data_6612 #Corrected using PDB structure: 1Z1MA # #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 # 7 S HA 4.50 3.78 # 13 A HA 4.35 3.64 # 28 V HA 5.14 3.77 # 41 V HA 4.85 3.87 # 42 G HA 4.12 4.96 # 52 E HA 4.19 2.93 # 62 M HA 4.49 3.71 # 88 V HA 5.07 3.83 #100 Y HA 3.60 4.58 # #After reference correction, the following residues still #have a CA chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 7 S CA 63.50 57.47 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 18 Q CB 28.68 36.32 # 20 P CB 35.18 29.98 # 33 L CB 40.98 47.24 # 77 C CB 43.63 28.18 # 95 E CB 33.88 28.53 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 12 G N 128.01 102.43 # 33 L N 117.81 128.26 # 42 G N 105.91 117.21 # 58 G N 124.71 105.32 # 83 G N 125.41 107.88 # 87 G N 127.21 115.17 # 88 V N 127.21 115.27 #108 V N 127.21 114.86 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.02 1.70 2.28 N/A -2.49 -0.29 # #bmr6612.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6612.str file): #HA CA CB CO N HN #N/A +1.99 +1.99 N/A -2.49 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.26 +/-0.29 N/A +/-0.52 +/-0.08 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.569 0.910 0.980 N/A 0.218 0.276 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.197 1.175 1.291 N/A 2.492 0.397 # #*Note: CA and CB offsets differences were greater than 0.5ppm, # Please check for possible misassignment or deuterate effects ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR structure of unliagnded MDM2 ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uhrinova S. . . 2 Uhrin D. . . 3 Powers H. . . 4 Watt K. . . 5 Zheleva D. . . 6 Fischer P. . . 7 McInnes C. . . 8 Barlow P. N. . stop_ _BMRB_accession_number 6612 _BMRB_flat_file_name bmr6612.str _Entry_type new _Submission_date 2005-04-28 _Accession_date 2005-05-12 _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' 575 '15N chemical shifts' 103 '13C chemical shifts' 320 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structure of free MDM2 N-terminal domain reveals conformational adjustments that accompany p53-binding. ; _Citation_status published _Citation_type journal _MEDLINE_UI_code . _PubMed_ID 15953616 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Uhrinova S. . . 2 Uhrin D. . . 3 Powers H. . . 4 Watt K. . . 5 Zheleva D. . . 6 Fischer P. . . 7 McInnes C. . . 8 Barlow P. N. . stop_ _Journal_abbreviation "J. Mol. Biol." _Journal_volume 350 _Journal_issue 3 _Page_first 587 _Page_last 598 _Year 2005 loop_ _Keyword "peptide-binding groove" "psudosymmetry" "alpha-beta domains" stop_ save_ ################################## # Molecular system description # ################################## save_system_HDM2 _Saveframe_category molecular_system _Mol_system_name "Ubiquitin-protein ligase E3 Mdm2 (E.C.6.3.2.-)" _Abbreviation_common HDM2 _Enzyme_commission_number 6.3.2.- loop_ _Mol_system_component_name _Mol_label "Ubiquitin-protein ligase E3 Mdm2" $HDM2 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all free' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1Z1M ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_HDM2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "Ubiquitin-protein ligase E3 Mdm2 (E.C.6.3.2.-)" _Name_variant . _Abbreviation_common HDM2 _Mol_thiol_state 'all free' ############################## # Polymer residue sequence # ############################## _Residue_count 119 _Mol_residue_sequence ; MCNTNMSVPTDGAVTTSQIP ASEQETLVRPKPLLLKLLKS VGAQKDTYTMKEVLFYLGQY IMTKRLYDEKQQHIVYCSND LLGDLFGVPSFSVKEHRKIY TMIYRNLVVVNQQESSDSS ; loop_ _Residue_seq_code _Residue_label 1 MET 2 CYS 3 ASN 4 THR 5 ASN 6 MET 7 SER 8 VAL 9 PRO 10 THR 11 ASP 12 GLY 13 ALA 14 VAL 15 THR 16 THR 17 SER 18 GLN 19 ILE 20 PRO 21 ALA 22 SER 23 GLU 24 GLN 25 GLU 26 THR 27 LEU 28 VAL 29 ARG 30 PRO 31 LYS 32 PRO 33 LEU 34 LEU 35 LEU 36 LYS 37 LEU 38 LEU 39 LYS 40 SER 41 VAL 42 GLY 43 ALA 44 GLN 45 LYS 46 ASP 47 THR 48 TYR 49 THR 50 MET 51 LYS 52 GLU 53 VAL 54 LEU 55 PHE 56 TYR 57 LEU 58 GLY 59 GLN 60 TYR 61 ILE 62 MET 63 THR 64 LYS 65 ARG 66 LEU 67 TYR 68 ASP 69 GLU 70 LYS 71 GLN 72 GLN 73 HIS 74 ILE 75 VAL 76 TYR 77 CYS 78 SER 79 ASN 80 ASP 81 LEU 82 LEU 83 GLY 84 ASP 85 LEU 86 PHE 87 GLY 88 VAL 89 PRO 90 SER 91 PHE 92 SER 93 VAL 94 LYS 95 GLU 96 HIS 97 ARG 98 LYS 99 ILE 100 TYR 101 THR 102 MET 103 ILE 104 TYR 105 ARG 106 ASN 107 LEU 108 VAL 109 VAL 110 