data_6955 #Corrected using PDB structure: 2F09A # #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 # 5 T HA 4.69 5.62 # 7 E HA 4.96 3.58 # 32 N HA 3.92 5.04 # 34 L HA 4.12 5.16 # 35 L HA 4.19 4.97 # 36 H HA 4.44 5.42 # 39 Q HA 3.78 4.97 # 57 S HA 3.81 4.88 # 67 R HA 3.70 4.51 # 68 D HA 4.36 5.36 # 70 I HA 3.51 4.70 # 80 P HA 4.29 5.48 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 67 R CA 58.61 52.70 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 15 L CB 47.65 41.10 # 31 D CB 39.02 46.36 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 8 Y C 177.16 171.72 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 28 F N 116.07 128.01 # 68 D N 116.63 131.22 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 28 F H 7.21 9.25 # 29 V H 8.64 6.58 # 53 Y H 10.16 7.61 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.12 -0.21 0.00 0.00 -0.65 -0.21 # #bmr6955.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6955.str file): #HA CA CB CO N HN #N/A -0.10 -0.10 +0.00 -0.65 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.05 +/-0.21 +/-0.27 +/-0.21 +/-0.53 +/-0.12 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.436 0.923 0.982 0.347 0.638 0.172 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.194 0.919 1.175 0.907 2.265 0.534 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution Structure of the gene product of E. coli gene ydhA ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Shaw G. S. . 2 Revington M. J. . stop_ _BMRB_accession_number 6955 _BMRB_flat_file_name bmr6955.str _Entry_type new _Submission_date 2006-01-27 _Accession_date 2006-01-27 _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' 441 '15N chemical shifts' 79 '13C chemical shifts' 316 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; The solution structure of the protein ydhA from Escherichia coli ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 16937244 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Revington M. J. . 2 Semesi A. . . 3 Yee A. . . 4 Arrowsmith C. H. . 5 Shaw G. S. . stop_ _Journal_abbreviation "J. Biomol. NMR" _Journal_volume 35 _Journal_issue 4 _Page_first 295 _Page_last 300 _Year 2006 loop_ _Keyword "8 strand beta-barrel" "Structural Genomics" "Ontario Centre for Structural Proteomics" "OCSP" stop_ save_ ################################## # Molecular system description # ################################## save_system_ydhA _Saveframe_category molecular_system _Mol_system_name "Hypothetical protein ydhA" _Abbreviation_common ydhA _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "Hypothetical protein ydhA" $ydhA stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2F09 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_ydhA _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Hypothetical protein ydhA" _Name_variant . _Abbreviation_common ydhA _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 102 _Mol_residue_sequence ; MGSSHHHHHHSSGLVPRGSH MQTDTLEYQCDEKPLTVKLN NPRQEVSFVYDNQLLHLKQG ISASGARYTDGIYVFWSKGD EATVYKRDRIVLNNCQLQNP QR ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -19 MET 2 -18 GLY 3 -17 SER 4 -16 SER 5 -15 HIS 6 -14 HIS 7 -13 HIS 8 -12 HIS 9 -11 HIS 10 -10 HIS 11 -9 SER 12 -8 SER 13 -7 GLY 14 -6 LEU 15 -5 VAL 16 -4 PRO 17 -3 ARG 18 -2 GLY 19 -1 SER 20 0 HIS 21 1 MET 22 2 GLN 23 3 THR 24 4 ASP 25 5 THR 26 6 LEU 27 7 GLU 28 8 TYR 29 9 GLN 30 10 CYS 31 11 ASP 32 12 GLU 33 13 LYS 34 14 PRO 35 15 LEU 36 16 THR 37 17 VAL 38 18 LYS 39 19 LEU 40 20 ASN 41 21 ASN 42 22 PRO 43 23 ARG 44 24 GLN 45 25 GLU 46 26 VAL 47 27 SER 48 28 PHE 49 29 VAL 50 30 TYR 51 31 ASP 52 32 ASN 53 33 GLN 54 34 LEU 55 35 LEU 56 36 HIS 57 37 LEU 58 38 LYS 59 39 GLN 60 40 GLY 61 41 ILE 62 42 SER 63 43 ALA 64 44 SER 65 45 GLY 66 46 ALA 67 47 ARG 68 48 TYR 69 49 THR 70 50 ASP 71 51 GLY 72 52 ILE 73 53 TYR 74 54 VAL 75 55 PHE 76 56 TRP 77 57 SER 78 58 LYS 79 59 GLY 80 60 ASP 81 61 GLU 82 62 ALA 83 63 THR 84 64 VAL 85 65 TYR 86 66 LYS 87 67 ARG 88 68 