data_5742 #Corrected using PDB structure: 1XZOA # #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 # 45 C HA 3.73 4.72 # 47 T HA 4.60 3.87 # 48 I HA 4.28 3.30 # 76 S HA 5.57 4.79 #112 I HA 4.30 3.48 #131 D HA 4.61 5.53 #132 Q HA 4.35 3.04 #154 G HA 4.35 2.83 #173 L HA 4.36 3.61 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 83 K CB 29.72 35.00 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted #131 D N 117.92 128.89 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.07 2.42 2.50 N/A 0.35 0.05 # #bmr5742.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5742.str file): #HA CA CB CO N HN #N/A +2.46 +2.46 N/A +0.35 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.03 +/-0.18 +/-0.20 N/A +/-0.34 +/-0.06 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.835 0.965 0.994 N/A 0.757 0.638 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.158 1.038 1.082 N/A 2.069 0.359 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of soluble domain of Sco1 from Bacillus Subtilis ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Balatri E. . . 2 Banci L. . . 3 Bertini I. . . 4 Cantini F. . . 5 Ciofi-Baffoni S. . . stop_ _BMRB_accession_number 5742 _BMRB_flat_file_name bmr5742.str _Entry_type new _Submission_date 2003-03-15 _Accession_date 2003-03-17 _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' 925 '15N chemical shifts' 176 '13C chemical shifts' 398 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structure of Sco1: a thioredoxin-like protein involved in cytochrome c oxidase assembly ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 14604533 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Balatri Erica . . 2 Banci Lucia . . 3 Bertini Ivano . . 4 Cantini Francesca . . 5 Ciofi-Baffoni Simone . . stop_ _Journal_abbreviation "Structure (Cambridge, MA, U. S.)" _Journal_volume 11 _Journal_issue 11 _Page_first 1431 _Page_last 1443 _Year 2003 loop_ _Keyword "COX assembly protein" "copper protein" "NMR structure" "Sco1 from B. subtilis" "thioredoxin-like fold" "YPMQ" stop_ save_ ################################## # Molecular system description # ################################## save_system_Sco1 _Saveframe_category molecular_system _Mol_system_name "COX assembly protein" _Abbreviation_common Sco1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Sco1 $Sco1 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Biological_function "protein required for Cytochrome c oxidase assembly" stop_ loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1ON4 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_Sco1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Sco1 _Name_variant . _Abbreviation_common Sco1 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 174 _Mol_residue_sequence ; HMLEIKDPLNYEVEPFTFQN QDGKNVSLESLKGEVWLADF IFTNCETICPPMTAHMTDLQ KKLKAENIDVRIISFSVDPE NDKPKQLKKFAANYPLSFDN WDFLTGYSQSEIEEFALKSF KAIVKKPEGEDQVIHQSSFY LVGPDGKVLKDYNGVENTPY DDIISDVKSASTLK ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 MET 3 LEU 4 GLU 5 ILE 6 LYS 7 ASP 8 PRO 9 LEU 10 ASN 11 TYR 12 GLU 13 VAL 14 GLU 15 PRO 16 PHE 17 THR 18 PHE 19 GLN 20 ASN 21 GLN 22 ASP 23 GLY 24 LYS 25 ASN 26 VAL 27 SER 28 LEU 29 GLU 30 SER 31 LEU 32 LYS 33 GLY 34 GLU 35 VAL 36 TRP 37 LEU 38 ALA 39 ASP 40 PHE 41 ILE 42 PHE 43 THR 44 ASN 45 CYS 46 GLU 47 THR 48 ILE 49 CYS 50 PRO 51 PRO 52 MET 53 THR 54 ALA 55 HIS 56 MET 57 THR 58 ASP 59 LEU 60 GLN 61 LYS 62 LYS 63 LEU 64 LYS 65 ALA 66 GLU 67 ASN 68 ILE 69 ASP 70 VAL 71 ARG 72 ILE 73 ILE 74 SER 75 PHE 76 SER 77 VAL 78 ASP 79 PRO 80 GLU 81 ASN 82 ASP 83 LYS 84 PRO 85 LYS 86 GLN 87 LEU 88 LYS 89 LYS 90 PHE 91 ALA 92 ALA 93 ASN 94 TYR 95 PRO 96 LEU 97 SER 98 PHE 99 ASP 100 ASN 101 TRP 102 ASP 103 PHE 104 LEU 105 THR 106 GLY 107 TYR 108 SER 109 GLN 110 SER 111 GLU 112 ILE 113 GLU 114 GLU 115 PHE 116 ALA 117 LEU 118 LYS 119 SER 120 PHE 121 LYS 122 ALA 123 ILE 124 VAL 125 LYS 126 LYS 127 PRO 128 GLU 129 GLY 130 GLU 131 ASP 132 GLN 133 VAL 134 ILE 135 HIS 136 GLN 137 SER 138 SER 139 PHE 140 TYR 141 LEU 142 VAL 143 GLY 144 PRO 145 ASP 146 GLY 147 LYS 148 VAL 149 LEU 150 LYS 151 ASP 152 TYR 153 ASN 154 GLY 155 VAL 156 GLU 157 ASN 158 THR 159 PRO 160 TYR 161 ASP 162 ASP 163 ILE 164 ILE 165 SER 166 ASP 167 VAL 168 LYS 169 SER 170 ALA 171 SER 172 THR 173 LEU 174 LYS 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 1ON4 "A Chain A, Solution Structure Of SolubleDomain Of Sco1 From Bacillus Subtilis" 100.00 174 100 100 5e-98 EMBL CAB14093.1 "ypmQ [Bacillus subtilis subsp. subtilisstr. 168]" 90.16 193 99 99 6e-95 GenBank AAA96641.1 "29% identity with a Pseudomonas stutzerihypothetical protein; putative [Bacillus subtilis]" 90.16 193 99 99 6e-95 PIR H69938 "conserved hypothetical protein ypmQ -Bacillus subtilis" 90.16 193 99 99 6e-95 REF NP_390058.1 "similar to hypothetical proteins[Bacillus subtilis]" 90.16 193 99 99 6e-95 SWISS-PROT P54178 "YPMQ_BACSU Hypothetical protein ypmQ" 90.16 193 99 99 6e-95 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain _Plasmid _Gene_mnemonic $Sco1 "Bacillus subtilis" 1423 Eubacteria . Bacillus subtilis "BL21 (DE3)PLYSS" PET16B YPMQ 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 $Sco1 'recombinant technology' "Escherichia 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 $Sco1 1.5 mM "[U-15N; U-13C]" "potassium phosphate" 100 mM . DTT 2 mM . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Sco1 1.5 mM . "potassium phosphate" 100 mM . DTT 2 mM . D2O 90 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR loop_ _Task "collection" "processing" stop_ save_ save_XEASY _Saveframe_category software _Name XEASY _Version "version 1.3" loop_ _Task "data analysis" stop_ save_ save_GARANT _Saveframe_category software _Name GARANT _Version 2.0 loop_ _Task "data analysis" stop_ save_ save_DYANA _Saveframe_category software _Name DYANA _Version 1.5 loop_ _Task "structure solution" stop_ save_ save_CYANA _Saveframe_category software _Name CYANA _Version 1.0 loop_ _Task "structure solution" stop_ save_ save_AMBER _Saveframe_category software _Name AMBER _Version 5 loop_ _Task refinement stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 500 save_ save_NMR_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 600 save_ save_NMR_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 700 save_ save_NMR_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AVANCE _Field_strength 800 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; CBCANH CBCA(CO)NH HNCO HN(CA)CO (H)CCH-TOCSY 2D NOESY 3D 15N-separated NOESY 3D 13C-separated NOESY HNHA 2D NOESY ; save_ ####################### # Sample conditions # ####################### save_sample_cond_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 'ionic strength' 100 0.02 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 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_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 Sco1 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 MET HA H 4.37 0.02 . 2 2 MET HB2 H 1.96 0.02 . 3 3 LEU N N 124.03 0.3 . 4 3 LEU H H 8.49 0.02 . 6 3 LEU HA H 4.32 0.02 . 8 3 LEU HB2 H 1.58 0.02 . 9 3 LEU HG H 1.54 0.02 . 10 3 LEU HD1 H 0.80 0.02 . 11 3 LEU CD1 C 22.80 0.06 . 12 4 GLU N N 121.39 0.3 . 13 4 GLU H H 8.19 0.02 . 14 4 GLU HA H 4.25 0.02 . 15 4 GLU HB2 H 1.94 0.02 . 16 4 GLU HB3 H 1.77 0.02 . 17 4 GLU HG2 H 2.06 0.02 . 18 5 ILE N N 122.54 0.3 . 19 5 ILE H H 7.88 0.02 . 21 5 ILE HA H 3.91 0.02 . 22 5 ILE HB H 1.62 0.02 . 23 5 ILE HG2 H 0.63 0.02 . 24 5 ILE CG2 C 17.17 0.06 . 25 5 ILE HG12 H 1.52 0.02 . 26 5 ILE HG13 H 1.07 0.02 . 27 5 ILE HD1 H 0.79 0.02 . 28 5 ILE CD1 C 13.11 0.06 . 29 6 LYS N N 129.15 0.3 . 30 6 LYS H H 8.51 0.02 . 31 6 LYS HA H 4.10 0.02 . 32 6 LYS HB2 H 1.62 0.02 . 33 6 LYS HG2 H 1.34 0.02 . 34 6 LYS HD2 H 1.56 0.02 . 35 6 LYS HE2 H 2.85 0.02 . 37 7 ASP H H 8.81 0.02 . 39 7 ASP HA H 4.29 0.02 . 41 7 ASP HB2 H 2.57 0.02 . 42 7 ASP HB3 H 2.46 0.02 . 43 8 PRO HA H 4.53 0.02 . 44 8 PRO HG2 H 1.87 0.02 . 45 8 PRO HG3 H 1.78 0.02 . 46 8 PRO HD2 H 3.47 0.02 . 47 8 PRO HD3 H 3.53 0.02 . 48 9 LEU N N 121.22 0.3 . 49 9 LEU H H 8.10 0.02 . 50 9 LEU CA C 56.86 0.06 . 51 9 LEU HA H 3.54 0.02 . 52 9 LEU CB C 39.68 0.06 . 53 9 LEU HB2 H 0.74 0.02 . 54 9 LEU HB3 H -0.19 0.02 . 55 9 LEU CG C 25.93 0.06 . 56 9 LEU HG H 1.37 0.02 . 57 9 LEU HD1 H 0.59 0.02 . 58 9 LEU HD2 H 0.66 0.02 . 59 9 LEU CD1 C 24.36 0.06 . 60 9 LEU CD2 C 21.24 0.06 . 61 10 ASN N N 110.48 0.3 . 62 10 ASN H H 7.84 0.02 . 64 10 ASN HA H 4.11 0.02 . 65 10 ASN CB C 35.93 0.06 . 66 10 ASN HB2 H 2.89 0.02 . 67 10 ASN HB3 H 2.67 0.02 . 68 10 ASN ND2 N 107.82 0.3 . 69 10 ASN HD21 H 7.20 0.02 . 70 10 ASN HD22 H 6.38 0.02 . 71 11 TYR N N 115.77 0.3 . 72 11 TYR H H 6.48 0.02 . 73 11 TYR HA H 4.77 0.02 . 74 11 TYR CB C 36.55 0.06 . 75 11 TYR HB2 H 3.06 0.02 . 76 11 TYR HB3 H 2.53 0.02 . 77 11 TYR HE1 H 6.60 0.02 . 78 11 TYR HD1 H 6.62 0.02 . 79 12 GLU N N 123.53 0.3 . 80 12 GLU H H 8.74 0.02 . 81 12 GLU CA C 56.24 0.06 . 82 12 GLU HA H 4.25 0.02 . 83 12 GLU CB C 29.99 0.06 . 84 12 GLU HB2 H 1.79 0.02 . 85 12 GLU CG C 36.24 0.06 . 86 12 GLU HG2 H 2.11 0.02 . 87 12 GLU HG3 H 2.00 0.02 . 88 13 VAL N N 126.18 0.3 . 89 13 VAL H H 7.70 0.02 . 90 13 VAL CA C 63.43 0.06 . 91 13 VAL HA H 3.23 0.02 . 92 13 VAL CB C 31.86 0.06 . 93 13 VAL HB H 2.04 0.02 . 94 13 VAL HG1 H 1.53 0.02 . 95 13 VAL HG2 H 0.51 0.02 . 96 13 VAL CG1 C 22.49 0.06 . 97 13 VAL CG2 C 23.43 0.06 . 99 14 GLU H H 7.99 0.02 . 100 14 GLU CA C 54.99 0.06 . 101 14 GLU HA H 4.29 0.02 . 102 14 GLU CB C 29.99 0.06 . 103 14 GLU HB2 H 2.11 0.02 . 104 14 GLU HB3 H 1.80 0.02 . 105 14 GLU CG C 33.43 0.06 . 106 14 GLU HG2 H 2.38 0.02 . 107 14 GLU HG3 H 2.26 0.02 . 108 15 PRO CD C 49.68 0.06 . 109 15 PRO CA C 64.05 0.06 . 110 15 PRO HA H 4.10 0.02 . 111 15 PRO CB C 31.55 0.06 . 112 15 PRO HB2 H 2.15 0.02 . 113 15 PRO HB3 H 1.77 0.02 . 114 15 PRO CG C 28.11 0.06 . 115 15 PRO HG2 H 2.01 0.02 . 116 15 PRO HG3 H 1.88 0.02 . 117 15 PRO HD2 H 3.75 0.02 . 118 15 PRO HD3 H 3.54 0.02 . 119 16 PHE N N 116.43 0.3 . 120 16 PHE H H 6.66 0.02 . 121 16 PHE CA C 55.61 0.06 . 122 16 PHE HA H 4.40 0.02 . 123 16 PHE CB C 40.61 0.06 . 124 16 PHE HB2 H 2.30 0.02 . 125 16 PHE HB3 H 0.84 0.02 . 126 16 PHE HZ H 6.79 0.02 . 127 16 PHE HD1 H 5.98 0.02 . 128 16 PHE HE1 H 6.95 0.02 . 129 17 THR N N 116.60 0.3 . 130 17 THR H H 8.03 0.02 . 131 17 THR CA C 62.49 0.06 . 132 17 THR HA H 4.20 0.02 . 133 17 THR CB C 70.30 0.06 . 134 17 THR HB H 3.90 0.02 . 135 17 THR HG2 H 0.91 0.02 . 136 17 THR CG2 C 20.61 0.06 . 137 18 PHE N N 126.18 0.3 . 138 18 PHE H H 8.77 0.02 . 139 18 PHE CA C 51.86 0.06 . 140 18 PHE HA H 5.89 0.02 . 141 18 PHE CB C 43.11 0.06 . 142 18 PHE HB2 H 3.71 0.02 . 143 18 PHE HB3 H 3.07 0.02 . 144 18 PHE HD1 H 7.18 0.02 . 145 19 GLN N N 119.24 0.3 . 146 19 GLN H H 8.25 0.02 . 147 19 GLN CA C 55.30 0.06 . 148 19 GLN HA H 5.01 0.02 . 149 19 GLN CB C 32.18 0.06 . 150 19 GLN HB2 H 1.84 0.02 . 151 19 GLN HB3 H 1.90 0.02 . 152 19 GLN CG C 34.99 0.06 . 153 19 GLN HG2 H 2.22 0.02 . 154 19 GLN HG3 H 2.30 0.02 . 155 19 GLN NE2 N 109.97 0.3 . 156 19 GLN HE21 H 7.32 0.02 . 157 19 GLN HE22 H 6.73 0.02 . 158 20 ASN N N 117.92 0.3 . 159 20 ASN H H 8.68 0.02 . 161 20 ASN HA H 5.91 0.02 . 162 20 ASN CB C 40.30 0.06 . 163 20 ASN HB2 H 2.50 0.02 . 164 20 ASN HB3 H 3.35 0.02 . 165 20 ASN ND2 N 112.94 0.3 . 166 20 ASN HD21 H 7.15 0.02 . 167 20 ASN HD22 H 8.51 0.02 . 168 21 GLN N N 114.78 0.3 . 169 21 GLN H H 7.87 0.02 . 170 21 GLN HA H 3.81 0.02 . 171 21 GLN CB C 25.93 0.06 . 172 21 GLN HB2 H 2.15 0.02 . 173 21 GLN HB3 H 1.78 0.02 . 174 21 GLN CG C 28.74 0.06 . 175 21 GLN HG2 H 1.69 0.02 . 176 21 GLN HG3 H 1.41 0.02 . 177 21 GLN NE2 N 114.76 0.3 . 178 21 GLN HE21 H 7.65 0.02 . 179 21 GLN HE22 H 6.88 0.02 . 180 22 ASP N N 118.58 0.3 . 181 22 ASP H H 7.56 0.02 . 182 22 ASP CA C 54.05 0.06 . 183 22 ASP HA H 4.83 0.02 . 185 22 ASP HB2 H 2.25 0.02 . 186 22 ASP HB3 H 2.86 0.02 . 187 23 GLY N N 107.67 0.3 . 188 23 GLY H H 8.24 0.02 . 190 23 GLY HA2 H 3.65 0.02 . 191 23 GLY HA3 H 4.06 0.02 . 192 24 LYS N N 120.89 0.3 . 193 24 LYS H H 7.84 0.02 . 194 24 LYS HA H 4.29 0.02 . 195 24 LYS CB C 33.43 0.06 . 196 24 LYS HB2 H 1.67 0.02 . 197 24 LYS HB3 H 1.50 0.02 . 198 24 LYS CG C 24.99 0.06 . 199 24 LYS HG2 H 1.34 0.02 . 200 24 LYS HG3 H 1.23 0.02 . 