VAL 111 ASN 112 GLN 113 GLN 114 GLU 115 SER 116 SER 117 ASP 118 SER 119 SER stop_ _Sequence_homology_query_date 2006-01-30 _Sequence_homology_query_revised_last_date 2006-01-24 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 BMRB 2410 "N-terminal domain of the human murine double minute clone 2 protein" 100.00 119 100 100 2e-62 PDB 1RV1 "A Chain A, Crystal Structure Of Human Mdm2With An Imidazoline Inhibitor" 140.00 85 99 99 8e-42 PDB 1T4E "A Chain A, Structure Of Human Mdm2 In ComplexWith A Benzodiazepine Inhibitor" 123.96 96 100 100 3e-48 PDB 1YCR "A Chain A, Mdm2 Bound To The TransactivationDomain Of P53" 109.17 109 100 100 5e-52 PDB 1T4F "M Chain M, Structure Of Human Mdm2 In ComplexWith An Optimized P53 Peptide" 108.18 110 100 100 5e-52 PDB 1Z1M "A Chain A, Nmr Structure Of Unliganded Mdm2" 100.00 119 100 100 2e-62 EMBL CAD79457.1 "HDM2-HD3 protein [Homo sapiens]" 172.46 69 100 100 1e-27 EMBL CAD36959.1 "p53-binding protein [Homo sapiens]" 71.69 166 100 100 6e-62 EMBL CAD23251.1 "MDM2 isoform KB9 [Homo sapiens]" 48.97 243 100 100 6e-62 EMBL CAA78055.1 "p53 associated [Homo sapiens]" 24.24 491 100 100 6e-62 EMBL CAH89564.1 "hypothetical protein [Pongo pygmaeus]" 23.94 497 100 100 6e-62 GenBank AAL13243.1 "MDM2 variant FB26 [Homo sapiens]" 61.03 195 100 100 6e-62 GenBank AAH67077.1 "Unknown (protein for MGC:71221) [Homosapiens]" 24.24 491 100 100 6e-62 GenBank AAM78554.1 "Mdm2, transformed 3T3 cell double minute2, p53 binding protein [Homo sapiens]" 24.24 491 100 100 6e-62 GenBank AAP35922.1 "Mdm2, transformed 3T3 cell double minute2, p53 binding protein (mouse) [Homo sapiens]" 24.24 491 100 100 6e-62 GenBank AAX42125.1 "Mdm2 transformed 3T3 cell double minute2 p53 binding protein [synthetic construct]" 24.24 491 100 100 6e-62 PIR S24354 "p53-binding protein mdm2 - human" 24.24 491 100 100 6e-62 PRF 1814460A "p53-associated protein" 24.24 491 100 100 6e-62 REF NP_006872.2 "mouse double minute 2 homolog isoformMDM2d [Homo sapiens]" 71.69 166 100 100 6e-62 REF NP_006869.2 "mouse double minute 2 homolog isoformMDM2a [Homo sapiens]" 48.97 243 100 100 6e-62 REF XP_509211.1 "PREDICTED: similar to double minute 2protein MDM2 [Pan troglodytes]" 25.76 462 100 100 3e-59 REF NP_002383.1 "mouse double minute 2 homolog isoformMDM2 [Homo sapiens]" 24.24 491 100 100 6e-62 SWISS-PROT Q00987 "MDM2_HUMAN Ubiquitin-protein ligase E3 Mdm2(p53-binding protein Mdm2) (Oncoprotein Mdm2) (Doubleminute 2 protein) (Hdm2)" 24.24 491 100 100 6e-62 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HDM2 Human 9606 Eukaryota Metazoa Homo sapiens 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 $HDM2 'recombinant technology' . . . . . 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 $HDM2 0.5 mM "[U-13C; U-15N]" "sodium acetate" 60 mM "[U-2H]" "phosphate buffer" 60 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HDM2 0.5 mM "[U-13C; U-15N]" "sodium acetate" 60 mM "[U-2H]" "phosphate buffer" 60 mM . D2O 99.5 % . stop_ save_ ############################ # Computer software used # ############################ save_AZARA _Saveframe_category software _Name AZARA loop_ _Task processing stop_ save_ save_ANSIG _Saveframe_category software _Name ANSIG loop_ _Task "data analysis" stop_ save_ save_CNS _Saveframe_category software _Name CNS loop_ _Task "structure solution" "refinement" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 7.3 . pH temperature 288 ? K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio _Reference_correction_type H2O H 1 protons ppm 4.87 internal direct . internal . 1.0 "temperature and pH" DSS C 13 'methyl protons' ppm 0.00 . indirect . . . 0.251449527 . DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 . 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 "Ubiquitin-protein ligase E3 Mdm2" 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 6 MET H H 8.37 0.03 . 2 6 MET N N 120.11 0.3 . 3 7 SER H H 8.35 0.03 . 4 7 SER HA H 4.48 0.03 . 5 7 SER HB2 H 3.95 0.03 . 6 7 SER CA C 63.79 0.3 . 8 7 SER N N 116.53 0.3 . 9 8 VAL H H 8.20 0.03 . 10 8 VAL HA H 4.45 0.03 . 11 8 VAL HB H 2.07 0.03 . 12 8 VAL HG1 H 0.98 0.03 . 13 8 VAL HG2 H 0.95 0.03 . 14 8 VAL CA C 59.60 0.3 . 15 8 VAL CB C 32.29 0.3 . 16 8 VAL CG1 C 20.60 0.3 . 17 8 VAL CG2 C 19.39 0.3 . 18 8 VAL N N 122.31 0.3 . 19 9 PRO HA H 4.44 0.03 . 20 9 PRO HB2 H 2.39 0.03 . 21 9 PRO HB3 H 2.25 0.03 . 