ASP 89 69 ARG 90 70 ILE 91 71 VAL 92 72 LEU 93 73 ASN 94 74 ASN 95 75 CYS 96 76 GLN 97 77 LEU 98 78 GLN 99 79 ASN 100 80 PRO 101 81 GLN 102 82 ARG stop_ _Sequence_homology_query_date 2007-03-02 _Sequence_homology_query_revised_last_date 2007-03-02 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 2F09 "A Chain A, Solution Structure Of The GeneProduct Of E. Coli Gene Ydha" 100.00 102 100 100 4e-56 DBJ BAA15400.2 "predicted lipoprotein [Escherichia coliW3110]" 93.58 109 100 100 3e-42 GenBank AAA24708.1 "ORF; putative" 124.39 82 100 100 3e-42 GenBank ABB66112.1 "conserved hypothetical protein [Shigellaboydii Sb227]" 124.39 82 100 100 3e-42 GenBank EAY47457.1 "lipoprotein [Escherichia coli B]" 95.33 107 100 100 3e-42 GenBank AAC74711.2 "predicted lipoprotein [Escherichia coliK12]" 93.58 109 100 100 3e-42 GenBank AAN80491.1 "AE016761_66 Hypothetical protein ydhA[Escherichia coli CFT073]" 93.58 109 99 100 8e-42 REF YP_407940.1 "hypothetical protein SBO_1495[Shigella boydii Sb227]" 124.39 82 100 100 3e-42 REF ZP_00698510.1 "COG3895: Predicted periplasmicprotein [Shigella boydii BS512]" 95.33 107 99 99 3e-42 REF ZP_00703946.1 "COG3895: Predicted periplasmicprotein [Escherichia coli E24377A]" 95.33 107 99 99 3e-42 REF AP_002261.1 "predicted lipoprotein [Escherichiacoli W3110]" 93.58 109 100 100 3e-42 REF NP_416156.4 "predicted lipoprotein [Escherichiacoli K12]" 93.58 109 100 100 3e-42 SWISS-PROT P28224 "YDHA_ECOLI Hypothetical protein ydhA" 93.58 109 100 100 3e-42 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "Hypothetical protein ydhA" 10 CYS SG "Hypothetical protein ydhA" 75 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $ydhA "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 _Vector_name $ydhA 'recombinant technology' "E. coli" Escherichia coli . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $ydhA 0.5 mM "[U-13C; U-15N]" "sodium phosphate" 10 mM . NaCl 400 mM . dithiothreitol 10 mM . "sodium azide" 0.01 % . benzamidine 1 mM . H2O 90 % . D2O 10 % . stop_ save_ ############################ # Computer software used # ############################ save_VNMR _Saveframe_category software _Name VNMR _Version 6.1B loop_ _Task collection stop_ _Details "Varian Inc." save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version 2.3 loop_ _Task processing stop_ _Details ; Frank Delaglio Stephan Grzesiek, Guang Zhu, Geerten W. Vuister, John Pfeifer, and Ad Bax. ; save_ save_NMRVIEW _Saveframe_category software _Name NMRVIEW _Version 5.2.2 loop_ _Task "data analysis" stop_ _Details "B.A. Johnson" save_ save_CYANA _Saveframe_category software _Name CYANA _Version 2.032.3 loop_ _Task refinement stop_ _Details "Guntert, P., Mumenthaler, C. and Wuthrich, K." save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task refinement stop_ _Details ; A. T. Brunger, P. D. Adams, G. M. Clore, W. L. Delano, P. Gros, R. W. Grosse-Kunstleve, J. -S. Jiang, J. Kuszewski, M. Nilges, N. S. Pannu, R. J. Read, L. M. Rice, T. Simonson, G. L. Warren. ; save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 13C-separated NOESY 3D 15N-separated NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 . pH temperature 298.0 . K 'ionic strength' 410 . mM pressure 1 . atm 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 external direct cylindrical . parallel 1.0 DSS C 13 "methyl protons" ppm 0.0 . indirect cylindrical . . 0.25144952 DSS N 15 "methyl protons" ppm 0.0 . indirect cylindrical . . 