data_4327 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N Resonance Assignment and Secondary Structure of the N-terminal Inhibitory Domain of Human Tissue Inhibitor of Metalloproteinases-1 ; _BMRB_accession_number 4327 _BMRB_flat_file_name bmr4327.str _Entry_type original _Submission_date 1999-03-25 _Accession_date 1999-03-29 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Bin . . 2 Arumugam S. . . 3 Huang Wen . . 4 Brew Keith . . 5 'Van Doren' Steven R . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 715 "13C chemical shifts" 539 "15N chemical shifts" 122 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 1999-10-26 original author . stop_ _Original_release_date 1999-10-26 save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Wu, B., Arumugam, S., Huang, W., Brew, K., and Van Doren, S.R., "1H, 13C and 15N Resonance Assignment and Secondary Structure of the N-terminal Inhibitory Domain of Human Tissue Inhibitor of Metalloproteinases-1," J. Biomol. NMR 14, 289-290 (1999). ; _Citation_title ; 1H, 13C and 15N Resonance Assignment and Secondary Structure of the N-terminal Inhibitory Domain of Human Tissue Inhibitor of Metalloproteinases-1 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 99410895 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Wu Bin . . 2 Arumugam S. . . 3 Huang Wen . . 4 Brew Keith . . 5 'Van Doren' Steven R . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_name_full 'Journal of Biomolecular NMR' _Journal_volume 14 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 289 _Page_last 290 _Year 1999 _Details . loop_ _Keyword 'NMR assignments' 'secondary structure' TIMP-1 'tissue inhibitor of matrix metalloproteinases' stop_ save_ ################################## # Molecular system description # ################################## save_system_N-TIMP-1 _Saveframe_category molecular_system _Mol_system_name 'N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1' _Abbreviation_common N-TIMP-1 _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label N-TIMP-1 $N-TIMP-1 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'fully oxidized' loop_ _Biological_function ; N-TIMP-1 inhibits matrix metalloproteinases-1,-2, & -3 with Ki values less than 2.0 nM. ; stop_ _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_N-TIMP-1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'N-terminal inhibitory domain of human tissue inhibitor of metalloproteinases-1' _Abbreviation_common N-TIMP-1 _Molecular_mass 14236 _Mol_thiol_state . _Details ; The full human TIMP-1 sequence was reported by Docherty, A.J.P., Lyons, A., Smith, B.J., Wright, E.M., Stephens, P.E., Harris, T.J.R., Murphy, G. and Reynolds, J.J. (1985) "Sequence of human tissue inhibitor of metalloproteinases and its identity to erythroid protentiating activity" Nature, 318, 65-69 ; ############################## # Polymer residue sequence # ############################## _Residue_count 126 _Mol_residue_sequence ; CTCVPPHPQTAFCNSDLVIR AKFVGTPEVNQTTLYQRYEI KMTKMYKGFQALGDAADIRF VYTPAMESVCGYFHRSHNRS EEFLIAGKLQDGLLHITTCS FVAPWNSLSLAQRRGFTKTY TVGCEE ; loop_ _Residue_seq_code _Residue_label 1 CYS 2 THR 3 CYS 4 VAL 5 PRO 6 PRO 7 HIS 8 PRO 9 GLN 10 THR 11 ALA 12 PHE 13 CYS 14 ASN 15 SER 16 ASP 17 LEU 18 VAL 19 ILE 20 ARG 21 ALA 22 LYS 23 PHE 24 VAL 25 GLY 26 THR 27 PRO 28 