22 9 PRO HG2 H 2.03 0.03 . 23 9 PRO HG3 H 2.03 0.03 . 24 9 PRO HD2 H 3.86 0.03 . 25 9 PRO HD3 H 3.68 0.03 . 26 9 PRO CG C 26.19 0.3 . 27 9 PRO CD C 50.19 0.3 . 28 10 THR H H 8.33 0.03 . 29 10 THR HA H 4.30 0.03 . 30 10 THR HB H 4.48 0.03 . 31 10 THR HG2 H 1.23 0.03 . 32 10 THR CA C 62.19 0.3 . 33 10 THR CB C 69.29 0.3 . 34 10 THR CG2 C 20.93 0.3 . 35 10 THR N N 113.46 0.3 . 36 11 ASP H H 8.36 0.03 . 37 11 ASP HA H 4.61 0.03 . 38 11 ASP HB2 H 2.70 0.03 . 39 11 ASP HB3 H 2.70 0.03 . 41 11 ASP CB C 40.09 0.3 . 42 11 ASP N N 121.71 0.3 . 43 12 GLY H H 8.35 0.03 . 44 12 GLY HA2 H 3.88 0.03 . 45 12 GLY HA3 H 3.88 0.03 . 48 13 ALA H H 8.15 0.03 . 49 13 ALA HA H 4.33 0.03 . 50 13 ALA HB H 1.38 0.03 . 51 13 ALA CA C 51.79 0.3 . 52 13 ALA CB C 18.29 0.3 . 53 13 ALA N N 122.61 0.3 . 54 14 VAL H H 8.23 0.03 . 55 14 VAL HA H 4.18 0.03 . 56 14 VAL HB H 2.08 0.03 . 57 14 VAL HG1 H 0.95 0.03 . 58 14 VAL HG2 H 0.96 0.03 . 59 14 VAL CA C 61.49 0.3 . 60 14 VAL CB C 32.59 0.3 . 61 14 VAL CG1 C 19.29 0.3 . 62 14 VAL N N 118.71 0.3 . 63 15 THR H H 8.35 0.03 . 64 15 THR HA H 4.46 0.03 . 65 15 THR HB H 4.22 0.03 . 66 15 THR HG2 H 1.23 0.03 . 68 15 THR CB C 69.69 0.3 . 69 15 THR CG2 C 20.59 0.3 . 71 16 THR H H 8.27 0.03 . 72 16 THR HA H 4.49 0.03 . 73 16 THR HG2 H 1.24 0.03 . 74 16 THR CB C 69.69 0.3 . 75 16 THR N N 115.71 0.3 . 76 18 GLN H H 8.52 0.03 . 77 18 GLN HA H 4.33 0.03 . 78 18 GLN HB2 H 2.14 0.03 . 79 18 GLN HB3 H 2.01 0.03 . 80 18 GLN HG2 H 2.42 0.03 . 81 18 GLN HG3 H 2.37 0.03 . 82 18 GLN HE21 H 7.43 0.03 . 83 18 GLN HE22 H 7.04 0.03 . 85 18 GLN CB C 28.39 0.3 . 86 18 GLN CG C 33.29 0.3 . 87 18 GLN N N 121.91 0.3 . 88 18 GLN NE2 N 114.70 0.3 . 89 19 ILE H H 8.08 0.03 . 90 19 ILE HA H 4.31 0.03 . 91 19 ILE HB H 1.71 0.03 . 92 19 ILE HG12 H 1.09 0.03 . 93 19 ILE HG13 H 0.91 0.03 . 94 19 ILE HG2 H 0.73 0.03 . 95 19 ILE HD1 H 0.27 0.03 . 96 19 ILE CA C 56.29 0.3 . 97 19 ILE CB C 37.19 0.3 . 98 19 ILE CG1 C 25.19 0.3 . 99 19 ILE CG2 C 15.75 0.3 . 100 19 ILE N N 122.21 0.3 . 101 20 PRO HA H 4.43 0.03 . 102 20 PRO HB2 H 2.41 0.03 . 103 20 PRO HB3 H 2.35 0.03 . 104 20 PRO HG2 H 2.12 0.03 . 105 20 PRO HG3 H 2.00 0.03 . 106 20 PRO HD2 H 3.89 0.03 . 107 20 PRO HD3 H 3.73 0.03 . 108 20 PRO CB C 34.89 0.3 . 109 20 PRO CG C 26.79 0.3 . 110 20 PRO CD C 50.59 0.3 . 111 21 ALA H H 8.89 0.03 . 112 21 ALA HA H 4.05 0.03 . 113 21 ALA HB H 1.48 0.03 . 114 21 ALA CA C 54.69 0.3 . 115 21 ALA CB C 17.69 0.3 . 116 21 ALA N N 126.61 0.3 . 117 22 SER H H 8.62 0.03 . 118 22 SER HA H 4.23 0.03 . 119 22 SER HB2 H 3.95 0.03 . 120 22 SER HB3 H 3.95 0.03 . 121 22 SER CA C 60.29 0.3 . 122 22 SER CB C 61.89 0.3 . 123 22 SER N N 110.71 0.3 . 124 23 GLU H H 7.55 0.03 . 125 23 GLU HB2 H 2.17 0.03 . 126 23 GLU HB3 H 2.04 0.03 . 127 23 GLU CB C 29.09 0.3 . 128 23 GLU N N 122.31 0.3 . 129 24 GLN H H 7.94 0.03 . 130 24 GLN HA H 4.04 0.03 . 131 24 GLN HB2 H 2.27 0.03 . 132 24 GLN HB3 H 2.21 0.03 . 133 24 GLN HG2 H 2.41 0.03 . 134 24 GLN HG3 H 2.47 0.03 . 135 24 GLN CA C 57.65 0.3 . 136 24 GLN CB C 29.05 0.3 . 137 24 GLN CG C 33.19 0.3 . 138 24 GLN N N 118.61 0.3 . 139 25 GLU H H 7.65 0.03 . 140 25 GLU HA H 4.45 0.03 . 141 25 GLU HB2 H 2.35 0.03 . 142 25 GLU HB3 H 1.91 0.03 . 143 25 GLU HG2 H 2.42 0.03 . 144 25 GLU HG3 H 2.35 0.03 . 147 25 GLU CG C 35.19 0.3 . 149 26 THR H H 7.58 0.03 . 150 26 THR HA H 3.99 0.03 . 151 26 THR HB H 4.18 0.03 . 152 26 THR HG2 H 1.37 0.03 . 155 26 THR CG2 C 20.93 0.3 . 156 26 THR N N 117.01 0.3 . 157 27 LEU H H 8.55 0.03 . 158 27 LEU HA H 4.88 0.03 . 159 27 LEU HB2 H 1.70 0.03 . 160 27 LEU HB3 H 1.48 0.03 . 161 27 LEU HD1 H 0.88 0.03 . 162 27 LEU HD2 H 0.83 0.03 . 165 27 LEU CD1 C 23.79 0.3 . 166 27 LEU CD2 C 23.79 0.3 . 168 28 VAL H H 9.84 0.03 . 169 28 VAL HA H 5.12 0.03 . 170 28 VAL HB H 2.05 0.03 . 171 28 VAL HG1 H 0.92 0.03 . 172 28 VAL HG2 H 0.74 0.03 . 173 28 VAL CA C 58.63 0.3 . 174 28 VAL CB C 35.79 0.3 . 175 28 VAL CG1 C 21.29 0.3 . 176 28 VAL CG2 C 17.29 0.3 . 177 28 VAL N N 116.81 0.3 . 178 29 ARG H H 9.26 0.03 . 179 29 ARG HA H 5.34 0.03 . 180 29 ARG HB2 H 1.95 0.03 . 181 29 ARG HB3 H 1.62 0.03 . 182 29 ARG HG2 H 1.64 0.03 . 183 29 ARG HG3 H 1.61 0.03 . 184 29 ARG HD2 H 3.25 0.03 . 185 29 ARG HD3 H 3.13 0.03 . 186 29 ARG CA C 51.79 0.3 . 187 29 ARG CB C 31.65 0.3 . 188 29 ARG CG C 26.79 0.3 . 189 29 ARG CD C 42.39 0.3 . 190 29 ARG N N 120.91 0.3 . 191 30 PRO HB2 H 1.46 0.03 . 192 30 PRO HB3 H 1.96 0.03 . 