0.10132905 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "Hypothetical protein ydhA" 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 GLN CA C 56.41 0.060 1 2 2 GLN HA H 4.44 0.030 1 3 2 GLN CB C 29.29 0.060 1 4 2 GLN HB2 H 2.27 0.030 1 5 2 GLN HB3 H 2.09 0.030 1 6 2 GLN CG C 33.84 0.060 1 7 2 GLN HG3 H 2.43 0.030 1 8 2 GLN NE2 N 112.66 0.10 1 9 2 GLN HE21 H 7.62 0.030 1 10 2 GLN HE22 H 6.88 0.030 1 11 2 GLN C C 175.36 0.060 1 12 3 THR N N 114.18 0.10 1 13 3 THR H H 8.00 0.030 1 14 3 THR CA C 60.93 0.060 1 15 3 THR HA H 5.05 0.030 1 16 3 THR CB C 70.55 0.060 1 17 3 THR HB H 4.11 0.030 1 18 3 THR CG2 C 21.63 0.060 1 19 3 THR HG2 H 1.12 0.030 1 20 3 THR C C 173.77 0.060 1 21 4 ASP N N 123.97 0.10 1 22 4 ASP H H 8.86 0.030 1 23 4 ASP CA C 53.62 0.060 1 24 4 ASP HA H 4.97 0.030 1 25 4 ASP CB C 43.52 0.060 1 26 4 ASP HB2 H 2.60 0.030 1 27 4 ASP HB3 H 2.67 0.030 1 28 4 ASP C C 175.25 0.060 1 29 5 THR N N 117.60 0.10 1 30 5 THR H H 8.60 0.030 1 31 5 THR CA C 62.67 0.060 1 32 5 THR HA H 4.81 0.030 1 33 5 THR CB C 69.64 0.060 1 34 5 THR HB H 4.00 0.030 1 35 5 THR CG2 C 22.10 0.060 1 36 5 THR HG2 H 1.04 0.030 1 37 5 THR C C 173.11 0.060 1 38 6 LEU N N 129.71 0.10 1 39 6 LEU H H 9.60 0.030 1 40 6 LEU CA C 53.84 0.060 1 41 6 LEU HA H 4.46 0.030 1 42 6 LEU CB C 43.51 0.060 1 43 6 LEU HB2 H 1.23 0.030 1 44 6 LEU HB3 H 1.79 0.030 1 45 6 LEU CG C 27.48 0.060 1 46 6 LEU HG H 1.58 0.030 1 47 6 LEU CD1 C 25.87 0.060 1 48 6 LEU HD1 H 0.92 0.030 1 49 6 LEU CD2 C 23.55 0.060 1 50 6 LEU HD2 H 0.90 0.030 1 51 6 LEU C C 174.52 0.060 1 52 7 GLU N N 121.58 0.10 1 53 7 GLU H H 8.54 0.030 1 54 7 GLU CA C 54.52 0.060 1 55 7 GLU HA H 5.08 0.030 1 56 7 GLU CB C 30.14 0.060 1 57 7 GLU HB2 H 1.73 0.030 1 58 7 GLU HB3 H 1.87 0.030 1 59 7 GLU CG C 34.79 0.060 1 60 7 GLU HG2 H 2.06 0.030 1 61 7 GLU HG3 H 2.20 0.030 1 62 7 GLU C C 174.58 0.060 1 63 8 TYR N N 119.56 0.10 1 64 8 TYR H H 9.35 0.030 1 65 8 TYR CA C 57.15 0.060 1 66 8 TYR HA H 4.40 0.030 1 67 8 TYR CB C 42.56 0.060 1 68 8 TYR HB2 H 2.60 0.030 1 69 8 TYR HB3 H 3.16 0.030 1 70 8 TYR HD1 H 7.42 0.030 3 71 8 TYR C C 177.16 0.060 1 72 9 GLN N N 120.45 0.10 1 73 9 GLN H H 8.57 0.030 1 74 9 GLN CA C 55.70 0.060 1 75 9 GLN HA H 4.66 0.030 1 76 9 GLN CB C 30.28 0.060 1 77 9 GLN HB2 H 1.99 0.030 1 78 9 GLN HB3 H 2.13 0.030 1 79 9 GLN CG C 33.33 0.060 1 80 9 GLN HG2 H 2.27 0.030 1 81 9 GLN HG3 H 2.39 0.030 1 82 9 GLN C C 175.48 0.060 1 83 10 CYS N N 125.64 0.10 1 84 10 CYS H H 7.86 0.030 1 85 10 CYS CA C 54.80 0.060 1 86 10 CYS HA H 5.22 0.030 1 87 10 CYS CB C 45.33 0.060 1 88 10 CYS HB2 H 3.37 0.030 1 89 10 CYS HB3 H 3.75 0.030 1 90 10 CYS C C 173.80 0.060 1 91 11 ASP N N 122.11 0.10 1 92 11 ASP H H 8.86 0.030 1 93 11 ASP CA C 58.11 0.060 1 94 11 ASP HA H 4.31 0.030 1 95 11 ASP CB C 39.21 0.060 1 96 11 ASP HB2 H 3.06 0.030 1 97 11 ASP HB3 H 2.68 0.030 1 98 11 ASP C C 179.02 0.060 1 99 12 GLU N N 116.15 0.10 1 100 12 GLU H H 9.65 0.030 1 101 12 GLU CA C 60.26 0.060 1 102 12 GLU HA H 4.05 0.030 1 103 12 GLU CB C 29.98 0.060 1 104 12 GLU HB2 H 2.08 0.030 1 105 12 GLU HB3 H 2.25 0.030 1 106 12 GLU CG C 37.60 0.060 1 107 12 GLU HG2 H 2.31 0.030 1 108 12 GLU HG3 H 2.73 0.030 1 111 13 LYS H H 7.00 0.030 1 112 13 LYS CA C 54.50 0.060 1 113 13 LYS HA H 5.20 0.030 1 114 13 LYS CB C 31.56 0.060 1 115 13 LYS HB2 H 2.03 0.030 1 116 13 LYS HB3 H 1.86 0.030 1 117 13 LYS HG2 H 1.19 0.030 1 118 13 LYS HG3 H 1.36 0.030 1 119 13 LYS CD C 29.25 0.060 1 120 13 LYS HD2 H 1.05 0.030 1 121 13 LYS HD3 H 1.01 0.030 1 122 13 LYS CE C 42.89 0.060 1 123 13 LYS HE2 H 2.37 0.030 1 124 13 LYS HE3 H 2.60 0.030 1 125 14 PRO CA C 62.89 0.060 1 126 14 PRO HA H 4.88 0.030 1 127 14 PRO CB C 32.14 0.060 1 128 14 PRO HB2 H 2.15 0.030 1 129 14 PRO HB3 H 2.31 0.030 1 130 14 PRO CG C 27.46 0.060 1 131 14 PRO HG2 H 2.05 0.030 1 132 14 PRO HG3 H 2.14 0.030 1 133 14 PRO CD C 50.87 0.060 1 134 14 PRO HD2 H 4.14 0.030 1 135 14 PRO HD3 H 3.80 0.030 1 136 14 PRO C C 174.77 0.060 1 137 15 LEU N N 121.30 0.10 1 138 15 LEU H H 8.48 0.030 1 139 15 LEU CA C 54.81 0.060 1 140 15 LEU HA H 4.72 0.030 1 141 15 LEU CB C 47.54 0.060 1 142 15 LEU HB2 H 1.28 0.030 1 143 15 LEU HB3 H 1.59 0.030 1 144 15 LEU CG C 27.37 0.060 1 145 15 LEU HG H 1.07 0.030 1 146 15 LEU CD1 C 25.03 0.060 1 147 15 LEU HD1 H 0.04 0.030 1 148 15 LEU CD2 C 22.22 0.060 1 149 15 LEU HD2 H 0.58 0.030 1 150 15 LEU C C 174.52 0.060 1 151 16 THR N N 125.36 0.10 1 152 16 THR H H 8.58 0.030 1 153 16 THR CA C 62.13 0.060 1 154 16 THR HA H 5.06 0.030 1 155 16 