GLU 29 VAL 30 ASN 31 GLN 32 THR 33 THR 34 LEU 35 TYR 36 GLN 37 ARG 38 TYR 39 GLU 40 ILE 41 LYS 42 MET 43 THR 44 LYS 45 MET 46 TYR 47 LYS 48 GLY 49 PHE 50 GLN 51 ALA 52 LEU 53 GLY 54 ASP 55 ALA 56 ALA 57 ASP 58 ILE 59 ARG 60 PHE 61 VAL 62 TYR 63 THR 64 PRO 65 ALA 66 MET 67 GLU 68 SER 69 VAL 70 CYS 71 GLY 72 TYR 73 PHE 74 HIS 75 ARG 76 SER 77 HIS 78 ASN 79 ARG 80 SER 81 GLU 82 GLU 83 PHE 84 LEU 85 ILE 86 ALA 87 GLY 88 LYS 89 LEU 90 GLN 91 ASP 92 GLY 93 LEU 94 LEU 95 HIS 96 ILE 97 THR 98 THR 99 CYS 100 SER 101 PHE 102 VAL 103 ALA 104 PRO 105 TRP 106 ASN 107 SER 108 LEU 109 SER 110 LEU 111 ALA 112 GLN 113 ARG 114 ARG 115 GLY 116 PHE 117 THR 118 LYS 119 THR 120 TYR 121 THR 122 VAL 123 GLY 124 CYS 125 GLU 126 GLU stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-02 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value PDB 1D2B "The Mmp-Inhibitory, N-Terminal Domain Of Human Tissue Inhibitor Of Metalloproteinases-1 (N-Timp-1), Solution Nmr, 29 Structures" 100.00 126 100.00 100.00 1.15e-89 PDB 1OO9 "Orientation In Solution Of Mmp-3 Catalytic Domain And N- Timp-1 From Residual Dipolar Couplings" 100.00 126 100.00 100.00 1.15e-89 PDB 1UEA "Mmp-3TIMP-1 Complex" 100.00 184 98.41 98.41 2.83e-86 PDB 2J0T "Crystal Structure Of The Catalytic Domain Of Mmp-1 In Complex With The Inhibitory Domain Of Timp-1" 100.00 126 100.00 100.00 1.15e-89 PDB 3MA2 "Complex Membrane Type-1 Matrix Metalloproteinase (mt1-mmp) With Tissue Inhibitor Of Metalloproteinase-1 (timp-1)" 99.21 125 97.60 97.60 3.38e-86 PDB 3V96 "Complex Of Matrix Metalloproteinase-10 Catalytic Domain (Mmp-10cd) With Tissue Inhibitor Of Metalloproteinases-1 (Timp-1)" 100.00 184 99.21 99.21 3.23e-87 DBJ BAA01913 "tissue inhibitor of metalloproteinases [Homo sapiens]" 85.71 166 99.07 99.07 6.54e-72 DBJ BAG34878 "unnamed protein product [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 DBJ BAG52016 "unnamed protein product [Homo sapiens]" 100.00 207 100.00 100.00 2.92e-88 EMBL CAA26443 "unnamed protein product [Homo sapiens]" 100.00 207 100.00 100.00 2.83e-88 EMBL CAA26902 "unnamed protein product [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 EMBL CAG28566 "TIMP1 [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 EMBL CAG46779 "TIMP1 [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 EMBL CAH90650 "hypothetical protein [Pongo abelii]" 100.00 207 100.00 100.00 2.25e-88 GB AAA52436 "prefibroblast collagenase inhibitor [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 GB AAA63234 "collagenase inhibitor [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 GB AAA99943 "metalloprotease-1 tissue inhibitor [Papio cynocephalus]" 100.00 207 100.00 100.00 2.80e-88 GB AAD14009 "metalloproteinase inhibitor [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 GB AAH00866 "TIMP metallopeptidase inhibitor 1 [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 PIR JC4303 "matrix metalloproteinase-1 tissue inhibitor - baboon" 100.00 207 100.00 100.00 2.80e-88 PRF 1107278A "erythroid potentiating activity" 100.00 207 100.00 100.00 2.25e-88 PRF 1308125A "metalloproteinase inhibitor" 100.00 207 100.00 100.00 2.25e-88 REF NP_001028111 "metalloproteinase inhibitor 1 precursor [Macaca mulatta]" 100.00 207 99.21 99.21 8.13e-87 REF NP_001125351 "metalloproteinase inhibitor 1 precursor [Pongo abelii]" 100.00 207 