193 30 PRO HD2 H 4.10 0.03 . 194 30 PRO HD3 H 4.01 0.03 . 195 30 PRO CD C 50.19 0.3 . 196 31 LYS H H 8.34 0.03 . 197 31 LYS HA H 4.30 0.03 . 198 31 LYS N N 122.61 0.3 . 199 32 PRO HA H 4.09 0.03 . 200 32 PRO HB2 H 2.38 0.03 . 201 32 PRO HB3 H 2.22 0.03 . 202 32 PRO HG2 H 1.92 0.03 . 203 33 LEU H H 8.94 0.03 . 204 33 LEU HA H 4.20 0.03 . 205 33 LEU HB2 H 1.76 0.03 . 206 33 LEU HB3 H 1.53 0.03 . 207 33 LEU HG H 1.65 0.03 . 208 33 LEU HD1 H 0.94 0.03 . 209 33 LEU HD2 H 0.80 0.03 . 210 33 LEU CA C 57.29 0.3 . 211 33 LEU CB C 40.69 0.3 . 212 33 LEU CG C 26.13 0.3 . 213 33 LEU CD1 C 23.49 0.3 . 214 33 LEU CD2 C 24.19 0.3 . 215 33 LEU N N 117.81 0.3 . 216 34 LEU H H 7.38 0.03 . 217 34 LEU HA H 4.18 0.03 . 218 34 LEU HB2 H 1.50 0.03 . 219 34 LEU HB3 H 1.50 0.03 . 220 34 LEU HG H 1.73 0.03 . 221 34 LEU HD1 H 0.86 0.03 . 222 34 LEU HD2 H 0.85 0.03 . 223 34 LEU CA C 57.29 0.3 . 224 34 LEU CB C 40.69 0.3 . 225 34 LEU CD1 C 24.79 0.3 . 226 34 LEU CD2 C 24.19 0.3 . 227 34 LEU N N 117.71 0.3 . 228 35 LEU H H 8.65 0.03 . 229 35 LEU HA H 3.84 0.03 . 230 35 LEU HB2 H 1.90 0.03 . 231 35 LEU HB3 H 1.37 0.03 . 232 35 LEU HG H 1.45 0.03 . 233 35 LEU HD1 H 1.13 0.03 . 234 35 LEU HD2 H 1.01 0.03 . 235 35 LEU CA C 56.98 0.3 . 236 35 LEU CB C 40.69 0.3 . 237 35 LEU CG C 26.39 0.3 . 238 35 LEU CD1 C 22.49 0.3 . 239 35 LEU CD2 C 24.19 0.3 . 240 35 LEU N N 119.61 0.3 . 241 36 LYS H H 7.96 0.03 . 242 36 LYS HA H 4.17 0.03 . 243 36 LYS HB2 H 2.06 0.03 . 244 36 LYS HB3 H 1.95 0.03 . 245 36 LYS HG2 H 1.58 0.03 . 246 36 LYS HD2 H 1.66 0.03 . 247 36 LYS CB C 31.59 0.3 . 248 36 LYS N N 117.61 0.3 . 249 37 LEU H H 7.35 0.03 . 250 37 LEU HA H 3.75 0.03 . 251 37 LEU HB2 H 1.49 0.03 . 252 37 LEU HB3 H 1.49 0.03 . 253 37 LEU HG H 0.96 0.03 . 254 37 LEU HD1 H 0.23 0.03 . 255 37 LEU HD2 H 0.08 0.03 . 256 37 LEU CA C 58.98 0.3 . 258 37 LEU CG C 26.19 0.3 . 259 37 LEU CD1 C 23.19 0.3 . 260 37 LEU CD2 C 26.13 0.3 . 261 37 LEU N N 120.71 0.3 . 262 38 LEU H H 8.20 0.03 . 263 38 LEU HA H 3.62 0.03 . 264 38 LEU HB2 H 1.68 0.03 . 265 38 LEU HB3 H 0.96 0.03 . 266 38 LEU HG H 1.73 0.03 . 267 38 LEU HD1 H 0.49 0.03 . 268 38 LEU HD2 H 0.23 0.03 . 269 38 LEU CA C 57.69 0.3 . 270 38 LEU CB C 39.12 0.3 . 271 38 LEU CG C 25.79 0.3 . 272 38 LEU CD1 C 21.89 0.3 . 273 38 LEU CD2 C 24.79 0.3 . 274 38 LEU N N 119.71 0.3 . 275 39 LYS H H 8.88 0.03 . 276 39 LYS HA H 4.27 0.03 . 277 39 LYS HB2 H 1.83 0.03 . 278 39 LYS HB3 H 1.83 0.03 . 279 39 LYS HG2 H 1.60 0.03 . 280 39 LYS HG3 H 1.31 0.03 . 281 39 LYS HD2 H 1.60 0.03 . 282 39 LYS HD3 H 1.60 0.03 . 283 39 LYS HE2 H 2.82 0.03 . 284 39 LYS HE3 H 2.82 0.03 . 285 39 LYS CA C 58.59 0.3 . 286 39 LYS CB C 31.65 0.3 . 287 39 LYS CG C 25.47 0.3 . 288 39 LYS CD C 28.72 0.3 . 289 39 LYS CE C 41.72 0.3 . 290 39 LYS N N 117.81 0.3 . 291 40 SER H H 7.90 0.03 . 292 40 SER HA H 4.46 0.03 . 293 40 SER HB2 H 4.25 0.03 . 294 40 SER CA C 61.29 0.3 . 295 40 SER CB C 62.49 0.3 . 296 40 SER N N 116.11 0.3 . 297 41 VAL H H 7.30 0.03 . 298 41 VAL HA H 4.83 0.03 . 299 41 VAL HB H 2.82 0.03 . 300 41 VAL HG1 H 1.27 0.03 . 301 41 VAL HG2 H 1.08 0.03 . 302 41 VAL CA C 60.19 0.3 . 303 41 VAL CB C 30.09 0.3 . 304 41 VAL CG1 C 18.99 0.3 . 305 41 VAL CG2 C 21.59 0.3 . 306 41 VAL N N 112.01 0.3 . 307 42 GLY H H 7.54 0.03 . 308 42 GLY HA2 H 4.43 0.03 . 309 42 GLY HA3 H 3.76 0.03 . 310 42 GLY CA C 44.59 0.3 . 311 42 GLY N N 105.91 0.3 . 312 43 ALA H H 7.35 0.03 . 313 43 ALA HA H 4.07 0.03 . 314 43 ALA HB H 0.59 0.03 . 315 43 ALA CA C 52.79 0.3 . 316 43 ALA CB C 17.94 0.3 . 317 43 ALA N N 124.41 0.3 . 318 44 GLN H H 8.79 0.03 . 319 44 GLN HA H 4.59 0.03 . 320 44 GLN HB2 H 2.35 0.03 . 321 44 GLN HB3 H 1.86 0.03 . 322 44 GLN HG2 H 2.43 0.03 . 323 44 GLN HG3 H 2.35 0.03 . 324 44 GLN CA C 55.39 0.3 . 325 44 GLN CB C 30.09 0.3 . 326 44 GLN CG C 32.95 0.3 . 327 44 GLN N N 117.51 0.3 . 328 45 LYS H H 7.42 0.03 . 329 45 LYS HA H 4.68 0.03 . 330 45 LYS HB2 H 1.71 0.03 . 331 45 LYS HB3 H 1.31 0.03 . 332 45 LYS HG2 H 1.26 0.03 . 333 45 LYS HG3 H 1.11 0.03 . 334 45 LYS HD2 H 1.64 0.03 . 335 45 LYS HD3 H 1.64 0.03 . 336 45 LYS HE2 H 2.90 0.03 . 337 45 LYS HE3 H 2.90 0.03 . 338 45 LYS CA C 55.05 0.3 . 340 45 LYS CG C 23.49 0.3 . 341 45 LYS CD C 28.69 0.3 . 342 45 LYS CE C 41.09 0.3 . 343 45 LYS N N 117.91 0.3 . 344 46 ASP H H 8.52 0.03 . 345 46 ASP HA H 4.60 0.03 . 346 46 ASP HB2 H 2.74 0.03 . 349 46 ASP N N 116.81 0.3 . 350 47 THR H H 7.00 0.03 . 