THR CB C 69.77 0.060 1 156 16 THR HB H 3.88 0.030 1 157 16 THR CG2 C 22.16 0.060 1 158 16 THR HG2 H 1.14 0.030 1 159 16 THR C C 173.93 0.060 1 160 17 VAL N N 127.41 0.10 1 161 17 VAL H H 9.48 0.030 1 162 17 VAL CA C 60.81 0.060 1 163 17 VAL HA H 4.53 0.030 1 164 17 VAL CB C 34.89 0.060 1 165 17 VAL HB H 2.00 0.030 1 166 17 VAL CG2 C 21.64 0.060 1 167 17 VAL HG2 H 0.40 0.030 1 168 17 VAL CG1 C 20.66 0.060 1 169 17 VAL HG1 H 0.42 0.030 1 170 17 VAL C C 174.07 0.060 1 171 18 LYS N N 125.16 0.10 1 172 18 LYS H H 8.91 0.030 1 173 18 LYS CA C 54.36 0.060 1 174 18 LYS HA H 5.07 0.030 1 175 18 LYS CB C 33.09 0.060 1 176 18 LYS HB2 H 1.61 0.030 1 177 18 LYS HB3 H 1.82 0.030 1 178 18 LYS CG C 24.92 0.060 1 179 18 LYS HG2 H 1.34 0.030 1 180 18 LYS HG3 H 1.43 0.030 1 181 18 LYS CD C 28.89 0.060 1 182 18 LYS HD2 H 1.54 0.030 1 183 18 LYS HD3 H 1.65 0.030 1 184 18 LYS CE C 44.74 0.060 1 185 18 LYS HE2 H 2.88 0.030 1 186 18 LYS HE3 H 2.89 0.030 1 187 18 LYS C C 175.35 0.060 1 188 19 LEU N N 127.71 0.10 1 189 19 LEU H H 9.11 0.030 1 190 19 LEU CA C 53.89 0.060 1 191 19 LEU HA H 4.79 0.030 1 192 19 LEU CB C 44.31 0.060 1 193 19 LEU HB2 H 1.19 0.030 1 194 19 LEU HB3 H 1.80 0.030 1 195 19 LEU CG C 27.97 0.060 1 196 19 LEU HG H 1.43 0.030 1 197 19 LEU CD1 C 25.90 0.060 1 198 19 LEU HD1 H 0.88 0.030 1 199 19 LEU CD2 C 23.54 0.060 1 200 19 LEU HD2 H 0.76 0.030 1 201 19 LEU C C 174.43 0.060 1 202 20 ASN N N 125.36 0.10 1 203 20 ASN H H 9.03 0.030 1 204 20 ASN CA C 51.82 0.060 1 205 20 ASN HA H 5.04 0.030 1 206 20 ASN CB C 39.19 0.060 1 207 20 ASN HB2 H 2.65 0.030 1 208 20 ASN HB3 H 3.05 0.030 1 211 21 ASN H H 8.80 0.030 1 212 21 ASN CA C 58.35 0.060 1 213 21 ASN HA H 5.05 0.030 1 214 21 ASN CB C 36.91 0.060 1 215 21 ASN HB2 H 2.65 0.030 1 216 21 ASN HB3 H 3.05 0.030 1 217 22 PRO CA C 66.42 0.060 1 218 22 PRO HA H 4.40 0.030 1 219 22 PRO CB C 31.10 0.060 1 220 22 PRO HB2 H 1.88 0.030 1 221 22 PRO HB3 H 2.42 0.030 1 222 22 PRO CG C 28.42 0.060 1 223 22 PRO HG2 H 2.21 0.030 1 224 22 PRO HG3 H 2.06 0.030 1 225 22 PRO CD C 50.45 0.060 1 226 22 PRO HD2 H 4.12 0.030 1 227 22 PRO HD3 H 4.15 0.030 1 228 22 PRO C C 178.39 0.060 1 229 23 ARG N N 111.65 0.10 1 230 23 ARG H H 7.44 0.030 1 231 23 ARG CA C 55.79 0.060 1 232 23 ARG HA H 4.38 0.030 1 233 23 ARG CB C 30.98 0.060 1 234 23 ARG HB2 H 1.89 0.030 1 235 23 ARG HB3 H 2.08 0.030 1 236 23 ARG CG C 27.97 0.060 1 237 23 ARG HG2 H 1.60 0.030 1 238 23 ARG HG3 H 1.36 0.030 1 239 23 ARG CD C 43.17 0.060 1 240 23 ARG HD2 H 3.27 0.030 1 241 23 ARG HD3 H 3.21 0.030 1 242 23 ARG C C 174.91 0.060 1 243 24 GLN N N 117.44 0.10 1 244 24 GLN H H 8.29 0.030 1 245 24 GLN CA C 56.62 0.060 1 246 24 GLN HA H 4.23 0.030 1 247 24 GLN CB C 26.85 0.060 1 248 24 GLN HB2 H 2.41 0.030 1 249 24 GLN HB3 H 2.50 0.030 1 250 24 GLN CG C 34.41 0.060 1 251 24 GLN HG2 H 2.35 0.030 1 252 24 GLN HG3 H 2.52 0.030 1 253 24 GLN C C 174.14 0.060 1 254 25 GLU N N 115.02 0.10 1 255 25 GLU H H 7.75 0.030 1 256 25 GLU CA C 54.26 0.060 1 257 25 GLU HA H 5.75 0.030 1 258 25 GLU CB C 36.43 0.060 1 259 25 GLU HB2 H 1.81 0.030 1 260 25 GLU HB3 H 1.92 0.030 1 261 25 GLU HG2 H 2.07 0.030 1 262 25 GLU HG3 H 2.23 0.030 1 263 25 GLU C C 175.80 0.060 1 264 26 VAL N N 116.35 0.10 1 265 26 VAL H H 8.62 0.030 1 266 26 VAL CA C 58.76 0.060 1 267 26 VAL HA H 5.25 0.030 1 268 26 VAL CB C 34.70 0.060 1 269 26 VAL HB H 1.35 0.030 1 270 26 VAL CG2 C 19.20 0.060 1 271 26 VAL HG2 H 0.23 0.030 1 272 26 VAL CG1 C 20.60 0.060 1 273 26 VAL HG1 H 0.00 0.030 1 274 26 VAL C C 176.27 0.060 1 275 27 SER N N 115.14 0.10 1 276 27 SER H H 8.79 0.030 1 277 27 SER CA C 56.21 0.060 1 278 27 SER HA H 5.32 0.030 1 279 27 SER CB C 66.19 0.060 1 280 27 SER HB2 H 3.58 0.030 1 281 27 SER HB3 H 3.57 0.030 1 282 27 SER C C 173.38 0.060 1 283 28 PHE N N 116.07 0.10 1 284 28 PHE H H 7.42 0.030 1 285 28 PHE CA C 55.76 0.060 1 286 28 PHE HA H 4.76 0.030 1 287 28 PHE CB C 39.75 0.060 1 288 28 PHE HB2 H 2.92 0.030 1 289 28 PHE HB3 H 3.71 0.030 1 290 28 PHE HD1 