201 24 LYS HD2 H 1.55 0.02 . 202 24 LYS CE C 41.86 0.06 . 203 24 LYS HE3 H 2.87 0.02 . 204 25 ASN N N 120.56 0.3 . 205 25 ASN H H 8.57 0.02 . 206 25 ASN CA C 53.11 0.06 . 207 25 ASN HA H 5.00 0.02 . 208 25 ASN CB C 39.36 0.06 . 209 25 ASN HB2 H 2.23 0.02 . 210 25 ASN HB3 H 2.63 0.02 . 211 25 ASN ND2 N 110.46 0.3 . 212 25 ASN HD21 H 7.40 0.02 . 213 25 ASN HD22 H 6.83 0.02 . 214 26 VAL N N 125.52 0.3 . 215 26 VAL H H 9.25 0.02 . 216 26 VAL CA C 62.49 0.06 . 217 26 VAL HA H 3.84 0.02 . 218 26 VAL CB C 34.05 0.06 . 219 26 VAL HB H 1.83 0.02 . 220 26 VAL HG1 H 0.71 0.02 . 221 26 VAL HG2 H 0.64 0.02 . 222 26 VAL CG1 C 21.24 0.06 . 223 26 VAL CG2 C 19.99 0.06 . 224 27 SER N N 118.41 0.3 . 225 27 SER H H 7.39 0.02 . 226 27 SER CA C 54.05 0.06 . 227 27 SER HA H 5.10 0.02 . 228 27 SER CB C 68.43 0.06 . 229 27 SER HB2 H 4.00 0.02 . 230 27 SER HB3 H 3.60 0.02 . 231 28 LEU N N 122.21 0.3 . 232 28 LEU H H 6.82 0.02 . 233 28 LEU CA C 57.49 0.06 . 234 28 LEU HA H 3.44 0.02 . 235 28 LEU CB C 40.61 0.06 . 236 28 LEU HB2 H 1.28 0.02 . 237 28 LEU HB3 H 1.72 0.02 . 238 28 LEU CG C 27.49 0.06 . 239 28 LEU HG H 1.41 0.02 . 240 28 LEU HD1 H 0.84 0.02 . 241 28 LEU HD2 H 1.14 0.02 . 242 28 LEU CD1 C 25.93 0.06 . 243 28 LEU CD2 C 23.11 0.06 . 244 29 GLU N N 116.76 0.3 . 245 29 GLU H H 7.95 0.02 . 246 29 GLU CA C 59.05 0.06 . 247 29 GLU HA H 3.76 0.02 . 248 29 GLU CB C 29.05 0.06 . 249 29 GLU HB2 H 1.85 0.02 . 250 29 GLU HB3 H 1.78 0.02 . 251 29 GLU CG C 36.24 0.06 . 252 29 GLU HG3 H 2.13 0.02 . 253 29 GLU HG2 H 2.13 0.02 . 254 30 SER N N 114.94 0.3 . 255 30 SER H H 7.92 0.02 . 256 30 SER CA C 60.30 0.06 . 257 30 SER HA H 4.14 0.02 . 258 30 SER CB C 63.11 0.06 . 259 30 SER HB2 H 3.79 0.02 . 260 30 SER HB3 H 3.87 0.02 . 261 31 LEU N N 122.05 0.3 . 262 31 LEU H H 7.20 0.02 . 263 31 LEU CA C 54.05 0.06 . 264 31 LEU HA H 3.98 0.02 . 265 31 LEU CB C 41.86 0.06 . 266 31 LEU HB2 H 1.26 0.02 . 267 31 LEU HB3 H 0.89 0.02 . 268 31 LEU CG C 26.24 0.06 . 269 31 LEU HG H 1.04 0.02 . 270 31 LEU HD1 H -0.58 0.02 . 271 31 LEU HD2 H 0.03 0.02 . 272 31 LEU CD1 C 24.36 0.06 . 273 31 LEU CD2 C 21.55 0.06 . 274 32 LYS N N 124.20 0.3 . 275 32 LYS H H 7.33 0.02 . 276 32 LYS CA C 57.80 0.06 . 277 32 LYS HA H 4.19 0.02 . 279 32 LYS HB2 H 1.77 0.02 . 280 32 LYS HB3 H 1.85 0.02 . 281 32 LYS CG C 24.68 0.06 . 282 32 LYS HG2 H 1.37 0.02 . 283 32 LYS CD C 29.05 0.06 . 284 32 LYS HD2 H 1.56 0.02 . 285 32 LYS HD3 H 1.61 0.02 . 286 32 LYS HE2 H 2.77 0.02 . 287 33 GLY N N 112.63 0.3 . 288 33 GLY H H 9.45 0.02 . 290 33 GLY HA2 H 3.72 0.02 . 291 33 GLY HA3 H 4.39 0.02 . 292 34 GLU N N 119.07 0.3 . 293 34 GLU H H 8.15 0.02 . 294 34 GLU HA H 4.65 0.02 . 295 34 GLU CB C 30.61 0.06 . 296 34 GLU HB2 H 1.98 0.02 . 297 34 GLU HB3 H 1.86 0.02 . 298 34 GLU CG C 34.68 0.06 . 299 34 GLU HG2 H 2.15 0.02 . 300 34 GLU HG3 H 2.06 0.02 . 301 35 VAL N N 120.04 0.3 . 302 35 VAL H H 8.49 0.02 . 303 35 VAL CA C 61.24 0.06 . 304 35 VAL HA H 4.45 0.02 . 305 35 VAL CB C 32.18 0.06 . 306 35 VAL HB H 1.96 0.02 . 307 35 VAL HG1 H 0.96 0.02 . 308 35 VAL HG2 H 0.98 0.02 . 309 35 VAL CG1 C 22.18 0.06 . 310 35 VAL CG2 C 24.36 0.06 . 311 36 TRP N N 121.39 0.3 . 312 36 TRP H H 8.99 0.02 . 313 36 TRP CA C 53.11 0.06 . 314 36 TRP HA H 6.02 0.02 . 315 36 TRP CB C 30.30 0.06 . 316 36 TRP HB2 H 2.97 0.02 . 317 36 TRP HB3 H 2.92 0.02 . 318 36 TRP NE1 N 133.43 0.3 . 319 36 TRP HD1 H 7.16 0.02 . 320 36 TRP HE3 H 7.30 0.02 . 321 36 TRP HE1 H 10.06 0.02 . 322 36 TRP HZ3 H 6.99 0.02 . 323 36 TRP HZ2 H 7.20 0.02 . 324 36 TRP HH2 H 7.33 0.02 . 325 37 LEU N N 119.57 0.3 . 326 37 LEU H H 8.55 0.02 . 327 37 LEU CA C 51.86 0.06 . 328 37 LEU HA H 5.59 0.02 . 329 37 LEU CB C 46.24 0.06 . 330 37 LEU HB2 H 0.91 0.02 . 331 37 LEU HB3 H 1.38 0.02 . 332 37 LEU CG C 27.80 0.06 . 333 37 LEU HG H 1.36 0.02 . 334 37 LEU HD1 H 0.62 0.02 . 335 37 LEU HD2 H 0.49 0.02 . 336 37 LEU CD1 C 24.05 0.06 . 337 37 LEU CD2 C 26.24 0.06 . 338 38 ALA N N 120.40 0.3 . 339 38 ALA H H 9.05 0.02 . 341 38 ALA HA H 6.22 0.02 . 342 38 ALA HB H 1.38 0.02 . 344 39 ASP N N 113.79 0.3 . 345 39 ASP H H 8.56 0.02 . 346 39 ASP HA H 4.75 0.02 . 347 39 ASP HB2 H 3.20 0.02 . 348 39 ASP HB3 H 2.45 0.02 . 349 40 PHE N N 119.90 0.3 . 350 40 PHE H H 9.25 0.02 . 351 40 PHE CA C 57.18 0.06 . 352 40 PHE HA H 5.45 0.02 . 353 40 PHE CB C 39.68 0.06 . 354 40 PHE HB2 H 2.86 0.02 . 355 40 PHE HB3 H 3.08 0.02 . 356 40 PHE HZ H 6.33 0.02 . 357 40 PHE HD1 H 7.22 0.02 . 358 40 PHE HE1 H 6.23 0.02 . 359 41 ILE N N 108.00 0.3 . 360 41 ILE H H 8.40 0.02 . 361 41 ILE CA C 57.80 0.06 . 362 41 ILE HA H 5.18 0.02 . 363 41 ILE CB C 46.24 0.06 . 364 41 ILE HB H 1.49 0.02 . 365 41 ILE HG2 H 0.97 0.02 . 366 41 ILE CG2 C 19.99 0.06 . 367 41 ILE CG1 C 26.24 0.06 . 368 41 ILE HG12 H 1.13 0.02 . 369 41 ILE HD1 H 0.55 0.02 . 370 41 ILE CD1 C 14.36 0.06 . 371 42 PHE N N 117.09 0.3 . 372 42 PHE H H 8.22 0.02 . 373 42 PHE CA C 57.18 0.06 . 374 42 PHE HA H 5.23 0.02 . 375 42 PHE CB C 40.93 0.06 . 376 42 PHE HB2 H 3.58 0.02 . 377 42 PHE HB3 H 2.93 0.02 . 378 42 PHE HZ H 7.56 0.02 . 379 42 PHE HD1 H 7.20 0.02 . 380 42 PHE HE1 H 7.50 0.02 . 381 43 THR N N 110.48 0.3 . 382 43 THR H H 8.93 0.02 . 384 43 THR HA H 3.19 0.02 . 386 43 THR HB H 3.94 0.02 . 387 43 THR HG2 H 0.58 0.02 . 388 43 THR CG2 C 20.93 0.06 . 389 44 ASN N N 118.41 0.3 . 390 44 ASN H H 8.19 0.02 . 391 44 ASN HB2 H 2.95 0.02 . 392 44 ASN HB3 H 2.89 0.02 . 393 44 ASN ND2 N 111.95 0.3 . 394 44 ASN HD21 H 8.21 0.02 . 395 44 ASN HD22 H 6.83 0.02 . 396 45 CYS N N 124.86 0.3 . 397 45 CYS H H 6.31 0.02 . 398 45 CYS CA C 61.24 0.06 . 399 45 CYS HA H 3.67 0.02 . 400 45 CYS CB C 29.68 0.06 . 401 45 CYS HB2 H 2.16 0.02 . 402 45 CYS HB3 H 1.21 0.02 . 404 46 GLU H H 8.58 0.02 . 405 46 GLU CA C 56.86 0.06 . 406 46 GLU HA H 4.53 0.02 . 407 46 GLU CB C 31.24 0.06 . 408 46 GLU HB2 H 1.88 0.02 . 409 46 GLU CG C 36.55 0.06 . 410 46 GLU HG2 H 2.34 0.02 . 411 46 GLU HG3 H 2.22 0.02 . 412 47 THR H H 9.63 0.02 . 413 47 THR CA C 61.86 0.06 . 414 47 THR HA H 4.53 0.02 . 415 47 THR CB C 70.61 0.06 . 416 47 THR HB H 4.17 0.02 . 417 47 THR HG2 H 1.16 0.02 . 418 47 THR CG2 C 22.18 0.06 . 419 48 ILE N N 122.38 0.3 . 