351 47 THR HA H 5.02 0.03 . 352 47 THR HB H 3.92 0.03 . 353 47 THR HG2 H 1.11 0.03 . 354 47 THR CA C 59.93 0.3 . 355 47 THR CB C 71.29 0.3 . 356 47 THR CG2 C 21.29 0.3 . 357 47 THR N N 110.31 0.3 . 358 48 TYR H H 8.76 0.03 . 359 48 TYR HA H 4.91 0.03 . 360 48 TYR HB2 H 3.55 0.03 . 361 48 TYR HB3 H 2.10 0.03 . 362 48 TYR HD1 H 6.87 0.03 . 363 48 TYR HE1 H 6.51 0.03 . 364 48 TYR CA C 57.09 0.3 . 365 48 TYR CB C 44.89 0.3 . 366 48 TYR CD1 C 131.09 0.3 . 367 48 TYR CE1 C 117.69 0.3 . 368 48 TYR N N 119.31 0.3 . 369 49 THR H H 9.04 0.03 . 370 49 THR HA H 5.37 0.03 . 371 49 THR HB H 4.81 0.03 . 372 49 THR HG2 H 1.33 0.03 . 373 49 THR CA C 60.25 0.3 . 374 49 THR CB C 70.69 0.3 . 375 49 THR CG2 C 21.89 0.3 . 376 49 THR N N 110.01 0.3 . 377 50 MET H H 8.27 0.03 . 378 50 MET HA H 4.38 0.03 . 379 50 MET HB2 H 2.40 0.03 . 380 50 MET HB3 H 2.23 0.03 . 381 50 MET HG2 H 2.76 0.03 . 382 50 MET HG3 H 2.51 0.03 . 383 50 MET HE H 1.04 0.03 . 384 50 MET CA C 56.09 0.3 . 385 50 MET CG C 31.89 0.3 . 386 50 MET CE C 14.69 0.3 . 387 50 MET N N 121.01 0.3 . 388 51 LYS H H 8.60 0.03 . 389 51 LYS HA H 4.12 0.03 . 390 51 LYS HB2 H 1.90 0.03 . 391 51 LYS HG2 H 2.35 0.03 . 392 51 LYS N N 117.11 0.3 . 393 52 GLU H H 7.95 0.03 . 394 52 GLU HA H 4.17 0.03 . 395 52 GLU HB2 H 3.01 0.03 . 396 52 GLU HB3 H 2.31 0.03 . 397 52 GLU CA C 58.89 0.3 . 398 52 GLU CB C 30.69 0.3 . 399 52 GLU N N 119.91 0.3 . 400 53 VAL H H 8.33 0.03 . 401 53 VAL HA H 3.34 0.03 . 402 53 VAL HB H 2.38 0.03 . 403 53 VAL HG1 H 0.78 0.03 . 404 53 VAL HG2 H 0.76 0.03 . 405 53 VAL CA C 67.40 0.3 . 407 53 VAL CG1 C 21.59 0.3 . 408 53 VAL CG2 C 21.19 0.3 . 409 53 VAL N N 119.01 0.3 . 410 54 LEU H H 8.34 0.03 . 411 54 LEU HA H 3.95 0.03 . 412 54 LEU HB2 H 1.82 0.03 . 413 54 LEU HB3 H 1.75 0.03 . 414 54 LEU HD1 H 0.87 0.03 . 415 54 LEU HD2 H 0.77 0.03 . 416 54 LEU CA C 57.98 0.3 . 417 54 LEU CB C 41.07 0.3 . 418 54 LEU N N 118.61 0.3 . 419 55 PHE H H 8.13 0.03 . 420 55 PHE HA H 4.19 0.03 . 421 55 PHE HB2 H 3.18 0.03 . 422 55 PHE HB3 H 3.14 0.03 . 423 55 PHE HD1 H 6.55 0.03 . 424 55 PHE HE1 H 7.13 0.03 . 425 55 PHE CA C 60.89 0.3 . 426 55 PHE CB C 37.49 0.3 . 427 55 PHE CD1 C 130.69 0.3 . 428 55 PHE CE1 C 131.03 0.3 . 429 55 PHE N N 121.61 0.3 . 430 56 TYR H H 8.58 0.03 . 431 56 TYR HA H 3.95 0.03 . 432 56 TYR HB2 H 2.91 0.03 . 433 56 TYR HB3 H 2.78 0.03 . 434 56 TYR HD1 H 7.13 0.03 . 435 56 TYR HD2 H 7.13 0.03 . 436 56 TYR HE1 H 7.02 0.03 . 437 56 TYR CA C 61.79 0.3 . 438 56 TYR CB C 37.79 0.3 . 439 56 TYR CD1 C 132.29 0.3 . 440 56 TYR CD2 C 132.29 0.3 . 441 56 TYR CE1 C 117.09 0.3 . 442 56 TYR N N 119.41 0.3 . 443 57 LEU H H 8.95 0.03 . 444 57 LEU HA H 3.96 0.03 . 445 57 LEU HB2 H 1.76 0.03 . 446 57 LEU HB3 H 1.66 0.03 . 447 57 LEU HG H 1.72 0.03 . 448 57 LEU HD1 H 0.79 0.03 . 449 57 LEU HD2 H 0.79 0.03 . 450 57 LEU CA C 57.59 0.3 . 451 57 LEU CB C 41.39 0.3 . 452 57 LEU CG C 26.09 0.3 . 453 57 LEU CD1 C 24.50 0.3 . 454 57 LEU CD2 C 24.49 0.3 . 455 57 LEU N N 120.71 0.3 . 456 58 GLY H H 8.22 0.03 . 457 58 GLY HA2 H 3.98 0.03 . 458 58 GLY HA3 H 3.72 0.03 . 459 58 GLY CA C 46.92 0.3 . 460 58 GLY N N 124.71 0.3 . 461 59 GLN H H 7.72 0.03 . 462 59 GLN HA H 4.02 0.03 . 463 59 GLN HB2 H 2.25 0.03 . 464 59 GLN HB3 H 2.18 0.03 . 465 59 GLN HG2 H 2.08 0.03 . 466 59 GLN HG3 H 1.79 0.03 . 467 59 GLN HE21 H 7.15 0.03 . 468 59 GLN HE22 H 6.88 0.03 . 469 59 GLN CA C 59.28 0.3 . 470 59 GLN CB C 27.79 0.3 . 471 59 GLN CG C 32.89 0.3 . 472 59 GLN N N 119.91 0.3 . 473 59 GLN NE2 N 115.30 0.3 . 474 60 TYR H H 8.78 0.03 . 475 60 TYR HA H 3.95 0.03 . 476 60 TYR HB2 H 3.43 0.03 . 477 60 TYR HB3 H 2.91 0.03 . 478 60 TYR HD1 H 6.82 0.03 . 479 60 TYR HE1 H 6.78 0.03 . 480 60 TYR CA C 61.89 0.3 . 481 60 TYR CB C 37.50 0.3 . 482 60 TYR CD1 C 131.39 0.3 . 483 60 TYR CE1 C 117.09 0.3 . 484 60 TYR N N 123.81 0.3 . 485 61 ILE H H 8.49 0.03 . 486 61 ILE HA H 3.30 0.03 . 487 61 ILE HB H 1.88 0.03 . 488 61 ILE HG12 H 1.74 0.03 . 489 61 ILE HG13 H 1.74 0.03 . 490 61 ILE HG2 H 0.75 0.03 . 491 61 ILE HD1 H 0.93 0.03 . 492 61 ILE CA C 64.79 0.3 . 493 61 ILE CB C 38.09 0.3 . 494 61 ILE CG1 C 28.40 0.3 . 495 61 ILE CG2 C 17.39 0.3 . 496 61 ILE CD1 C 13.78 0.3 . 497 61 ILE N N 118.31 0.3 . 498 62 MET H H 7.96 0.03 . 499 62 MET HA H 4.47 0.03 . 500 62 MET HB2 H 2.23 0.03 . 501 62 MET HB3 H 1.93 0.03 . 502 62 MET HG2 H 2.70 0.03 . 503 62 MET HG3 H 2.23 0.03 . 504 62 MET HE H 1.96 0.03 . 505 62 MET CA C 57.98 0.3 . 