H 7.20 0.030 3 291 28 PHE C C 172.25 0.060 1 292 29 VAL N N 120.04 0.10 1 293 29 VAL H H 8.85 0.030 1 294 29 VAL CA C 60.99 0.060 1 295 29 VAL HA H 4.88 0.030 1 296 29 VAL CB C 32.55 0.060 1 297 29 VAL HB H 1.88 0.030 1 298 29 VAL CG2 C 20.74 0.060 1 299 29 VAL HG2 H 0.72 0.030 1 300 29 VAL CG1 C 22.13 0.060 1 301 29 VAL HG1 H 0.74 0.030 1 302 29 VAL C C 175.92 0.060 1 303 30 TYR N N 126.52 0.10 1 304 30 TYR H H 8.69 0.030 1 305 30 TYR CA C 58.77 0.060 1 306 30 TYR HA H 4.40 0.030 1 307 30 TYR CB C 42.00 0.060 1 308 30 TYR HB2 H 2.50 0.030 1 309 30 TYR HB3 H 2.98 0.030 1 310 30 TYR C C 174.39 0.060 1 311 31 ASP N N 127.57 0.10 1 312 31 ASP H H 8.21 0.030 1 313 31 ASP CA C 55.21 0.060 1 314 31 ASP HA H 3.98 0.030 1 315 31 ASP CB C 38.92 0.060 1 316 31 ASP HB2 H 2.22 0.030 1 317 31 ASP HB3 H 2.99 0.030 1 318 31 ASP C C 175.37 0.060 1 319 32 ASN N N 107.95 0.10 1 320 32 ASN H H 8.52 0.030 1 321 32 ASN CA C 54.66 0.060 1 322 32 ASN HA H 4.04 0.030 1 323 32 ASN CB C 37.88 0.060 1 324 32 ASN HB2 H 2.85 0.030 1 325 32 ASN HB3 H 3.04 0.030 1 326 32 ASN C C 173.58 0.060 1 327 33 GLN N N 117.72 0.10 1 328 33 GLN H H 7.73 0.030 1 329 33 GLN CA C 54.27 0.060 1 330 33 GLN HA H 4.55 0.030 1 331 33 GLN CB C 32.08 0.060 1 332 33 GLN HB2 H 2.10 0.030 1 333 33 GLN HB3 H 2.34 0.030 1 334 33 GLN CG C 39.15 0.060 1 335 33 GLN HG2 H 2.31 0.030 1 336 33 GLN HG3 H 1.99 0.030 1 337 33 GLN C C 172.94 0.060 1 338 34 LEU N N 123.75 0.10 1 339 34 LEU H H 8.37 0.030 1 340 34 LEU CA C 54.75 0.060 1 341 34 LEU HA H 4.24 0.030 1 342 34 LEU CB C 41.25 0.060 1 343 34 LEU HB2 H 1.23 0.030 1 344 34 LEU HB3 H 1.75 0.030 1 345 34 LEU CG C 26.99 0.060 1 346 34 LEU HG H 1.22 0.030 1 347 34 LEU CD1 C 26.00 0.060 1 348 34 LEU HD1 H 0.87 0.030 1 349 34 LEU CD2 C 23.00 0.060 1 350 34 LEU HD2 H 0.61 0.030 1 351 34 LEU C C 175.01 0.060 1 352 35 LEU N N 129.46 0.10 1 353 35 LEU H H 8.51 0.030 1 354 35 LEU CA C 53.64 0.060 1 355 35 LEU HA H 4.31 0.030 1 356 35 LEU CB C 42.66 0.060 1 357 35 LEU HB2 H 0.67 0.030 1 358 35 LEU HB3 H 0.74 0.030 1 359 35 LEU CG C 26.71 0.060 1 360 35 LEU HG H 1.28 0.030 1 361 35 LEU CD1 C 24.97 0.060 1 362 35 LEU HD1 H -0.23 0.030 1 363 35 LEU CD2 C 22.94 0.060 1 364 35 LEU HD2 H 0.36 0.030 1 365 35 LEU C C 175.68 0.060 1 366 36 HIS N N 117.07 0.10 1 367 36 HIS H H 8.55 0.030 1 368 36 HIS CA C 55.09 0.060 1 369 36 HIS HA H 4.56 0.030 1 370 36 HIS CB C 30.92 0.060 1 371 36 HIS HB2 H 2.82 0.030 1 372 36 HIS HB3 H 3.01 0.030 1 373 36 HIS C C 173.74 0.060 1 374 37 LEU N N 122.88 0.10 1 375 37 LEU H H 9.32 0.030 1 376 37 LEU CA C 53.73 0.060 1 377 37 LEU HA H 4.56 0.030 1 378 37 LEU CB C 42.89 0.060 1 379 37 LEU HB2 H 1.14 0.030 1 380 37 LEU HB3 H 1.86 0.030 1 381 37 LEU HG H 1.43 0.030 1 382 37 LEU CD1 C 27.40 0.060 1 383 37 LEU HD1 H 0.77 0.030 1 384 37 LEU CD2 C 25.72 0.060 1 385 37 LEU HD2 H 0.86 0.030 1 386 37 LEU C C 174.78 0.060 1 387 38 LYS N N 124.47 0.10 1 388 38 LYS H H 8.00 0.030 1 389 38 LYS CA C 55.57 0.060 1 390 38 LYS HA H 5.20 0.030 1 391 38 LYS CB C 34.84 0.060 1 392 38 LYS HB2 H 2.17 0.030 1 393 38 LYS HB3 H 2.06 0.030 1 394 38 LYS CG C 24.91 0.060 1 395 38 LYS HG2 H 1.59 0.030 1 396 38 LYS HG3 H 1.73 0.030 1 397 38 LYS CD C 28.99 0.060 1 398 38 LYS HD2 H 1.90 0.030 1 399 38 LYS HD3 H 1.98 0.030 1 400 38 LYS CE C 42.49 0.060 1 401 38 LYS HE2 H 3.14 0.030 1 402 38 LYS HE3 H 3.21 0.030 1 403 38 LYS C C 177.64 0.060 1 404 39 GLN N N 126.83 0.10 1 405 39 GLN H H 9.11 0.030 1 406 39 GLN CA C 58.20 0.060 1 407 39 GLN HA H 3.90 0.030 1 409 39 GLN HB2 H 2.14 0.030 1 410 39 GLN HB3 H 1.95 0.030 1 411 39 GLN CG C 33.31 0.060 1 412 39 GLN HG2 H 1.54 0.030 1 413 39 GLN HG3 H 2.50 0.030 1 414 39 GLN C C 176.27 0.060 1 415 40 GLY N N 114.74 0.10 1 416 40 GLY H H 8.78 0.030 1 417 40 GLY CA C 43.57 0.060 1 418 40 GLY HA2 H 3.68 0.030 1 419 40 GLY HA3 H 4.61 0.030 1 420 40 GLY C C 173.34 0.060 1 421 41 ILE N N 121.13 0.10 1 422 41 ILE H H 8.40 0.030 1 423 41 ILE CA C 61.37 0.060 1 424 41 ILE HA H 4.20 0.030 