420 48 ILE H H 8.52 0.02 . 422 48 ILE HA H 4.21 0.02 . 424 48 ILE HB H 2.15 0.02 . 425 48 ILE HG2 H 0.99 0.02 . 426 48 ILE CG2 C 18.74 0.06 . 427 48 ILE HG12 H 1.58 0.02 . 428 48 ILE HG13 H 1.25 0.02 . 429 48 ILE HD1 H 0.73 0.02 . 430 48 ILE CD1 C 12.80 0.06 . 432 49 CYS H H 10.30 0.02 . 433 49 CYS HB2 H 3.05 0.02 . 434 49 CYS HB3 H 2.57 0.02 . 435 50 PRO HD2 H 3.64 0.02 . 436 50 PRO HD3 H 3.40 0.02 . 437 51 PRO CD C 49.99 0.06 . 438 51 PRO CA C 65.93 0.06 . 439 51 PRO HA H 4.21 0.02 . 441 51 PRO HB2 H 1.69 0.02 . 442 51 PRO HB3 H 2.17 0.02 . 443 51 PRO CG C 27.49 0.06 . 444 51 PRO HG2 H 2.02 0.02 . 445 51 PRO HG3 H 2.34 0.02 . 446 51 PRO HD2 H 3.37 0.02 . 447 51 PRO HD3 H 3.55 0.02 . 448 52 MET N N 114.94 0.3 . 449 52 MET H H 7.95 0.02 . 450 52 MET CA C 59.68 0.06 . 451 52 MET HA H 4.21 0.02 . 452 52 MET HB2 H 2.10 0.02 . 453 52 MET HG2 H 2.35 0.02 . 454 52 MET HG3 H 2.79 0.02 . 455 53 THR N N 115.27 0.3 . 456 53 THR H H 8.15 0.02 . 457 53 THR CA C 66.86 0.06 . 458 53 THR HA H 3.97 0.02 . 459 53 THR CB C 69.05 0.06 . 460 53 THR HB H 3.87 0.02 . 461 53 THR HG2 H 0.46 0.02 . 462 53 THR CG2 C 19.99 0.06 . 463 54 ALA N N 130.31 0.3 . 464 54 ALA H H 8.99 0.02 . 465 54 ALA CA C 55.93 0.06 . 466 54 ALA HA H 4.05 0.02 . 467 54 ALA HB H 1.59 0.02 . 468 54 ALA CB C 17.49 0.06 . 469 55 HIS N N 118.08 0.3 . 470 55 HIS H H 8.85 0.02 . 471 55 HIS CA C 57.18 0.06 . 472 55 HIS HA H 5.05 0.02 . 473 55 HIS CB C 28.11 0.06 . 474 55 HIS HB2 H 3.77 0.02 . 475 55 HIS HB3 H 3.44 0.02 . 476 55 HIS HD2 H 7.35 0.02 . 477 55 HIS HE1 H 8.64 0.02 . 478 56 MET N N 121.72 0.3 . 479 56 MET H H 9.01 0.02 . 480 56 MET CA C 57.18 0.06 . 481 56 MET HA H 4.21 0.02 . 482 56 MET CB C 30.30 0.06 . 483 56 MET HB2 H 1.58 0.02 . 484 56 MET HG2 H 2.22 0.02 . 485 57 THR N N 118.91 0.3 . 486 57 THR H H 8.31 0.02 . 487 57 THR CA C 67.80 0.06 . 488 57 THR HA H 4.58 0.02 . 489 57 THR CB C 68.43 0.06 . 490 57 THR HB H 4.12 0.02 . 491 57 THR HG2 H 1.13 0.02 . 492 57 THR CG2 C 22.49 0.06 . 493 58 ASP N N 122.71 0.3 . 494 58 ASP H H 7.86 0.02 . 495 58 ASP CA C 57.18 0.06 . 496 58 ASP HA H 4.35 0.02 . 497 58 ASP CB C 39.99 0.06 . 498 58 ASP HB2 H 2.98 0.02 . 499 58 ASP HB3 H 2.26 0.02 . 500 59 LEU N N 120.73 0.3 . 501 59 LEU H H 8.06 0.02 . 502 59 LEU CA C 57.80 0.06 . 503 59 LEU HA H 3.77 0.02 . 504 59 LEU CB C 41.24 0.06 . 505 59 LEU HB2 H 1.75 0.02 . 506 59 LEU HB3 H 1.60 0.02 . 507 59 LEU HG H 1.00 0.02 . 508 59 LEU HD1 H 0.80 0.02 . 509 59 LEU HD2 H 0.86 0.02 . 510 60 GLN N N 120.23 0.3 . 511 60 GLN H H 8.84 0.02 . 512 60 GLN CA C 59.99 0.06 . 513 60 GLN HA H 3.62 0.02 . 514 60 GLN CB C 28.43 0.06 . 515 60 GLN HB2 H 1.74 0.02 . 516 60 GLN HB3 H 2.69 0.02 . 517 60 GLN CG C 34.68 0.06 . 518 60 GLN HG2 H 2.27 0.02 . 519 60 GLN HG3 H 2.04 0.02 . 520 60 GLN NE2 N 119.55 0.3 . 521 60 GLN HE21 H 8.48 0.02 . 522 60 GLN HE22 H 8.95 0.02 . 523 61 LYS N N 118.58 0.3 . 524 61 LYS H H 8.02 0.02 . 525 61 LYS CA C 59.99 0.06 . 526 61 LYS HA H 3.96 0.02 . 527 61 LYS CB C 32.18 0.06 . 528 61 LYS HB2 H 1.98 0.02 . 529 61 LYS HB3 H 1.89 0.02 . 530 61 LYS CG C 24.99 0.06 . 531 61 LYS HG2 H 1.65 0.02 . 532 61 LYS HG3 H 1.43 0.02 . 533 61 LYS CD C 29.36 0.06 . 534 61 LYS HD2 H 1.67 0.02 . 535 62 LYS N N 121.88 0.3 . 536 62 LYS H H 8.27 0.02 . 537 62 LYS CA C 59.36 0.06 . 538 62 LYS HA H 3.94 0.02 . 539 62 LYS CB C 33.43 0.06 . 540 62 LYS HB2 H 1.67 0.02 . 541 62 LYS HB3 H 1.80 0.02 . 542 62 LYS CG C 25.93 0.06 . 543 62 LYS HG2 H 1.30 0.02 . 544 62 LYS CD C 29.36 0.06 . 545 62 LYS HD2 H 1.07 0.02 . 546 62 LYS HD3 H 1.33 0.02 . 547 62 LYS HE2 H 2.42 0.02 . 548 63 LEU N N 119.58 0.3 . 549 63 LEU H H 8.61 0.02 . 550 63 LEU CA C 58.43 0.06 . 551 63 LEU HA H 3.78 0.02 . 552 63 LEU CB C 40.61 0.06 . 553 63 LEU HB2 H 1.80 0.02 . 554 63 LEU HB3 H 1.36 0.02 . 555 63 LEU CG C 27.18 0.06 . 556 63 LEU HG H 1.54 0.02 . 557 63 LEU HD1 H 0.70 0.02 . 558 63 LEU HD2 H 0.60 0.02 . 559 63 LEU CD1 C 24.99 0.06 . 560 63 LEU CD2 C 26.24 0.06 . 561 64 LYS N N 118.41 0.3 . 562 64 LYS H H 7.58 0.02 . 563 64 LYS CA C 58.74 0.06 . 564 64 LYS HA H 4.10 0.02 . 565 64 LYS CB C 32.49 0.06 . 566 64 LYS HB2 H 1.88 0.02 . 567 64 LYS CG C 24.68 0.06 . 568 64 LYS HG2 H 1.45 0.02 . 569 64 LYS HD2 H 1.69 0.02 . 570 64 LYS CE C 41.86 0.06 . 571 64 LYS HE2 H 2.91 0.02 . 572 65 ALA N N 122.54 0.3 . 573 65 ALA H H 7.98 0.02 . 574 65 ALA CA C 54.36 0.06 . 575 65 ALA HA H 4.07 0.02 . 576 65 ALA HB H 1.46 0.02 . 577 65 ALA CB C 17.49 0.06 . 578 66 GLU N N 114.45 0.3 . 579 66 GLU H H 7.17 0.02 . 580 66 GLU CA C 55.61 0.06 . 581 66 GLU HA H 4.22 0.02 . 582 66 GLU CB C 30.30 0.06 . 583 66 GLU HB2 H 2.26 0.02 . 584 66 GLU HB3 H 1.69 0.02 . 585 66 GLU CG C 36.24 0.06 . 586 66 GLU HG2 H 2.24 0.02 . 587 66 GLU HG3 H 2.18 0.02 . 588 67 ASN N N 115.77 0.3 . 589 67 ASN H H 8.03 0.02 . 590 67 ASN CA C 54.36 0.06 . 591 67 ASN HA H 4.22 0.02 . 592 67 ASN CB C 36.86 0.06 . 593 67 ASN HB2 H 3.02 0.02 . 594 67 ASN HB3 H 2.69 0.02 . 595 67 ASN ND2 N 111.62 0.3 . 596 67 ASN HD21 H 7.44 0.02 . 597 67 ASN HD22 H 6.71 0.02 . 598 68 ILE N N 118.58 0.3 . 599 68 ILE H H 7.70 0.02 . 600 68 ILE CA C 59.36 0.06 . 601 68 ILE HA H 4.08 0.02 . 603 68 ILE HB H 1.55 0.02 . 604 68 ILE HG2 H 0.64 0.02 . 605 68 ILE CG2 C 18.11 0.06 . 606 68 ILE CG1 C 26.86 0.06 . 607 68 ILE HG12 H 0.93 0.02 . 608 68 ILE HG13 H 1.36 0.02 . 609 68 ILE HD1 H 0.70 0.02 . 610 68 ILE CD1 C 14.05 0.06 . 611 69 ASP N N 127.95 0.3 . 612 69 ASP H H 8.43 0.02 . 613 69 ASP CA C 54.68 0.06 . 614 69 ASP HA H 4.53 0.02 . 615 69 ASP HB2 H 2.48 0.02 . 616 69 ASP HB3 H 2.64 0.02 . 617 70 VAL N N 119.74 0.3 . 618 70 VAL H H 7.83 0.02 . 619 70 VAL CA C 59.36 0.06 . 620 70 VAL HA H 4.85 0.02 . 621 70 VAL CB C 35.61 0.06 . 622 70 VAL HB H 2.05 0.02 . 623 70 VAL HG1 H 0.68 0.02 . 624 70 VAL HG2 H 0.70 0.02 . 625 70 VAL CG1 C 19.99 0.06 . 626 70 VAL CG2 C 19.99 0.06 . 627 71 ARG N N 121.72 0.3 . 628 71 ARG H H 8.14 0.02 . 630 71 ARG HA H 4.95 0.02 . 631 71 ARG CB C 33.11 0.06 . 632 71 ARG HB2 H 1.59 0.02 . 633 71 ARG HB3 H 1.85 0.02 . 634 71 ARG CG C 26.86 0.06 . 635 71 ARG HG2 H 1.52 0.02 . 636 71 ARG HG3 H 1.45 0.02 . 637 71 ARG CD C 42.49 0.06 . 638 71 ARG HD2 H 3.11 0.02 . 