506 62 MET CB C 31.39 0.3 . 507 62 MET CG C 31.29 0.3 . 508 62 MET CE C 15.69 0.3 . 509 62 MET N N 114.91 0.3 . 510 63 THR H H 8.61 0.03 . 511 63 THR HA H 4.05 0.03 . 512 63 THR HB H 4.19 0.03 . 513 63 THR HG2 H 1.31 0.03 . 514 63 THR CA C 65.77 0.3 . 515 63 THR CB C 69.29 0.3 . 516 63 THR CG2 C 20.59 0.3 . 517 63 THR N N 115.71 0.3 . 518 64 LYS H H 7.89 0.03 . 519 64 LYS HA H 4.08 0.03 . 520 64 LYS HB2 H 1.67 0.03 . 521 64 LYS HB3 H 1.35 0.03 . 522 64 LYS HG2 H 0.97 0.03 . 523 64 LYS HG3 H 0.89 0.03 . 524 64 LYS HD2 H 1.36 0.03 . 525 64 LYS HD3 H 1.24 0.03 . 526 64 LYS HE2 H 2.94 0.03 . 527 64 LYS HE3 H 2.92 0.03 . 528 64 LYS CA C 54.69 0.3 . 529 64 LYS CB C 30.03 0.3 . 530 64 LYS CG C 23.85 0.3 . 531 64 LYS CD C 26.79 0.3 . 532 64 LYS CE C 41.40 0.3 . 533 64 LYS N N 117.71 0.3 . 534 65 ARG H H 7.62 0.03 . 535 65 ARG HA H 3.81 0.03 . 536 65 ARG HB2 H 1.96 0.03 . 537 65 ARG HB3 H 1.96 0.03 . 538 65 ARG HG2 H 1.61 0.03 . 539 65 ARG HG3 H 1.61 0.03 . 540 65 ARG HD2 H 3.29 0.03 . 541 65 ARG HD3 H 3.29 0.03 . 542 65 ARG CA C 56.03 0.3 . 543 65 ARG CB C 31.59 0.3 . 544 65 ARG CG C 27.39 0.3 . 545 65 ARG CD C 42.69 0.3 . 546 65 ARG N N 115.61 0.3 . 547 66 LEU H H 7.68 0.03 . 548 66 LEU HA H 4.45 0.03 . 549 66 LEU HB2 H 1.99 0.03 . 550 66 LEU HB3 H 1.37 0.03 . 551 66 LEU HD1 H 0.81 0.03 . 552 66 LEU HD2 H 0.81 0.03 . 554 66 LEU CB C 41.39 0.3 . 555 66 LEU CD1 C 20.89 0.3 . 556 66 LEU CD2 C 20.59 0.3 . 557 66 LEU N N 114.41 0.3 . 558 67 TYR H H 8.70 0.03 . 559 67 TYR HA H 5.11 0.03 . 560 67 TYR HB2 H 3.07 0.03 . 561 67 TYR HB3 H 2.64 0.03 . 562 67 TYR HD1 H 6.92 0.03 . 563 67 TYR HE1 H 6.82 0.03 . 564 67 TYR CA C 55.05 0.3 . 565 67 TYR CB C 38.49 0.3 . 566 67 TYR CD1 C 132.29 0.3 . 567 67 TYR CE1 C 117.39 0.3 . 568 67 TYR N N 123.81 0.3 . 569 68 ASP H H 8.66 0.03 . 570 68 ASP HA H 4.51 0.03 . 571 68 ASP HB2 H 3.25 0.03 . 572 68 ASP HB3 H 2.42 0.03 . 573 68 ASP CA C 54.08 0.3 . 574 68 ASP CB C 42.09 0.3 . 575 68 ASP N N 122.81 0.3 . 576 69 GLU H H 8.68 0.03 . 577 69 GLU HA H 4.03 0.03 . 578 69 GLU HB2 H 2.09 0.03 . 579 69 GLU HG2 H 2.35 0.03 . 580 69 GLU HG3 H 2.32 0.03 . 581 69 GLU CA C 58.89 0.3 . 582 69 GLU CB C 28.69 0.3 . 583 69 GLU CG C 35.59 0.3 . 584 69 GLU N N 123.41 0.3 . 585 70 LYS H H 8.30 0.03 . 586 70 LYS HA H 4.42 0.03 . 587 70 LYS HB2 H 1.95 0.03 . 588 70 LYS HB3 H 1.95 0.03 . 589 70 LYS HG2 H 1.52 0.03 . 590 70 LYS HG3 H 1.44 0.03 . 591 70 LYS HD2 H 1.72 0.03 . 592 70 LYS HD3 H 1.72 0.03 . 593 70 LYS HE2 H 2.99 0.03 . 594 70 LYS HE3 H 2.99 0.03 . 595 70 LYS CA C 56.68 0.3 . 596 70 LYS CB C 32.30 0.3 . 597 70 LYS CG C 24.17 0.3 . 598 70 LYS CD C 28.39 0.3 . 599 70 LYS CE C 41.39 0.3 . 600 70 LYS N N 115.91 0.3 . 601 71 GLN H H 8.42 0.03 . 602 71 GLN HA H 4.65 0.03 . 603 71 GLN HB2 H 1.89 0.03 . 604 71 GLN HB3 H 1.81 0.03 . 605 71 GLN HG2 H 2.32 0.03 . 606 71 GLN HG3 H 2.19 0.03 . 607 71 GLN HE21 H 7.69 0.03 . 608 71 GLN HE22 H 6.96 0.03 . 609 71 GLN CB C 28.09 0.3 . 610 71 GLN CG C 32.95 0.3 . 611 71 GLN N N 120.51 0.3 . 612 72 GLN H H 8.35 0.03 . 613 72 GLN HA H 4.45 0.03 . 614 72 GLN HB2 H 1.91 0.03 . 615 72 GLN HB3 H 1.81 0.03 . 616 72 GLN HG2 H 2.47 0.03 . 617 72 GLN HG3 H 2.35 0.03 . 618 72 GLN HE21 H 7.47 0.03 . 619 72 GLN CA C 58.30 0.3 . 620 72 GLN CB C 26.79 0.3 . 621 72 GLN CG C 33.29 0.3 . 622 72 GLN N N 118.41 0.3 . 623 73 HIS H H 7.83 0.03 . 624 73 HIS HA H 4.60 0.03 . 625 73 HIS HB2 H 3.25 0.03 . 626 73 HIS HB3 H 2.98 0.03 . 627 73 HIS HD1 H 7.11 0.03 . 628 73 HIS HE1 H 5.62 0.03 . 629 73 HIS CA C 55.39 0.3 . 631 73 HIS N N 112.01 0.3 . 632 74 ILE H H 7.77 0.03 . 633 74 ILE HA H 4.13 0.03 . 634 74 ILE HB H 1.78 0.03 . 635 74 ILE HG12 H 0.81 0.03 . 636 74 ILE HG13 H 0.81 0.03 . 637 74 ILE HG2 H 0.27 0.03 . 638 74 ILE HD1 H 0.62 0.03 . 641 74 ILE CG1 C 25.80 0.3 . 642 74 ILE CG2 C 15.69 0.3 . 643 74 ILE CD1 C 10.21 0.3 . 644 74 ILE N N 122.01 0.3 . 645 75 VAL H H 8.42 0.03 . 646 75 VAL HA H 3.83 0.03 . 647 75 VAL HB H 0.37 0.03 . 648 75 VAL HG1 H 0.35 0.03 . 649 75 VAL HG2 H 0.42 0.03 . 651 75 VAL CB C 31.59 0.3 . 652 75 VAL CG1 C 21.58 0.3 . 653 75 VAL CG2 C 21.90 0.3 . 654 75 VAL N N 125.54 0.3 . 655 76 TYR H H 8.40 0.03 . 656 76 TYR HA H 4.90 0.03 . 657 76 TYR HB2 H 3.22 0.03 . 658 76 TYR HB3 H 2.86 0.03 . 659 76 TYR HD1 H 7.11 0.03 . 660 76 TYR HE1 H 6.78 0.03 . 662 76 TYR CB C 38.15 0.3 . 663 76 TYR CD1 C 132.09 0.3 . 664 76 TYR CE1 C 117.39 0.3 . 