1 425 41 ILE CB C 38.39 0.060 1 426 41 ILE HB H 1.76 0.030 1 427 41 ILE CG1 C 27.54 0.060 1 428 41 ILE HG12 H 1.51 0.030 1 429 41 ILE HG13 H 1.22 0.030 1 430 41 ILE CD1 C 12.56 0.060 1 431 41 ILE HD1 H 0.87 0.030 1 432 41 ILE CG2 C 17.20 0.060 1 433 41 ILE HG2 H 0.88 0.030 1 435 42 SER N N 117.76 0.10 1 436 42 SER H H 8.45 0.030 1 437 42 SER CA C 57.31 0.060 1 438 42 SER HA H 5.24 0.030 1 439 42 SER CB C 65.26 0.060 1 440 42 SER HB2 H 3.83 0.030 1 441 42 SER HB3 H 3.72 0.030 1 442 43 ALA N N 120.89 0.10 1 443 43 ALA H H 8.05 0.030 1 444 43 ALA CA C 53.69 0.060 1 445 43 ALA HA H 4.41 0.030 1 446 43 ALA CB C 19.09 0.060 1 447 43 ALA HB H 1.53 0.030 1 449 44 SER N N 109.32 0.10 1 450 44 SER H H 7.73 0.030 1 451 44 SER CA C 58.21 0.060 1 452 44 SER HA H 4.50 0.030 1 454 44 SER HB3 H 3.92 0.030 1 455 45 GLY N N 109.84 0.10 1 456 45 GLY H H 8.37 0.030 1 457 45 GLY CA C 45.66 0.060 1 458 45 GLY HA2 H 4.11 0.030 1 459 45 GLY HA3 H 4.35 0.030 1 460 45 GLY C C 171.99 0.060 1 461 46 ALA N N 125.04 0.10 1 462 46 ALA H H 9.14 0.030 1 463 46 ALA CA C 51.23 0.060 1 464 46 ALA HA H 4.78 0.030 1 465 46 ALA CB C 21.58 0.060 1 466 46 ALA HB H 1.45 0.030 1 467 46 ALA C C 174.51 0.060 1 468 47 ARG N N 122.86 0.10 1 469 47 ARG H H 8.80 0.030 1 470 47 ARG CA C 55.02 0.060 1 471 47 ARG HA H 5.18 0.030 1 472 47 ARG CB C 34.33 0.060 1 473 47 ARG HB2 H 2.16 0.030 1 474 47 ARG HB3 H 2.38 0.030 1 475 47 ARG CG C 28.94 0.060 1 476 47 ARG HG2 H 1.26 0.030 1 477 47 ARG HG3 H 1.37 0.030 1 478 47 ARG CD C 43.05 0.060 1 479 47 ARG HD2 H 2.37 0.030 1 480 47 ARG HD3 H 2.66 0.030 1 481 47 ARG C C 173.91 0.060 1 482 48 TYR N N 123.31 0.10 1 483 48 TYR H H 9.38 0.030 1 484 48 TYR CA C 55.59 0.060 1 485 48 TYR HA H 5.18 0.030 1 486 48 TYR CB C 41.16 0.060 1 487 48 TYR HB2 H 2.76 0.030 1 488 48 TYR HB3 H 3.00 0.030 1 489 48 TYR HD1 H 6.65 0.030 3 490 48 TYR C C 175.41 0.060 1 491 49 THR N N 115.49 0.10 1 492 49 THR H H 9.57 0.030 1 493 49 THR CA C 59.55 0.060 1 494 49 THR HA H 5.77 0.030 1 495 49 THR CB C 71.58 0.060 1 496 49 THR HB H 4.25 0.030 1 497 49 THR CG2 C 18.19 0.060 1 498 49 THR HG2 H 1.23 0.030 1 499 49 THR C C 171.90 0.060 1 500 50 ASP N N 127.04 0.10 1 501 50 ASP H H 8.36 0.030 1 502 50 ASP CA C 53.39 0.060 1 503 50 ASP HA H 5.25 0.030 1 505 50 ASP HB2 H 3.00 0.030 1 506 50 ASP HB3 H 3.41 0.030 1 507 50 ASP C C 177.45 0.060 1 508 51 GLY N N 110.46 0.10 1 509 51 GLY H H 9.05 0.030 1 510 51 GLY CA C 45.06 0.060 1 511 51 GLY HA2 H 4.61 0.030 1 512 51 GLY HA3 H 3.66 0.030 1 513 51 GLY C C 173.80 0.060 1 514 52 ILE N N 121.89 0.10 1 515 52 ILE H H 8.84 0.030 1 516 52 ILE CA C 63.89 0.060 1 517 52 ILE HA H 4.01 0.030 1 518 52 ILE CB C 40.03 0.060 1 519 52 ILE HB H 1.99 0.030 1 520 52 ILE CG1 C 27.51 0.060 1 521 52 ILE HG12 H 1.46 0.030 1 522 52 ILE HG13 H 1.76 0.030 1 523 52 ILE CD1 C 12.85 0.060 1 524 52 ILE HD1 H 0.90 0.030 1 525 52 ILE CG2 C 17.24 0.060 1 526 52 ILE HG2 H 0.43 0.030 1 527 52 ILE C C 176.26 0.060 1 528 53 TYR N N 122.74 0.10 1 529 53 TYR H H 10.37 0.030 1 530 53 TYR CA C 57.75 0.060 1 531 53 TYR HA H 5.38 0.030 1 532 53 TYR CB C 41.14 0.060 1 533 53 TYR HB2 H 2.79 0.030 1 534 53 TYR HB3 H 2.95 0.030 1 535 53 TYR C C 177.64 0.060 1 536 54 VAL N N 122.15 0.10 1 537 54 VAL H H 9.23 0.030 1 538 54 VAL CA C 60.77 0.060 1 539 54 VAL HA H 4.76 0.030 1 540 54 VAL CB C 36.30 0.060 1 541 54 VAL HB H 2.07 0.030 1 542 54 VAL HG2 H 0.89 0.030 1 543 54 VAL CG1 C 21.15 0.060 1 544 54 VAL HG1 H 0.94 0.030 1 545 54 VAL C C 174.46 0.060 1 546 55 PHE N N 128.07 0.10 1 547 55 PHE H H 9.42 0.030 1 548 55 PHE CA C 56.88 0.060 1 549 55 PHE HA H 5.34 0.030 1 550 55 PHE CB C 43.22 0.060 1 551 55 PHE HB2 H 3.12 0.030 1 552 55 PHE HB3 H 2.95 0.030 1 553 55 PHE HD1 H 7.23 0.030 3 554 55 PHE C C 172.84 0.060 1 555 56 TRP N N 130.42 0.10 1 556 56 TRP H H 8.85 0.030 1 557 56 TRP CA C 54.47 0.060 1 558 56 TRP HA H 5.90 0.030 1 559 56 TRP CB C 31.84 0.060 1 560 56 TRP HB2 H 2.88 0.030 1 561 56 TRP HB3 H 3.52 0.030 1 562 56 TRP NE1 N 