 1 747 64 GLU CA C 57.43 0.000 1 748 64 GLU CB C 29.71 0.000 1 749 64 GLU CG C 35.69 0.000 1 750 64 GLU N N 119.10 0.008 1 751 65 ALA H H 7.72 0.002 1 752 65 ALA HA H 4.29 0.006 1 753 65 ALA HB H 1.52 0.003 1 754 65 ALA C C 177.12 0.000 1 755 65 ALA CA C 52.54 0.000 1 756 65 ALA CB C 19.92 0.000 1 757 65 ALA N N 119.77 0.000 1 758 66 GLU H H 7.46 0.000 1 759 66 GLU HA H 4.06 0.003 1 760 66 GLU HB2 H 2.06 0.003 1 761 66 GLU HB3 H 2.06 0.003 1 762 66 GLU HG2 H 2.33 0.010 1 763 66 GLU HG3 H 2.33 0.010 1 764 66 GLU CA C 58.79 0.000 1 765 66 GLU CB C 30.80 0.000 1 766 66 GLU CG C 37.05 0.000 1 767 66 GLU N N 125.17 0.000 1 stop_ save_