665 76 TYR N N 125.01 0.3 . 666 77 CYS H H 8.47 0.03 . 667 77 CYS HA H 4.91 0.03 . 668 77 CYS HB2 H 3.23 0.03 . 669 77 CYS CA C 56.29 0.3 . 670 77 CYS CB C 43.34 0.3 . 671 77 CYS N N 116.71 0.3 . 672 78 SER H H 7.78 0.03 . 673 78 SER HA H 4.31 0.03 . 674 78 SER HB2 H 4.05 0.03 . 675 78 SER HB3 H 3.95 0.03 . 676 78 SER CA C 59.29 0.3 . 677 78 SER N N 116.11 0.3 . 678 79 ASN H H 8.82 0.03 . 679 79 ASN HA H 4.79 0.03 . 680 79 ASN HB2 H 3.00 0.03 . 681 79 ASN HB3 H 2.81 0.03 . 682 79 ASN N N 117.71 0.3 . 683 80 ASP H H 7.73 0.03 . 684 80 ASP HA H 4.77 0.03 . 685 80 ASP HB2 H 2.45 0.03 . 686 80 ASP HB3 H 2.45 0.03 . 687 80 ASP CB C 46.59 0.3 . 688 80 ASP N N 117.91 0.3 . 689 81 LEU H H 7.90 0.03 . 690 81 LEU HA H 4.23 0.03 . 691 81 LEU HB2 H 1.72 0.03 . 692 81 LEU HB3 H 1.50 0.03 . 693 81 LEU HD1 H 0.85 0.03 . 694 81 LEU HD2 H 0.97 0.03 . 695 81 LEU CB C 41.39 0.3 . 696 81 LEU CD1 C 22.89 0.3 . 697 81 LEU CD2 C 22.89 0.3 . 698 81 LEU N N 120.31 0.3 . 699 82 LEU H H 9.90 0.03 . 700 82 LEU HA H 3.62 0.03 . 701 82 LEU HB2 H 1.62 0.03 . 702 82 LEU HB3 H 1.43 0.03 . 703 82 LEU HG H 1.42 0.03 . 704 82 LEU HD1 H 0.74 0.03 . 705 82 LEU HD2 H 0.07 0.03 . 706 82 LEU CA C 57.65 0.3 . 708 82 LEU CG C 26.09 0.3 . 709 82 LEU CD1 C 25.19 0.3 . 710 82 LEU CD2 C 21.99 0.3 . 711 82 LEU N N 117.91 0.3 . 712 83 GLY H H 7.80 0.03 . 713 83 GLY HA2 H 4.19 0.03 . 714 83 GLY HA3 H 4.17 0.03 . 715 83 GLY CA C 47.24 0.3 . 716 83 GLY N N 125.41 0.3 . 717 84 ASP H H 7.56 0.03 . 718 84 ASP HA H 4.45 0.03 . 719 84 ASP HB2 H 2.93 0.03 . 720 84 ASP HB3 H 2.68 0.03 . 721 84 ASP CA C 56.35 0.3 . 722 84 ASP CB C 39.12 0.3 . 724 85 LEU H H 8.15 0.03 . 725 85 LEU HA H 4.08 0.03 . 726 85 LEU HB2 H 1.58 0.03 . 727 85 LEU HB3 H 1.40 0.03 . 728 85 LEU HG H 1.63 0.03 . 729 85 LEU HD1 H 0.63 0.03 . 730 85 LEU HD2 H 0.59 0.03 . 731 85 LEU CA C 56.29 0.3 . 732 85 LEU CB C 40.79 0.3 . 733 85 LEU CG C 25.79 0.3 . 734 85 LEU CD1 C 23.79 0.3 . 735 85 LEU CD2 C 25.15 0.3 . 736 85 LEU N N 118.41 0.3 . 737 86 PHE H H 8.52 0.03 . 738 86 PHE HA H 4.12 0.03 . 739 86 PHE HB2 H 3.18 0.03 . 740 86 PHE HD1 H 7.04 0.03 . 741 86 PHE HE1 H 6.52 0.03 . 742 86 PHE HZ H 6.66 0.03 . 743 86 PHE CB C 38.39 0.3 . 744 86 PHE CD1 C 131.09 0.3 . 745 86 PHE CE1 C 129.08 0.3 . 746 86 PHE CZ C 126.79 0.3 . 747 86 PHE N N 116.51 0.3 . 748 87 GLY H H 8.35 0.03 . 749 87 GLY HA2 H 4.03 0.03 . 750 87 GLY HA3 H 4.01 0.03 . 751 87 GLY CA C 45.89 0.3 . 752 87 GLY N N 127.21 0.3 . 753 88 VAL H H 7.13 0.03 . 754 88 VAL HA H 5.05 0.03 . 755 88 VAL HB H 2.45 0.03 . 756 88 VAL HG1 H 1.07 0.03 . 757 88 VAL HG2 H 0.81 0.03 . 758 88 VAL CA C 56.35 0.3 . 759 88 VAL CB C 33.89 0.3 . 760 88 VAL CG1 C 22.23 0.3 . 761 88 VAL CG2 C 18.03 0.3 . 762 88 VAL N N 127.21 0.3 . 763 89 PRO HA H 4.50 0.03 . 764 89 PRO HB2 H 2.10 0.03 . 765 89 PRO HB3 H 2.06 0.03 . 766 89 PRO HG2 H 2.20 0.03 . 767 89 PRO HG3 H 2.20 0.03 . 768 89 PRO HD2 H 4.05 0.03 . 769 89 PRO HD3 H 3.85 0.03 . 770 89 PRO CA C 62.53 0.3 . 771 89 PRO CB C 31.59 0.3 . 772 89 PRO CG C 26.09 0.3 . 773 89 PRO CD C 49.49 0.3 . 774 90 SER H H 7.26 0.03 . 775 90 SER HA H 5.52 0.03 . 776 90 SER HB2 H 3.97 0.03 . 777 90 SER HB3 H 3.67 0.03 . 778 90 SER CA C 56.35 0.3 . 779 90 SER CB C 64.09 0.3 . 780 90 SER N N 110.71 0.3 . 781 91 PHE H H 8.24 0.03 . 782 91 PHE HA H 4.84 0.03 . 783 91 PHE HB2 H 3.26 0.03 . 784 91 PHE HB3 H 3.10 0.03 . 785 91 PHE HD1 H 6.91 0.03 . 786 91 PHE HE1 H 7.04 0.03 . 787 91 PHE HZ H 7.04 0.03 . 788 91 PHE CA C 56.35 0.3 . 789 91 PHE CB C 38.79 0.3 . 790 91 PHE CD1 C 131.69 0.3 . 791 91 PHE CE1 C 129.09 0.3 . 792 91 PHE N N 114.01 0.3 . 793 92 SER H H 8.79 0.03 . 794 92 SER HA H 5.62 0.03 . 795 92 SER HB2 H 3.95 0.03 . 796 92 SER HB3 H 3.82 0.03 . 797 92 SER CA C 53.39 0.3 . 798 92 SER CB C 63.50 0.3 . 799 92 SER N N 111.91 0.3 . 800 93 VAL H H 9.52 0.03 . 801 93 VAL HA H 4.31 0.03 . 802 93 VAL HB H 2.50 0.03 . 803 93 VAL HG1 H 1.15 0.03 . 804 93 VAL HG2 H 1.11 0.03 . 805 93 VAL CA C 63.18 0.3 . 806 93 VAL CB C 30.29 0.3 . 807 93 VAL CG1 C 18.89 0.3 . 808 93 VAL CG2 C 21.25 0.3 . 809 93 VAL N N 122.69 0.3 . 810 94 LYS H H 8.04 0.03 . 811 94 LYS HA H 4.20 0.03 . 812 94 LYS HB2 H 1.93 0.03 . 813 94 LYS HB3 H 1.55 0.03 . 814 94 LYS HG2 H 1.33 0.03 . 815 94 LYS HG3 H 1.29 0.03 . 816 94 LYS HD2 H 1.47 0.03 . 817 94 LYS HD3 H 1.35 0.03 . 818 94 LYS HE2 H 2.56 0.03 . 819 94 LYS HE3 H 2.50 0.03 . 820 94 LYS CA C 56.03 0.3 . 