128.18 0.10 1 563 56 TRP HE1 H 10.07 0.030 1 564 56 TRP C C 174.40 0.060 1 565 57 SER N N 120.67 0.10 1 566 57 SER H H 9.24 0.030 1 567 57 SER CA C 55.62 0.060 1 568 57 SER HA H 3.93 0.030 1 569 57 SER CB C 65.35 0.060 1 570 57 SER HB2 H 3.92 0.030 1 571 57 SER HB3 H 3.78 0.030 1 572 57 SER C C 173.11 0.060 1 573 58 LYS N N 124.91 0.10 1 574 58 LYS H H 8.24 0.030 1 575 58 LYS CA C 55.91 0.060 1 576 58 LYS HA H 4.44 0.030 1 578 58 LYS HB2 H 1.56 0.030 1 579 58 LYS HB3 H 1.34 0.030 1 580 58 LYS CG C 29.35 0.060 1 581 58 LYS HG2 H 1.94 0.030 1 582 58 LYS HG3 H 1.38 0.030 1 583 58 LYS CD C 24.68 0.060 1 584 58 LYS HD2 H 1.03 0.030 1 585 58 LYS HD3 H 1.05 0.030 1 586 58 LYS HE2 H 2.42 0.030 1 587 58 LYS HE3 H 2.53 0.030 1 588 58 LYS C C 176.33 0.060 1 589 59 GLY N N 116.37 0.10 1 590 59 GLY H H 8.98 0.030 1 591 59 GLY CA C 47.43 0.060 1 592 59 GLY HA2 H 3.72 0.030 1 593 59 GLY HA3 H 4.06 0.030 1 594 59 GLY C C 175.04 0.060 1 595 60 ASP N N 127.77 0.10 1 596 60 ASP H H 9.06 0.030 1 597 60 ASP CA C 54.46 0.060 1 598 60 ASP HA H 4.77 0.030 1 599 60 ASP CB C 40.82 0.060 1 600 60 ASP HB2 H 2.80 0.030 1 601 60 ASP HB3 H 3.05 0.030 1 602 60 ASP C C 174.19 0.060 1 603 61 GLU N N 117.72 0.10 1 604 61 GLU H H 7.93 0.030 1 605 61 GLU CA C 54.62 0.060 1 606 61 GLU HA H 5.63 0.030 1 607 61 GLU CB C 33.74 0.060 1 608 61 GLU HB2 H 1.93 0.030 1 609 61 GLU HB3 H 2.08 0.030 1 610 61 GLU CG C 36.74 0.060 1 611 61 GLU HG2 H 1.81 0.030 1 612 61 GLU HG3 H 2.28 0.030 1 613 61 GLU C C 176.35 0.060 1 614 62 ALA N N 123.55 0.10 1 615 62 ALA H H 8.74 0.030 1 616 62 ALA CA C 51.48 0.060 1 617 62 ALA HA H 5.09 0.030 1 618 62 ALA CB C 22.85 0.060 1 619 62 ALA HB H 0.39 0.030 1 620 62 ALA C C 175.35 0.060 1 621 63 THR N N 114.42 0.10 1 622 63 THR H H 7.99 0.030 1 623 63 THR CA C 61.88 0.060 1 624 63 THR HA H 4.41 0.030 1 625 63 THR CB C 72.75 0.060 1 626 63 THR HB H 3.77 0.030 1 627 63 THR CG2 C 23.10 0.060 1 628 63 THR HG2 H 0.98 0.030 1 629 63 THR C C 172.58 0.060 1 630 64 VAL N N 122.26 0.10 1 631 64 VAL H H 8.37 0.030 1 632 64 VAL CA C 60.67 0.060 1 633 64 VAL HA H 5.49 0.030 1 634 64 VAL CB C 33.43 0.060 1 635 64 VAL HB H 1.84 0.030 1 636 64 VAL CG2 C 20.70 0.060 1 637 64 VAL HG2 H 0.96 0.030 1 638 64 VAL CG1 C 22.23 0.060 1 639 64 VAL HG1 H 0.79 0.030 1 640 64 VAL C C 175.04 0.060 1 641 65 TYR N N 126.20 0.10 1 642 65 TYR H H 9.87 0.030 1 643 65 TYR CA C 56.15 0.060 1 644 65 TYR HA H 4.85 0.030 1 645 65 TYR CB C 41.67 0.060 1 646 65 TYR HB3 H 2.96 0.030 1 647 65 TYR C C 175.67 0.060 1 648 66 LYS N N 121.03 0.10 1 649 66 LYS H H 9.27 0.030 1 650 66 LYS CA C 56.35 0.060 1 651 66 LYS HA H 4.29 0.030 1 652 66 LYS CB C 35.67 0.060 1 653 66 LYS HB2 H 1.82 0.030 1 654 66 LYS HB3 H 1.90 0.030 1 655 66 LYS CG C 26.06 0.060 1 656 66 LYS HG2 H 0.35 0.030 1 657 66 LYS HG3 H 0.76 0.030 1 658 66 LYS HD2 H 1.82 0.030 1 659 66 LYS HD3 H 1.56 0.030 1 660 66 LYS CE C 42.10 0.060 1 661 66 LYS HE2 H 2.77 0.030 1 662 66 LYS HE3 H 2.86 0.030 1 664 67 ARG N N 126.05 0.10 1 665 67 ARG H H 9.05 0.030 1 666 67 ARG CA C 58.72 0.060 1 667 67 ARG HA H 3.82 0.030 1 668 67 ARG CB C 27.25 0.060 1 669 67 ARG HB2 H 1.99 0.030 1 670 67 ARG HB3 H 2.10 0.030 1 671 67 ARG CG C 29.25 0.060 1 672 67 ARG HG2 H 1.63 0.030 1 673 67 ARG HG3 H 1.54 0.030 1 674 67 ARG CD C 42.90 0.060 1 675 67 ARG HD2 H 3.28 0.030 1 676 67 ARG HD3 H 3.37 0.030 1 677 68 ASP N N 116.63 0.10 1 678 68 ASP H H 8.73 0.030 1 679 68 ASP CA C 54.35 0.060 1 680 68 ASP HA H 4.48 0.030 1 681 68 ASP CB C 40.25 0.060 1 682 68 ASP HB2 H 2.76 0.030 1 683 68 ASP HB3 H 2.96 0.030 1 684 68 ASP C C 175.33 0.060 1 685 69 ARG N N 120.09 0.10 1 686 69 ARG H H 8.00 0.030 1 687 69 ARG CA C 54.64 0.060 1 688 69 ARG HA H 4.71 0.030 1 689 69 ARG CB C 32.40 0.060 1 690 69 ARG HB2 H 1.98 0.030 1 691 69 ARG HB3 H 1.88 0.030 1 692 69 ARG CG C 26.99 0.060 1 693 69 ARG HG2 H 2.02 0.030 1 694 69 ARG HG3 H 1.60 0.030 1 695 69 ARG CD C 43.50 0.060 1 696 69 ARG HD2 H 3.23 0.030 1 697 69 ARG HD3 H 3.14 0.030 1 698 