639 71 ARG HD3 H 2.98 0.02 . 640 71 ARG NE N 123.68 0.3 . 641 71 ARG HE H 7.93 0.02 . 642 71 ARG HH21 H 6.64 0.02 . 643 71 ARG HH11 H 6.49 0.02 . 644 72 ILE N N 120.73 0.3 . 645 72 ILE H H 8.78 0.02 . 646 72 ILE HA H 4.65 0.02 . 647 72 ILE CB C 40.30 0.06 . 648 72 ILE HB H 0.85 0.02 . 649 72 ILE HG2 H 0.11 0.02 . 650 72 ILE CG2 C 13.42 0.06 . 651 72 ILE CG1 C 27.80 0.06 . 652 72 ILE HG12 H 0.38 0.02 . 653 72 ILE HG13 H 1.14 0.02 . 654 72 ILE HD1 H -0.77 0.02 . 655 72 ILE CD1 C 14.67 0.06 . 656 73 ILE N N 129.65 0.3 . 657 73 ILE H H 9.14 0.02 . 658 73 ILE CA C 57.49 0.06 . 659 73 ILE HA H 4.89 0.02 . 660 73 ILE CB C 39.36 0.06 . 661 73 ILE HB H 1.88 0.02 . 662 73 ILE HG2 H -0.27 0.02 . 663 73 ILE CG2 C 16.55 0.06 . 664 73 ILE CG1 C 27.18 0.06 . 665 73 ILE HG12 H 1.12 0.02 . 666 73 ILE HG13 H 0.94 0.02 . 667 73 ILE HD1 H 0.57 0.02 . 668 73 ILE CD1 C 11.55 0.06 . 669 74 SER N N 119.07 0.3 . 670 74 SER H H 8.38 0.02 . 671 74 SER CA C 55.61 0.06 . 672 74 SER HA H 5.21 0.02 . 674 74 SER HB2 H 3.38 0.02 . 675 74 SER HB3 H 2.97 0.02 . 676 75 PHE N N 124.52 0.3 . 677 75 PHE H H 8.90 0.02 . 679 75 PHE HA H 4.38 0.02 . 680 75 PHE HB2 H 2.81 0.02 . 681 75 PHE HB3 H 2.60 0.02 . 682 75 PHE HZ H 6.34 0.02 . 683 75 PHE HD1 H 7.22 0.02 . 684 75 PHE HE1 H 6.23 0.02 . 685 76 SER N N 116.26 0.3 . 686 76 SER H H 8.22 0.02 . 687 76 SER HA H 5.50 0.02 . 688 76 SER HB2 H 4.10 0.02 . 689 76 SER HB3 H 3.96 0.02 . 690 77 VAL N N 119.57 0.3 . 691 77 VAL H H 9.06 0.02 . 692 77 VAL HA H 4.71 0.02 . 693 77 VAL CB C 29.99 0.06 . 694 77 VAL HB H 2.52 0.02 . 695 77 VAL HG1 H 0.47 0.02 . 696 77 VAL HG2 H 1.09 0.02 . 697 77 VAL CG1 C 19.05 0.06 . 698 77 VAL CG2 C 25.30 0.06 . 700 78 ASP H H 8.60 0.02 . 701 78 ASP CA C 51.24 0.06 . 702 78 ASP HA H 5.32 0.02 . 703 78 ASP CB C 43.43 0.06 . 704 78 ASP HB2 H 1.93 0.02 . 705 78 ASP HB3 H 2.91 0.02 . 706 79 PRO CD C 50.30 0.06 . 707 79 PRO CA C 64.05 0.06 . 708 79 PRO HA H 3.97 0.02 . 709 79 PRO CB C 32.80 0.06 . 710 79 PRO HB2 H 1.87 0.02 . 711 79 PRO CG C 28.74 0.06 . 712 79 PRO HG3 H 1.63 0.02 . 713 79 PRO HD2 H 3.07 0.02 . 714 79 PRO HD3 H 4.16 0.02 . 715 80 GLU N N 116.26 0.3 . 716 80 GLU H H 8.59 0.02 . 718 80 GLU HA H 3.83 0.02 . 720 80 GLU HB2 H 1.81 0.02 . 721 80 GLU CG C 35.93 0.06 . 722 80 GLU HG2 H 2.24 0.02 . 723 80 GLU HG3 H 2.15 0.02 . 724 81 ASN N N 110.81 0.3 . 725 81 ASN H H 6.71 0.02 . 726 81 ASN HA H 4.78 0.02 . 727 81 ASN HB2 H 2.54 0.02 . 728 81 ASN ND2 N 117.57 0.3 . 729 81 ASN HD21 H 6.89 0.02 . 730 81 ASN HD22 H 8.87 0.02 . 731 82 ASP N N 126.18 0.3 . 732 82 ASP H H 8.29 0.02 . 733 82 ASP HA H 4.54 0.02 . 734 82 ASP CB C 37.18 0.06 . 735 82 ASP HB2 H 2.25 0.02 . 736 82 ASP HB3 H 2.94 0.02 . 737 83 LYS N N 122.05 0.3 . 738 83 LYS H H 7.26 0.02 . 739 83 LYS CA C 54.99 0.06 . 740 83 LYS HA H 4.35 0.02 . 741 83 LYS CB C 29.68 0.06 . 742 83 LYS HB2 H 1.71 0.02 . 743 83 LYS HB3 H 2.08 0.02 . 744 83 LYS CG C 25.30 0.06 . 745 83 LYS HG2 H 1.46 0.02 . 746 83 LYS HG3 H 1.36 0.02 . 747 83 LYS HD2 H 1.61 0.02 . 748 84 PRO N N 122.05 0.3 . 749 84 PRO CA C 68.11 0.06 . 750 84 PRO HA H 3.79 0.02 . 751 84 PRO CB C 31.24 0.06 . 752 84 PRO HB2 H 1.76 0.02 . 753 84 PRO HB3 H 2.60 0.02 . 754 84 PRO CG C 28.11 0.06 . 755 84 PRO HG2 H 2.09 0.02 . 756 84 PRO HG3 H 1.57 0.02 . 757 84 PRO HD2 H 3.70 0.02 . 758 85 LYS N N 113.62 0.3 . 759 85 LYS H H 8.54 0.02 . 760 85 LYS CA C 59.36 0.06 . 761 85 LYS HA H 3.82 0.02 . 762 85 LYS CB C 32.49 0.06 . 763 85 LYS HB2 H 1.73 0.02 . 764 85 LYS HB3 H 1.65 0.02 . 765 85 LYS CG C 24.68 0.06 . 766 85 LYS HG2 H 1.42 0.02 . 767 85 LYS HG3 H 1.26 0.02 . 768 85 LYS CD C 29.05 0.06 . 769 85 LYS HD2 H 1.59 0.02 . 770 85 LYS HE2 H 2.88 0.02 . 771 86 GLN N N 119.74 0.3 . 772 86 GLN H H 7.37 0.02 . 774 86 GLN HA H 4.07 0.02 . 775 86 GLN CB C 28.11 0.06 . 776 86 GLN HB2 H 2.36 0.02 . 777 86 GLN HB3 H 2.10 0.02 . 778 86 GLN CG C 34.05 0.06 . 779 86 GLN HG2 H 2.66 0.02 . 780 86 GLN HG3 H 2.40 0.02 . 781 86 GLN NE2 N 108.98 0.3 . 782 86 GLN HE21 H 6.62 0.02 . 783 86 GLN HE22 H 7.57 0.02 . 784 87 LEU N N 119.90 0.3 . 785 87 LEU H H 8.03 0.02 . 786 87 LEU HA H 3.76 0.02 . 787 87 LEU CB C 41.55 0.06 . 788 87 LEU HB2 H 1.92 0.02 . 789 87 LEU HB3 H 0.96 0.02 . 790 87 LEU HG H 1.34 0.02 . 791 87 LEU HD1 H 0.69 0.02 . 792 87 LEU HD2 H 0.63 0.02 . 793 87 LEU CD2 C 26.24 0.06 . 794 88 LYS N N 116.43 0.3 . 795 88 LYS H H 8.07 0.02 . 796 88 LYS CA C 60.93 0.06 . 797 88 LYS HA H 3.62 0.02 . 798 88 LYS CB C 31.86 0.06 . 799 88 LYS HB2 H 1.67 0.02 . 800 88 LYS HB3 H 1.74 0.02 . 801 88 LYS CG C 27.18 0.06 . 802 88 LYS HG2 H 0.98 0.02 . 803 88 LYS CD C 29.05 0.06 . 804 88 LYS HD2 H 1.41 0.02 . 805 88 LYS HE2 H 2.60 0.02 . 806 89 LYS N N 119.74 0.3 . 807 89 LYS H H 7.59 0.02 . 808 89 LYS CA C 59.68 0.06 . 809 89 LYS HA H 3.87 0.02 . 811 89 LYS HB2 H 1.81 0.02 . 812 89 LYS CG C 25.30 0.06 . 813 89 LYS HG2 H 1.44 0.02 . 814 89 LYS HG3 H 1.32 0.02 . 815 89 LYS CD C 29.05 0.06 . 816 89 LYS HD2 H 1.60 0.02 . 817 90 PHE N N 119.74 0.3 . 818 90 PHE H H 7.85 0.02 . 819 90 PHE CA C 60.61 0.06 . 820 90 PHE HA H 4.13 0.02 . 821 90 PHE HB2 H 3.10 0.02 . 822 90 PHE HB3 H 3.00 0.02 . 823 90 PHE HZ H 6.81 0.02 . 824 90 PHE HD1 H 7.03 0.02 . 825 90 PHE HE1 H 7.30 0.02 . 826 91 ALA N N 119.39 0.3 . 827 91 ALA H H 8.15 0.02 . 828 91 ALA CA C 54.05 0.06 . 829 91 ALA HA H 3.43 0.02 . 830 91 ALA HB H 0.83 0.02 . 831 91 ALA CB C 19.05 0.06 . 832 92 ALA N N 115.44 0.3 . 833 92 ALA H H 7.30 0.02 . 834 92 ALA CA C 53.43 0.06 . 835 92 ALA HA H 4.09 0.02 . 836 92 ALA HB H 1.37 0.02 . 837 92 ALA CB C 17.80 0.06 . 838 93 ASN N N 112.96 0.3 . 839 93 ASN H H 6.96 0.02 . 840 93 ASN CA C 53.74 0.06 . 841 93 ASN HA H 4.23 0.02 . 842 93 ASN CB C 38.43 0.06 . 843 93 ASN HB2 H 2.12 0.02 . 844 93 ASN ND2 N 114.27 0.3 . 845 93 ASN HD21 H 7.26 0.02 . 846 93 ASN HD22 H 6.81 0.02 . 848 94 TYR H H 7.73 0.02 . 850 94 TYR HA H 4.53 0.02 . 852 94 TYR HB2 H 2.84 0.02 . 853 94 TYR HB3 H 2.43 0.02 . 854 94 TYR HE1 H 6.03 0.02 . 855 94 TYR HD1 H 6.75 0.02 . 856 95 PRO CD C 49.99 0.06 . 857 95 PRO HD2 H 3.68 0.02 . 858 96 LEU N N 118.58 0.3 . 859 96 LEU H H 7.53 0.02 . 861 96 LEU HA H 4.53 0.02 . 862 96 LEU CB C 43.43 0.06 . 