821 94 LYS CB C 31.59 0.3 . 822 94 LYS CG C 24.19 0.3 . 823 94 LYS CD C 28.09 0.3 . 824 94 LYS CE C 41.07 0.3 . 825 94 LYS N N 115.81 0.3 . 826 95 GLU H H 7.40 0.03 . 827 95 GLU HA H 4.56 0.03 . 828 95 GLU HB2 H 2.36 0.03 . 829 95 GLU HG2 H 2.37 0.03 . 830 95 GLU HG3 H 2.18 0.03 . 831 95 GLU CA C 55.05 0.3 . 832 95 GLU CB C 33.59 0.3 . 833 95 GLU CG C 35.49 0.3 . 834 95 GLU N N 119.31 0.3 . 835 96 HIS H H 7.60 0.03 . 836 96 HIS HA H 4.16 0.03 . 837 96 HIS HB2 H 2.98 0.03 . 838 96 HIS HB3 H 2.98 0.03 . 839 96 HIS HD1 H 7.05 0.03 . 840 96 HIS CA C 59.59 0.3 . 841 96 HIS CB C 31.00 0.3 . 842 96 HIS N N 119.91 0.3 . 843 97 ARG H H 8.91 0.03 . 844 97 ARG HA H 3.97 0.03 . 845 97 ARG HB2 H 1.90 0.03 . 846 97 ARG HD2 H 3.30 0.03 . 847 97 ARG HD3 H 3.16 0.03 . 850 97 ARG CD C 41.39 0.3 . 851 97 ARG N N 117.91 0.3 . 852 98 LYS H H 7.79 0.03 . 853 98 LYS HA H 4.06 0.03 . 854 98 LYS HB2 H 2.02 0.03 . 855 98 LYS HB3 H 1.93 0.03 . 856 98 LYS HG2 H 1.57 0.03 . 857 98 LYS HG3 H 1.41 0.03 . 858 98 LYS HD2 H 1.76 0.03 . 859 98 LYS HD3 H 1.76 0.03 . 860 98 LYS HE2 H 3.02 0.03 . 861 98 LYS HE3 H 2.99 0.03 . 862 98 LYS CA C 58.89 0.3 . 863 98 LYS CB C 31.97 0.3 . 864 98 LYS CG C 24.49 0.3 . 865 98 LYS CD C 29.05 0.3 . 866 98 LYS CE C 41.39 0.3 . 867 98 LYS N N 120.11 0.3 . 868 99 ILE H H 7.97 0.03 . 869 99 ILE HA H 3.21 0.03 . 870 99 ILE HB H 1.93 0.03 . 871 99 ILE HG12 H 1.71 0.03 . 872 99 ILE HG13 H 1.71 0.03 . 873 99 ILE HG2 H 0.73 0.03 . 874 99 ILE HD1 H 0.97 0.03 . 875 99 ILE CA C 64.19 0.3 . 876 99 ILE CB C 36.79 0.3 . 877 99 ILE CG1 C 28.39 0.3 . 878 99 ILE CG2 C 17.39 0.3 . 879 99 ILE CD1 C 13.39 0.3 . 880 99 ILE N N 118.31 0.3 . 881 100 TYR H H 8.68 0.03 . 882 100 TYR HA H 3.58 0.03 . 883 100 TYR HB2 H 3.22 0.03 . 884 100 TYR HB3 H 2.84 0.03 . 885 100 TYR HD1 H 7.05 0.03 . 886 100 TYR HE1 H 6.53 0.03 . 889 100 TYR CD1 C 131.29 0.3 . 890 100 TYR CE1 C 117.69 0.3 . 892 101 THR H H 8.21 0.03 . 893 101 THR HA H 3.92 0.03 . 894 101 THR HB H 4.33 0.03 . 895 101 THR HG2 H 1.24 0.03 . 898 101 THR CG2 C 20.59 0.3 . 900 102 MET H H 7.63 0.03 . 901 102 MET HG2 H 2.63 0.03 . 902 102 MET HG3 H 2.12 0.03 . 903 102 MET HE H 1.23 0.03 . 904 102 MET CG C 30.69 0.3 . 905 102 MET CE C 14.79 0.3 . 906 102 MET N N 119.31 0.3 . 907 103 ILE H H 8.27 0.03 . 908 103 ILE HA H 3.41 0.03 . 909 103 ILE HB H 1.70 0.03 . 910 103 ILE HG12 H 0.71 0.03 . 911 103 ILE HG13 H 0.71 0.03 . 912 103 ILE HG2 H 0.60 0.03 . 913 103 ILE HD1 H 0.58 0.03 . 914 103 ILE CA C 64.79 0.3 . 915 103 ILE CB C 36.49 0.3 . 916 103 ILE CG1 C 28.39 0.3 . 917 103 ILE CG2 C 17.39 0.3 . 918 103 ILE CD1 C 13.49 0.3 . 919 103 ILE N N 119.81 0.3 . 920 104 TYR H H 8.93 0.03 . 921 104 TYR HA H 4.11 0.03 . 922 104 TYR HB2 H 3.08 0.03 . 923 104 TYR HB3 H 3.08 0.03 . 924 104 TYR HD1 H 7.08 0.03 . 925 104 TYR HE1 H 6.77 0.03 . 926 104 TYR CA C 60.19 0.3 . 927 104 TYR CB C 37.09 0.3 . 928 104 TYR CD1 C 132.01 0.3 . 929 104 TYR CE1 C 117.39 0.3 . 930 104 TYR N N 119.21 0.3 . 931 105 ARG H H 8.48 0.03 . 932 107 LEU H H 8.50 0.03 . 933 107 LEU HA H 4.24 0.03 . 934 107 LEU HB2 H 1.74 0.03 . 935 107 LEU HB3 H 1.55 0.03 . 936 107 LEU HD1 H 0.96 0.03 . 937 107 LEU HD2 H 0.88 0.03 . 939 107 LEU CD1 C 23.79 0.3 . 940 107 LEU CD2 C 23.19 0.3 . 942 108 VAL H H 8.77 0.03 . 943 108 VAL HA H 4.23 0.03 . 944 108 VAL HB H 2.13 0.03 . 945 108 VAL HG1 H 0.99 0.03 . 946 108 VAL HG2 H 0.96 0.03 . 949 108 VAL CG1 C 20.93 0.3 . 950 108 VAL CG2 C 24.17 0.3 . 952 109 VAL H H 8.80 0.03 . 953 109 VAL HA H 4.15 0.03 . 954 109 VAL HB H 2.07 0.03 . 955 109 VAL HG1 H 0.96 0.03 . 956 109 VAL HG2 H 0.87 0.03 . 959 109 VAL CG1 C 20.28 0.3 . 960 109 VAL CG2 C 22.23 0.3 . 962 110 VAL H H 8.45 0.03 . 963 110 VAL HA H 4.15 0.03 . 964 110 VAL HB H 2.03 0.03 . 965 110 VAL HG1 H 0.98 0.03 . 966 110 VAL HG2 H 0.95 0.03 . 967 110 VAL CA C 62.19 0.3 . 968 110 VAL CB C 31.69 0.3 . 969 110 VAL CG1 C 20.59 0.3 . 970 110 VAL CG2 C 20.93 0.3 . 971 110 VAL N N 126.41 0.3 . 972 111 ASN HA H 4.78 0.03 . 973 111 ASN HB2 H 2.92 0.03 . 974 111 ASN HB3 H 2.82 0.03 . 978 115 SER H H 8.48 0.03 . 979 115 SER HA H 4.50 0.03 . 980 115 SER HB2 H 3.92 0.03 . 981 115 SER HB3 H 3.92 0.03 . 985 117 ASP H H 8.45 0.03 . 986 117 ASP HA H 4.65 0.03 . 987 117 ASP HB2 H 2.75 0.03 . 988 117 ASP HB3 H 2.75 0.03 . 992 118 SER H H 7.93 0.03 . 993 118 SER HA H 4.31 0.03 . 994 118 SER HB2 H 3.92 0.03 . 995 118 SER HB3 H 3.92 0.03 . stop_ save_