69 ARG C C 175.50 0.060 1 699 70 ILE N N 124.99 0.10 1 700 70 ILE H H 8.83 0.030 1 701 70 ILE CA C 63.66 0.060 1 702 70 ILE HA H 3.63 0.030 1 703 70 ILE CB C 37.91 0.060 1 704 70 ILE HB H 1.54 0.030 1 705 70 ILE CG1 C 29.41 0.060 1 706 70 ILE HG12 H 1.34 0.030 1 707 70 ILE HG13 H 0.14 0.030 1 708 70 ILE CD1 C 13.37 0.060 1 709 70 ILE HD1 H 0.60 0.030 1 710 70 ILE CG2 C 17.20 0.060 1 711 70 ILE HG2 H 0.58 0.030 1 712 70 ILE C C 177.02 0.060 1 713 71 VAL N N 120.27 0.10 1 714 71 VAL H H 8.88 0.030 1 715 71 VAL CA C 61.38 0.060 1 716 71 VAL HA H 4.63 0.030 1 717 71 VAL CB C 32.64 0.060 1 718 71 VAL HB H 2.43 0.030 1 719 71 VAL CG2 C 18.72 0.060 1 720 71 VAL HG2 H 0.41 0.030 1 721 71 VAL CG1 C 23.09 0.060 1 722 71 VAL HG1 H 0.96 0.030 1 723 71 VAL C C 175.77 0.060 1 724 72 LEU N N 121.26 0.10 1 725 72 LEU H H 7.38 0.030 1 726 72 LEU CA C 54.67 0.060 1 727 72 LEU HA H 4.89 0.030 1 728 72 LEU CB C 44.25 0.060 1 729 72 LEU HB2 H 1.56 0.030 1 730 72 LEU HB3 H 1.34 0.030 1 731 72 LEU HG H 0.87 0.030 1 732 72 LEU CD1 C 26.62 0.060 1 733 72 LEU HD1 H 0.86 0.030 1 734 72 LEU CD2 C 25.43 0.060 1 735 72 LEU HD2 H 0.91 0.030 1 736 72 LEU C C 174.01 0.060 1 737 73 ASN N N 122.05 0.10 1 738 73 ASN H H 10.24 0.030 1 739 73 ASN CA C 51.46 0.060 1 740 73 ASN HA H 4.94 0.030 1 741 73 ASN CB C 43.38 0.060 1 742 73 ASN HB2 H 2.68 0.030 1 743 73 ASN HB3 H 2.82 0.030 1 744 73 ASN C C 175.12 0.060 1 745 74 ASN N N 117.22 0.10 1 746 74 ASN H H 9.18 0.030 1 747 74 ASN CA C 53.73 0.060 1 748 74 ASN HA H 4.43 0.030 1 749 74 ASN CB C 36.77 0.060 1 750 74 ASN HB2 H 2.75 0.030 1 751 74 ASN HB3 H 2.97 0.030 1 752 74 ASN C C 174.98 0.060 1 753 75 CYS N N 113.86 0.10 1 754 75 CYS H H 7.74 0.030 1 755 75 CYS CA C 56.67 0.060 1 756 75 CYS HA H 5.32 0.030 1 757 75 CYS CB C 42.56 0.060 1 758 75 CYS HB2 H 2.81 0.030 1 759 75 CYS HB3 H 3.00 0.030 1 760 75 CYS C C 174.97 0.060 1 761 76 GLN N N 123.51 0.10 1 762 76 GLN H H 8.78 0.030 1 763 76 GLN CA C 54.18 0.060 1 764 76 GLN HA H 5.15 0.030 1 765 76 GLN CB C 30.77 0.060 1 766 76 GLN HB2 H 2.04 0.030 1 767 76 GLN HB3 H 2.18 0.030 1 768 76 GLN CG C 33.25 0.060 1 769 76 GLN HG2 H 2.32 0.030 1 770 76 GLN HG3 H 2.48 0.030 1 771 76 GLN C C 176.97 0.060 1 772 77 LEU N N 130.86 0.10 1 773 77 LEU H H 9.20 0.030 1 774 77 LEU CA C 55.89 0.060 1 775 77 LEU HA H 3.79 0.030 1 776 77 LEU CB C 42.69 0.060 1 777 77 LEU HB2 H 1.28 0.030 1 778 77 LEU HB3 H 1.67 0.030 1 779 77 LEU HG H 1.28 0.030 1 780 77 LEU CD1 C 25.77 0.060 1 781 77 LEU HD1 H 0.72 0.030 1 782 77 LEU CD2 C 23.51 0.060 1 783 77 LEU HD2 H 0.46 0.030 1 785 78 GLN N N 124.28 0.10 1 786 78 GLN H H 9.28 0.030 1 787 78 GLN CA C 54.49 0.060 1 788 78 GLN HA H 4.37 0.030 1 789 78 GLN CB C 30.02 0.060 1 790 78 GLN HB2 H 1.95 0.030 1 791 78 GLN HB3 H 1.88 0.030 1 792 78 GLN CG C 31.20 0.060 1 793 78 GLN HG2 H 2.31 0.030 1 794 78 GLN HG3 H 2.23 0.030 1 796 79 ASN H H 8.49 0.030 1 797 79 ASN CA C 53.61 0.060 1 798 79 ASN HA H 4.98 0.030 1 799 79 ASN CB C 43.87 0.060 1 800 79 ASN HB2 H 2.72 0.030 1 801 80 PRO CA C 63.47 0.060 1 802 80 PRO HA H 4.41 0.030 1 803 80 PRO CB C 32.21 0.060 1 804 80 PRO HB2 H 2.20 0.030 1 805 80 PRO HB3 H 1.93 0.030 1 806 80 PRO CG C 27.34 0.060 1 807 80 PRO HG2 H 1.93 0.030 1 808 80 PRO HG3 H 2.09 0.030 1 809 80 PRO CD C 50.73 0.060 1 810 80 PRO HD2 H 3.65 0.030 1 811 80 PRO HD3 H 3.57 0.030 1 812 80 PRO C C 176.86 0.060 1 813 81 GLN N N 120.05 0.10 1 814 81 GLN H H 8.50 0.030 1 815 81 GLN CA C 55.75 0.060 1 816 81 GLN HA H 4.33 0.030 1 817 81 GLN CB C 29.41 0.060 1 818 81 GLN HB2 H 2.13 0.030 1 819 81 GLN HB3 H 2.00 0.030 1 820 81 GLN CG C 33.82 0.060 1 821 81 GLN HG2 H 2.36 0.030 1 822 81 GLN HG3 H 2.40 0.030 1 825 82 ARG H H 7.95 0.030 1 827 82 ARG HA H 4.18 0.030 1 829 82 ARG HB2 H 1.75 0.030 1 830 82 ARG HB3 H 1.86 0.030 1 831 82 ARG CG C 28.27 0.060 1 832 82 ARG HG2 H 1.55 0.030 1 833 82 ARG HG3 H 1.65 0.030 1 834 82 ARG CD C 41.90 0.060 1 835 82 ARG HD2 H 3.11 0.030 1 836 82 ARG HD3 H 3.20 0.030 1 stop_ save_