863 96 LEU HB2 H 1.86 0.02 . 864 96 LEU CG C 25.61 0.06 . 865 96 LEU HG H 1.09 0.02 . 866 96 LEU HD1 H -0.50 0.02 . 867 96 LEU HD2 H -0.30 0.02 . 868 96 LEU CD1 C 21.86 0.06 . 869 96 LEU CD2 C 26.24 0.06 . 870 97 SER N N 113.46 0.3 . 871 97 SER H H 8.51 0.02 . 872 97 SER HA H 4.69 0.02 . 873 97 SER CB C 64.99 0.06 . 874 97 SER HB2 H 3.78 0.02 . 875 97 SER HB3 H 3.60 0.02 . 876 98 PHE N N 123.69 0.3 . 877 98 PHE H H 8.75 0.02 . 878 98 PHE CA C 58.11 0.06 . 879 98 PHE HA H 5.24 0.02 . 880 98 PHE CB C 39.05 0.06 . 881 98 PHE HB2 H 3.48 0.02 . 882 98 PHE HB3 H 2.71 0.02 . 883 98 PHE HZ H 6.66 0.02 . 884 98 PHE HD1 H 7.33 0.02 . 885 98 PHE HE1 H 6.87 0.02 . 886 99 ASP N N 119.74 0.3 . 887 99 ASP H H 8.50 0.02 . 888 99 ASP CA C 57.49 0.06 . 889 99 ASP HA H 4.17 0.02 . 890 99 ASP CB C 39.36 0.06 . 891 99 ASP HB2 H 2.54 0.02 . 892 99 ASP HB3 H 2.60 0.02 . 893 100 ASN N N 113.95 0.3 . 894 100 ASN H H 7.29 0.02 . 895 100 ASN CA C 51.86 0.06 . 896 100 ASN HA H 4.86 0.02 . 897 100 ASN CB C 38.43 0.06 . 898 100 ASN HB2 H 2.56 0.02 . 899 100 ASN HB3 H 3.44 0.02 . 900 100 ASN ND2 N 110.46 0.3 . 901 100 ASN HD21 H 7.49 0.02 . 902 100 ASN HD22 H 6.98 0.02 . 903 101 TRP N N 123.04 0.3 . 904 101 TRP H H 7.02 0.02 . 905 101 TRP CA C 54.36 0.06 . 906 101 TRP HA H 5.97 0.02 . 907 101 TRP CB C 32.80 0.06 . 908 101 TRP HB2 H 2.73 0.02 . 909 101 TRP HB3 H 3.59 0.02 . 910 101 TRP NE1 N 126.82 0.3 . 911 101 TRP HD1 H 6.45 0.02 . 912 101 TRP HE3 H 7.36 0.02 . 913 101 TRP HE1 H 8.48 0.02 . 914 101 TRP HZ3 H 6.75 0.02 . 915 101 TRP HZ2 H 6.89 0.02 . 916 101 TRP HH2 H 7.01 0.02 . 917 102 ASP N N 120.73 0.3 . 918 102 ASP H H 8.64 0.02 . 919 102 ASP CA C 53.43 0.06 . 920 102 ASP HA H 5.49 0.02 . 921 102 ASP CB C 46.86 0.06 . 922 102 ASP HB2 H 2.51 0.02 . 923 102 ASP HB3 H 2.40 0.02 . 924 103 PHE N N 124.20 0.3 . 925 103 PHE H H 9.23 0.02 . 926 103 PHE CA C 56.24 0.06 . 927 103 PHE HA H 5.05 0.02 . 928 103 PHE CB C 40.61 0.06 . 929 103 PHE HB2 H 3.23 0.02 . 930 103 PHE HB3 H 2.75 0.02 . 931 103 PHE HZ H 6.02 0.02 . 932 103 PHE HD1 H 6.94 0.02 . 933 103 PHE HE1 H 6.18 0.02 . 934 104 LEU N N 119.24 0.3 . 935 104 LEU H H 8.75 0.02 . 936 104 LEU CA C 53.11 0.06 . 937 104 LEU HA H 5.38 0.02 . 938 104 LEU CB C 43.11 0.06 . 939 104 LEU HB2 H 1.82 0.02 . 940 104 LEU HB3 H 1.62 0.02 . 941 104 LEU HG H 1.39 0.02 . 942 104 LEU HD1 H 0.77 0.02 . 943 104 LEU HD2 H 0.59 0.02 . 944 104 LEU CD1 C 25.93 0.06 . 945 104 LEU CD2 C 24.36 0.06 . 946 105 THR N N 110.81 0.3 . 947 105 THR H H 8.66 0.02 . 948 105 THR CA C 59.05 0.06 . 949 105 THR HA H 3.88 0.02 . 951 105 THR HB H 4.19 0.02 . 952 105 THR HG2 H 0.74 0.02 . 953 105 THR CG2 C 17.80 0.06 . 954 106 GLY N N 105.52 0.3 . 955 106 GLY H H 7.95 0.02 . 956 106 GLY CA C 45.61 0.06 . 957 106 GLY HA2 H 3.50 0.02 . 958 106 GLY HA3 H 4.15 0.02 . 959 107 TYR N N 117.26 0.3 . 960 107 TYR H H 5.84 0.02 . 962 107 TYR HA H 4.82 0.02 . 963 107 TYR CB C 39.05 0.06 . 964 107 TYR HB2 H 2.69 0.02 . 965 107 TYR HB3 H 3.09 0.02 . 966 107 TYR HD1 H 6.18 0.02 . 967 108 SER N N 114.12 0.3 . 968 108 SER H H 8.93 0.02 . 969 108 SER HA H 4.59 0.02 . 971 108 SER HB2 H 3.95 0.02 . 972 108 SER HB3 H 4.32 0.02 . 973 109 GLN N N 122.38 0.3 . 974 109 GLN H H 9.14 0.02 . 976 109 GLN HA H 3.74 0.02 . 977 109 GLN HB2 H 1.98 0.02 . 978 109 GLN HB3 H 2.23 0.02 . 979 109 GLN CG C 32.49 0.06 . 980 109 GLN HG2 H 2.29 0.02 . 981 109 GLN HG3 H 2.26 0.02 . 982 109 GLN NE2 N 108.98 0.3 . 983 109 GLN HE21 H 7.98 0.02 . 984 109 GLN HE22 H 6.90 0.02 . 985 110 SER N N 111.31 0.3 . 986 110 SER H H 8.44 0.02 . 987 110 SER HA H 4.11 0.02 . 988 110 SER HB2 H 3.83 0.02 . 989 111 GLU N N 121.22 0.3 . 990 111 GLU H H 7.79 0.02 . 991 111 GLU HA H 4.06 0.02 . 992 111 GLU CB C 29.99 0.06 . 993 111 GLU HB2 H 1.90 0.02 . 994 111 GLU HB3 H 2.39 0.02 . 995 111 GLU CG C 36.86 0.06 . 996 111 GLU HG2 H 2.28 0.02 . 997 111 GLU HG3 H 2.35 0.02 . 998 112 ILE N N 118.91 0.3 . 999 112 ILE H H 7.71 0.02 . 1000 112 ILE CA C 59.36 0.06 . 1001 112 ILE HA H 4.23 0.02 . 1002 112 ILE CB C 37.49 0.06 . 1003 112 ILE HB H 1.74 0.02 . 1004 112 ILE HG2 H 1.17 0.02 . 1005 112 ILE CG2 C 18.74 0.06 . 1006 112 ILE HD1 H 0.26 0.02 . 1007 112 ILE CD1 C 13.42 0.06 . 1008 113 GLU N N 124.03 0.3 . 1009 113 GLU H H 7.77 0.02 . 1010 113 GLU CA C 59.68 0.06 . 1011 113 GLU HA H 3.74 0.02 . 1012 113 GLU CB C 28.74 0.06 . 1013 113 GLU HB2 H 2.08 0.02 . 1014 113 GLU HB3 H 1.99 0.02 . 1015 113 GLU CG C 37.18 0.06 . 1016 113 GLU HG2 H 2.68 0.02 . 1017 114 GLU N N 119.40 0.3 . 1018 114 GLU H H 7.91 0.02 . 1019 114 GLU CA C 59.36 0.06 . 1020 114 GLU HA H 4.08 0.02 . 1021 114 GLU CB C 29.68 0.06 . 1022 114 GLU HB2 H 2.09 0.02 . 1023 114 GLU HB3 H 2.02 0.02 . 1024 114 GLU CG C 36.55 0.06 . 1025 114 GLU HG2 H 2.24 0.02 . 1026 114 GLU HG3 H 2.36 0.02 . 1027 115 PHE N N 120.23 0.3 . 1028 115 PHE H H 8.32 0.02 . 1029 115 PHE CA C 61.86 0.06 . 1030 115 PHE HA H 4.19 0.02 . 1031 115 PHE CB C 39.68 0.06 . 1032 115 PHE HB2 H 3.36 0.02 . 1033 115 PHE HB3 H 2.96 0.02 . 1034 115 PHE HZ H 6.96 0.02 . 1035 115 PHE HD1 H 6.96 0.02 . 1036 115 PHE HE2 H 6.82 0.02 . 1037 116 ALA N N 121.39 0.3 . 1038 116 ALA H H 8.77 0.02 . 1039 116 ALA CA C 55.30 0.06 . 1040 116 ALA HA H 3.57 0.02 . 1041 116 ALA HB H 0.92 0.02 . 1042 116 ALA CB C 19.05 0.06 . 1043 117 LEU N N 119.07 0.3 . 1044 117 LEU H H 7.20 0.02 . 1045 117 LEU CA C 57.18 0.06 . 1046 117 LEU HA H 3.98 0.02 . 1047 117 LEU CB C 42.18 0.06 . 1048 117 LEU HB2 H 1.80 0.02 . 1049 117 LEU HB3 H 1.64 0.02 . 1050 117 LEU CG C 27.18 0.06 . 1051 117 LEU HG H 1.28 0.02 . 1052 117 LEU HD1 H 0.78 0.02 . 1053 117 LEU HD2 H 0.57 0.02 . 1054 117 LEU CD1 C 25.61 0.06 . 1055 117 LEU CD2 C 22.80 0.06 . 1056 118 LYS N N 117.75 0.3 . 1057 118 LYS H H 8.17 0.02 . 1058 118 LYS CA C 59.36 0.06 . 1059 118 LYS HA H 3.75 0.02 . 1060 118 LYS CB C 33.11 0.06 . 1061 118 LYS HB2 H 1.72 0.02 . 1062 118 LYS HB3 H 1.65 0.02 . 1063 118 LYS CG C 25.30 0.06 . 1064 118 LYS HG2 H 1.30 0.02 . 1065 118 LYS HD2 H 1.52 0.02 . 1066 119 SER N N 110.48 0.3 . 1067 119 SER H H 8.00 0.02 . 1068 119 SER CA C 61.24 0.06 . 1069 119 SER HA H 4.08 0.02 . 1071 119 SER HB2 H 2.68 0.02 . 1072 119 SER HB3 H 3.07 0.02 . 1073 120 PHE N N 108.50 0.3 . 1074 120 PHE H H 6.42 0.02 . 1075 120 PHE CA C 57.18 0.06 . 1076 120 PHE HA H 4.16 0.02 . 1077 120 PHE HB2 H 2.60 0.02 . 1078 120 PHE HB3 H 2.22 0.02 . 1079 120 PHE HZ H 6.87 0.02 . 1080 120 PHE HD1 H 6.17 0.02 . 1081 120 PHE HE1 H 6.66 0.02 . 1082 121 LYS N N 114.94 0.3 . 1083 121 LYS H H 6.95 0.02 . 1084 121 LYS CA C 56.55 0.06 . 1085 121 LYS HA H 3.96 0.02 . 1086 121 LYS CB C 28.74 0.06 . 1087 121 LYS HB2 H 1.65 0.02 . 1088 121 LYS HB3 H 1.49 0.02 . 1089 121 LYS CG C 24.99 0.06 . 1090 121 LYS HG2 H 0.47 0.02 . 1091 121 LYS CD C 28.11 0.06 . 1092 121 LYS HD2 H 1.02 0.02 . 1093 121 LYS HD3 H 1.11 0.02 . 1094 121 LYS CE C 42.18 0.06 . 1095 121 LYS HE2 H 2.39 0.02 . 1096 121 LYS HE3 H 2.46 0.02 . 1097 122 ALA N N 120.89 0.3 . 1098 122 ALA H H 7.31 0.02 . 1099 122 ALA CA C 49.99 0.06 . 1100 122 ALA HA H 4.42 0.02 . 1101 122 ALA HB H 0.78 0.02 . 1102 122 ALA CB C 20.93 0.06 . 1103 123 ILE N N 121.88 0.3 . 1104 123 ILE H H 8.18 0.02 . 1106 123 ILE HA H 3.63 0.02 . 1108 123 ILE HB H 1.62 0.02 . 1109 123 ILE HG2 H 0.61 0.02 . 1110 123 ILE CG2 C 16.55 0.06 . 1111 123 ILE CG1 C 27.18 0.06 . 1112 123 ILE HG12 H 1.00 0.02 . 1113 123 ILE HG13 H 1.34 0.02 . 1114 123 ILE HD1 H 0.66 0.02 . 1115 123 ILE CD1 C 11.55 0.06 . 1116 124 VAL N N 128.16 0.3 . 1117 124 VAL H H 8.12 0.02 . 1118 124 VAL HB H 1.77 0.02 . 1119 124 VAL HG1 H 0.50 0.02 . 1120 124 VAL HG2 H 0.63 0.02 . 1122 125 LYS H H 8.70 0.02 . 1123 125 LYS HA H 4.42 0.02 . 1124 125 LYS HB2 H 1.60 0.02 . 1125 125 LYS HG2 H 1.02 0.02 . 1126 125 LYS HD2 H 1.43 0.02 . 1127 127 PRO HA H 4.22 0.02 . 1128 127 PRO HG3 H 1.60 0.02 . 1129 127 PRO HD2 H 3.99 0.02 . 1130 127 PRO HD3 H 3.39 0.02 . 1131 128 GLU N N 122.21 0.3 . 1132 128 GLU H H 8.42 0.02 . 1133 128 GLU HA H 4.06 0.02 . 1134 128 GLU HB2 H 1.89 0.02 . 1135 128 GLU HG2 H 2.17 0.02 . 1137 129 GLY H H 8.57 0.02 . 1139 129 GLY HA2 H 4.02 0.02 . 1140 129 GLY HA3 H 3.71 0.02 . 1141 130 GLU HA H 4.45 0.02 . 1142 130 GLU HB2 H 1.97 0.02 . 1143 130 GLU HB3 H 1.71 0.02 . 1144 130 GLU HG2 H 2.09 0.02 . 1145 131 ASP N N 117.92 0.3 . 1146 131 ASP H H 8.24 0.02 . 1147 131 ASP HA H 4.55 0.02 . 1148 131 ASP HB2 H 2.54 0.02 . 1149 131 ASP HB3 H 2.65 0.02 . 1151 132 GLN H H 7.77 0.02 . 1153 132 GLN HA H 4.29 0.02 . 1155 132 GLN HB2 H 2.10 0.02 . 1156 132 GLN HB3 H 2.02 0.02 . 1157 132 GLN CG C 34.05 0.06 . 1158 132 GLN HG2 H 2.30 0.02 . 1159 132 GLN HG3 H 2.37 0.02 . 1160 132 GLN NE2 N 112.78 0.3 . 1161 132 GLN HE21 H 7.62 0.02 . 1162 132 GLN HE22 H 7.08 0.02 . 1163 133 VAL HA H 3.79 0.02 . 1165 134 ILE H H 8.57 0.02 . 1166 134 ILE HA H 4.10 0.02 . 1167 134 ILE HB H 1.88 0.02 . 1168 134 ILE HG2 H 0.77 0.02 . 1169 134 ILE HG12 H 1.10 0.02 . 1170 134 ILE HG13 H 1.50 0.02 . 1171 134 ILE HD1 H 0.63 0.02 . 1172 135 HIS HA H 4.03 0.02 . 1173 135 HIS HB3 H 3.05 0.02 . 1174 135 HIS HD2 H 7.02 0.02 . 1175 135 HIS HE1 H 7.86 0.02 . 1177 136 GLN H H 8.19 0.02 . 1178 136 GLN HB2 H 2.22 0.02 . 1179 136 GLN HG2 H 2.48 0.02 . 1180 136 GLN NE2 N 111.29 0.3 . 1181 136 GLN HE21 H 6.59 0.02 . 1182 136 GLN HE22 H 7.49 0.02 . 1183 137 SER CA C 57.18 0.06 . 1184 137 SER HA H 5.04 0.02 . 1185 137 SER CB C 64.05 0.06 . 1186 137 SER HB2 H 3.62 0.02 . 1187 137 SER HB3 H 4.23 0.02 . 1188 138 SER CA C 59.05 0.06 . 1189 138 SER HA H 4.84 0.02 . 1191 138 SER HB2 H 3.31 0.02 . 1192 138 SER HB3 H 3.26 0.02 . 1193 139 PHE N N 118.08 0.3 . 1194 139 PHE H H 8.93 0.02 . 1195 139 PHE CA C 51.86 0.06 . 1196 139 PHE HA H 5.57 0.02 . 1197 139 PHE HB2 H 2.81 0.02 . 1198 139 PHE HB3 H 2.91 0.02 . 1199 139 PHE HZ H 8.08 0.02 . 1200 139 PHE HD1 H 6.90 0.02 . 1201 139 PHE HE1 H 7.09 0.02 . 1202 140 TYR N N 117.42 0.3 . 1203 140 TYR H H 9.23 0.02 . 1204 140 TYR CA C 56.86 0.06 . 1205 140 TYR HA H 5.41 0.02 . 1206 140 TYR CB C 42.18 0.06 . 1207 140 TYR HB2 H 2.56 0.02 . 1208 140 TYR HB3 H 2.89 0.02 . 1209 140 TYR HE1 H 6.67 0.02 . 1210 140 TYR HD2 H 6.81 0.02 . 1211 141 LEU N N 122.87 0.3 . 1212 141 LEU H H 8.76 0.02 . 1213 141 LEU CA C 53.43 0.06 . 1214 141 LEU HA H 4.94 0.02 . 1215 141 LEU CB C 45.93 0.06 . 1216 141 LEU HB2 H 1.51 0.02 . 1217 141 LEU HB3 H 1.87 0.02 . 1218 141 LEU CG C 28.11 0.06 . 1219 141 LEU HG H 1.30 0.02 . 1220 141 LEU HD1 H 0.77 0.02 . 1221 141 LEU HD2 H 0.78 0.02 . 1222 141 LEU CD1 C 26.86 0.06 . 1223 141 LEU CD2 C 24.99 0.06 . 1224 142 VAL N N 131.30 0.3 . 1225 142 VAL H H 9.76 0.02 . 1226 142 VAL CA C 60.61 0.06 . 1227 142 VAL HA H 4.17 0.02 . 1229 142 VAL HB H -0.20 0.02 . 1230 142 VAL HG1 H 0.55 0.02 . 1231 142 VAL HG2 H -0.30 0.02 . 1232 142 VAL CG1 C 20.93 0.06 . 1233 142 VAL CG2 C 18.74 0.06 . 1235 143 GLY H H 8.56 0.02 . 1236 143 GLY CA C 44.68 0.06 . 1237 143 GLY HA2 H 4.16 0.02 . 1238 143 GLY HA3 H 4.25 0.02 . 1239 144 PRO CD C 49.99 0.06 . 1240 144 PRO CA C 64.36 0.06 . 1241 144 PRO HA H 4.92 0.02 . 1242 144 PRO CB C 31.86 0.06 . 1243 144 PRO HB2 H 2.05 0.02 . 1244 144 PRO HB3 H 1.76 0.02 . 1245 144 PRO CG C 26.86 0.06 . 1246 144 PRO HG3 H 1.88 0.02 . 1247 144 PRO HD2 H 3.80 0.02 . 1248 144 PRO HD3 H 3.34 0.02 . 1249 145 ASP N N 116.93 0.3 . 1250 145 ASP H H 8.40 0.02 . 1251 145 ASP CA C 52.18 0.06 . 1252 145 ASP HA H 4.59 0.02 . 1254 145 ASP HB2 H 2.88 0.02 . 1255 145 ASP HB3 H 2.58 0.02 . 1256 146 GLY N N 106.18 0.3 . 1257 146 GLY H H 8.19 0.02 . 1258 146 GLY CA C 46.55 0.06 . 1259 146 GLY HA2 H 3.48 0.02 . 1260 146 GLY HA3 H 4.14 0.02 . 1261 147 LYS N N 116.60 0.3 . 1262 147 LYS H H 7.06 0.02 . 1263 147 LYS CA C 53.43 0.06 . 1264 147 LYS HA H 5.04 0.02 . 1265 147 LYS CB C 33.11 0.06 . 1266 147 LYS HB2 H 1.71 0.02 . 1267 147 LYS HB3 H 1.17 0.02 . 1268 147 LYS CG C 25.61 0.06 . 1269 147 LYS HG2 H 0.91 0.02 . 1270 147 LYS HG3 H 1.16 0.02 . 1271 147 LYS CD C 29.05 0.06 . 1272 147 LYS HD2 H 1.35 0.02 . 1273 147 LYS CE C 40.93 0.06 . 1274 147 LYS HE2 H 2.77 0.02 . 1275 148 VAL N N 125.35 0.3 . 1276 148 VAL H H 9.40 0.02 . 1277 148 VAL CA C 62.80 0.06 . 1278 148 VAL HA H 3.71 0.02 . 1279 148 VAL CB C 32.18 0.06 . 1280 148 VAL HB H 1.64 0.02 . 1281 148 VAL HG1 H 0.48 0.02 . 1282 148 VAL HG2 H 0.94 0.02 . 1283 148 VAL CG1 C 22.80 0.06 . 1284 148 VAL CG2 C 22.80 0.06 . 1285 149 LEU N N 126.34 0.3 . 1286 149 LEU H H 9.60 0.02 . 1287 149 LEU CA C 56.24 0.06 . 1288 149 LEU HA H 4.35 0.02 . 1289 149 LEU CB C 44.99 0.06 . 1290 149 LEU HB2 H 1.22 0.02 . 1291 149 LEU HB3 H 1.54 0.02 . 1292 149 LEU CG C 26.86 0.06 . 1293 149 LEU HG H 1.81 0.02 . 1294 149 LEU HD1 H 0.79 0.02 . 1295 149 LEU HD2 H 0.75 0.02 . 1296 149 LEU CD1 C 25.93 0.06 . 1297 149 LEU CD2 C 22.80 0.06 . 1298 150 LYS N N 115.77 0.3 . 1299 150 LYS H H 7.33 0.02 . 1300 150 LYS CA C 54.05 0.06 . 1301 150 LYS HA H 4.43 0.02 . 1302 150 LYS CB C 37.49 0.06 . 1303 150 LYS HB2 H 1.55 0.02 . 1304 150 LYS HB3 H 1.32 0.02 . 1305 150 LYS CG C 24.36 0.06 . 1306 150 LYS HG2 H 1.05 0.02 . 1307 150 LYS HD2 H 0.59 0.02 . 1308 150 LYS HE2 H 2.85 0.02 . 1309 151 ASP N N 118.25 0.3 . 1310 151 ASP H H 7.75 0.02 . 1312 151 ASP HA H 5.28 0.02 . 1313 151 ASP CB C 44.36 0.06 . 1314 151 ASP HB2 H 2.08 0.02 . 1315 151 ASP HB3 H 2.40 0.02 . 1316 152 TYR N N 114.78 0.3 . 1317 152 TYR H H 8.54 0.02 . 1318 152 TYR HA H 4.64 0.02 . 1319 152 TYR CB C 43.74 0.06 . 1320 152 TYR HB2 H 2.08 0.02 . 1321 152 TYR HB3 H 2.75 0.02 . 1322 152 TYR HD1 H 6.41 0.02 . 1323 153 ASN N N 121.22 0.3 . 1324 153 ASN H H 8.89 0.02 . 1326 153 ASN HA H 4.33 0.02 . 1328 153 ASN HB2 H 2.99 0.02 . 1329 153 ASN HB3 H 2.48 0.02 . 1330 153 ASN ND2 N 113.60 0.3 . 1331 153 ASN HD21 H 7.58 0.02 . 1332 153 ASN HD22 H 7.08 0.02 . 1333 154 GLY N N 112.46 0.3 . 1334 154 GLY H H 7.70 0.02 . 1335 154 GLY HA2 H 4.22 0.02 . 1336 154 GLY HA3 H 4.34 0.02 . 1337 155 VAL N N 118.25 0.3 . 1338 155 VAL H H 8.25 0.02 . 1340 155 VAL HA H 3.95 0.02 . 1341 155 VAL CB C 34.05 0.06 . 1342 155 VAL HB H 1.97 0.02 . 1343 155 VAL HG1 H 0.96 0.02 . 1344 155 VAL HG2 H 1.02 0.02 . 1345 155 VAL CG1 C 23.74 0.06 . 1346 155 VAL CG2 C 22.18 0.06 . 1347 156 GLU N N 120.92 0.3 . 1348 156 GLU H H 7.59 0.02 . 1349 156 GLU HA H 4.35 0.02 . 1350 156 GLU CB C 31.55 0.06 . 1351 156 GLU HB2 H 1.79 0.02 . 1352 156 GLU HB3 H 1.71 0.02 . 1353 156 GLU CG C 35.93 0.06 . 1354 156 GLU HG2 H 2.06 0.02 . 1355 157 ASN N N 119.24 0.3 . 1356 157 ASN H H 8.75 0.02 . 1357 157 ASN CA C 52.99 0.06 . 1358 157 ASN HA H 4.11 0.02 . 1359 157 ASN CB C 37.18 0.06 . 1360 157 ASN HB2 H 2.61 0.02 . 1361 157 ASN HB3 H 2.74 0.02 . 1362 157 ASN ND2 N 112.94 0.3 . 1363 157 ASN HD21 H 7.53 0.02 . 1364 157 ASN HD22 H 6.83 0.02 . 1366 158 THR H H 7.55 0.02 . 1368 158 THR HA H 4.04 0.02 . 1370 158 THR HB H 2.81 0.02 . 1371 158 THR HG2 H 0.48 0.02 . 1372 158 THR CG2 C 20.61 0.06 . 1373 159 PRO CD C 51.24 0.06 . 1374 159 PRO HA H 4.67 0.02 . 1375 159 PRO HB2 H 2.46 0.02 . 1376 159 PRO HB3 H 2.00 0.02 . 1377 159 PRO HG3 H 1.78 0.02 . 1378 159 PRO HD2 H 3.48 0.02 . 1379 159 PRO HD3 H 3.79 0.02 . 1380 160 TYR N N 121.06 0.3 . 1381 160 TYR H H 7.59 0.02 . 1382 160 TYR CA C 62.80 0.06 . 1383 160 TYR HA H 3.66 0.02 . 1385 160 TYR HB2 H 2.83 0.02 . 1386 160 TYR HB3 H 2.71 0.02 . 1387 160 TYR HE1 H 7.10 0.02 . 1388 160 TYR HD1 H 6.91 0.02 . 1389 161 ASP N N 114.12 0.3 . 1390 161 ASP H H 8.38 0.02 . 1391 161 ASP CA C 57.49 0.06 . 1392 161 ASP HA H 4.22 0.02 . 1393 161 ASP HB2 H 2.54 0.02 . 1394 161 ASP HB3 H 2.49 0.02 . 1395 162 ASP N N 121.39 0.3 . 1396 162 ASP H H 7.49 0.02 . 1397 162 ASP CA C 57.49 0.06 . 1398 162 ASP HA H 4.31 0.02 . 1399 162 ASP CB C 40.30 0.06 . 1400 162 ASP HB2 H 2.85 0.02 . 1401 162 ASP HB3 H 2.73 0.02 . 1402 163 ILE N N 118.74 0.3 . 1403 163 ILE H H 7.77 0.02 . 1404 163 ILE CA C 65.93 0.06 . 1405 163 ILE HA H 3.18 0.02 . 1406 163 ILE CB C 37.18 0.06 . 1407 163 ILE HB H 1.50 0.02 . 1408 163 ILE HG2 H 0.46 0.02 . 1409 163 ILE CG2 C 17.49 0.06 . 1410 163 ILE CG1 C 26.55 0.06 . 1411 163 ILE HG12 H 0.86 0.02 . 1412 163 ILE HG13 H -1.37 0.02 . 1413 163 ILE HD1 H 0.15 0.02 . 1414 163 ILE CD1 C 14.36 0.06 . 1415 164 ILE N N 117.91 0.3 . 1416 164 ILE H H 8.16 0.02 . 1417 164 ILE CA C 66.24 0.06 . 1418 164 ILE HA H 3.25 0.02 . 1420 164 ILE HB H 1.78 0.02 . 1421 164 ILE HG2 H 0.70 0.02 . 1422 164 ILE CG2 C 13.74 0.06 . 1423 164 ILE CG1 C 29.68 0.06 . 1424 164 ILE HG12 H 0.80 0.02 . 1425 164 ILE HG13 H 1.63 0.02 . 1426 164 ILE HD1 H 0.70 0.02 . 1427 164 ILE CD1 C 17.17 0.06 . 1428 165 SER N N 112.96 0.3 . 1429 165 SER H H 7.67 0.02 . 1431 165 SER HA H 4.00 0.02 . 1432 165 SER HB2 H 4.31 0.02 . 1433 165 SER HB3 H 3.94 0.02 . 1434 166 ASP N N 123.21 0.3 . 1435 166 ASP H H 8.49 0.02 . 1436 166 ASP HA H 4.32 0.02 . 1437 166 ASP CB C 39.05 0.06 . 1438 166 ASP HB2 H 2.27 0.02 . 1439 166 ASP HB3 H 2.98 0.02 . 1440 167 VAL N N 122.38 0.3 . 1441 167 VAL H H 9.08 0.02 . 1442 167 VAL CA C 67.18 0.06 . 1443 167 VAL HA H 3.41 0.02 . 1445 167 VAL HB H 2.20 0.02 . 1446 167 VAL HG1 H 0.71 0.02 . 1447 167 VAL HG2 H 0.90 0.02 . 1448 167 VAL CG1 C 23.11 0.06 . 1449 167 VAL CG2 C 24.05 0.06 . 1450 168 LYS N N 121.55 0.3 . 1451 168 LYS H H 8.28 0.02 . 1452 168 LYS CA C 60.93 0.06 . 1453 168 LYS HA H 3.82 0.02 . 1454 168 LYS HB2 H 2.00 0.02 . 1455 168 LYS HB3 H 1.80 0.02 . 1456 168 LYS HG2 H 1.33 0.02 . 1457 168 LYS CD C 30.30 0.06 . 1458 168 LYS HD2 H 1.62 0.02 . 1459 168 LYS HE2 H 2.71 0.02 . 1460 169 SER N N 116.26 0.3 . 1461 169 SER H H 8.41 0.02 . 1462 169 SER CA C 62.18 0.06 . 1463 169 SER HA H 4.20 0.02 . 1464 169 SER HB2 H 3.79 0.02 . 1465 169 SER HB3 H 4.01 0.02 . 1466 170 ALA N N 124.69 0.3 . 1467 170 ALA H H 8.99 0.02 . 1469 170 ALA HA H 3.98 0.02 . 1470 170 ALA HB H 1.39 0.02 . 1472 171 SER N N 110.81 0.3 . 1473 171 SER H H 7.97 0.02 . 1474 171 SER HA H 4.13 0.02 . 1475 171 SER HB2 H 3.85 0.02 . 1476 171 SER HB3 H 3.96 0.02 . 1477 172 THR N N 112.13 0.3 . 1478 172 THR H H 7.63 0.02 . 1480 172 THR HA H 4.29 0.02 . 1481 172 THR CB C 69.68 0.06 . 1482 172 THR HB H 4.33 0.02 . 1483 172 THR HG2 H 1.33 0.02 . 1484 173 LEU N N 121.70 0.3 . 1485 173 LEU H H 7.53 0.02 . 1486 173 LEU HA H 4.29 0.02 . 1488 173 LEU HB2 H 1.61 0.02 . 1489 173 LEU HB3 H 1.75 0.02 . 1490 173 LEU HG H 1.65 0.02 . 1491 173 LEU HD1 H 0.78 0.02 . 1492 173 LEU HD2 H 0.90 0.02 . 1494 174 LYS H H 7.22 0.02 . 1495 174 LYS HA H 3.80 0.02 . 1496 174 LYS HB2 H 1.87 0.02 . 1497 174 LYS HB3 H 1.67 0.02 . 1498 174 LYS HG2 H 1.33 0.02 . 1499 174 LYS HD2 H 1.40 0.02 . stop_ save_