100.00 100.00 2.25e-88 REF NP_003245 "metalloproteinase inhibitor 1 precursor [Homo sapiens]" 100.00 207 100.00 100.00 2.25e-88 REF XP_003917687 "PREDICTED: metalloproteinase inhibitor 1 [Papio anubis]" 100.00 207 100.00 100.00 2.80e-88 REF XP_005593482 "PREDICTED: metalloproteinase inhibitor 1 [Macaca fascicularis]" 100.00 207 99.21 99.21 8.13e-87 SP P01033 "RecName: Full=Metalloproteinase inhibitor 1; AltName: Full=Erythroid-potentiating activity; Short=EPA; AltName: Full=Fibroblast" 100.00 207 100.00 100.00 2.25e-88 SP P49061 "RecName: Full=Metalloproteinase inhibitor 1; AltName: Full=Tissue inhibitor of metalloproteinases 1; Short=TIMP-1; Flags: Precu" 100.00 207 100.00 100.00 2.80e-88 SP Q5RC60 "RecName: Full=Metalloproteinase inhibitor 1; AltName: Full=Tissue inhibitor of metalloproteinases 1; Short=TIMP-1; Flags: Precu" 100.00 207 100.00 100.00 2.25e-88 SP Q95KL9 "RecName: Full=Metalloproteinase inhibitor 1; AltName: Full=Tissue inhibitor of metalloproteinases 1; Short=TIMP-1; Flags: Precu" 100.00 207 99.21 99.21 8.13e-87 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Details $N-TIMP-1 human 9606 Eukaryota Metazoa Homo sapiens ; Full length TIMP-1 is found in the extracellular matrix of many human tissues and in body fluids. ; 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 $N-TIMP-1 'recombinant technology' 'E. coli' Escherichia coli . pET3a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_15N-labeled_N-TIMP-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $N-TIMP-1 . mM 0.5 0.6 [U-15N] 'sodium acetate d3' 20 mM . . . NaCl 150 mM . . . NaN3 1 mM . . . D2O 7 % . . . H2O 93 % . . . stop_ save_ save_13C_15N-labeled_N-TIMP-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $N-TIMP-1 . mM 0.9 1.0 '[U-13C; U-15N]' 'sodium acetate d3' 20 mM . . . NaCl 150 mM . . . NaN3 1 mM . . . D2O 7 % . . . H2O 93 % . . . stop_ save_ save_16%_13C-labeled_N-TIMP-1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Concentration_min_value _Concentration_max_value _Isotopic_labeling $N-TIMP-1 . mM 0.4 0.5 '[U-16% 13C]' 'sodium acetate d3' 20 mM . . . NaCl 150 mM . . . NaN3 1 mM . . . D2O 7 % . . . H2O 93 % . . . stop_ save_ ############################ # Computer software used # ############################ save_SYBYL_TRIAD _Saveframe_category software _Name 'SYBYL TRIAD' _Version '6.2 or 6.3' loop_ _Task 'process and interpret NMR spectra' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '15N HSQC' _Sample_label . save_ save_HNCA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label . save_ save_(HA)CA(CO)NH_3 _Saveframe_category NMR_applied_experiment _Experiment_name (HA)CA(CO)NH _Sample_label . save_ save_HN(CA)HA_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)HA _Sample_label . save_ save_HN(CACO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CACO)NH _Sample_label . save_ save_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label . save_ save_CBCA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label . save_ save_CCA(CO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name CCA(CO)NH _Sample_label . save_ save_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HCCH-TOCSY _Sample_label . save_ save_15N_NOESY-HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name '15N NOESY-HSQC' _Sample_label . save_ save_time-shared_NOESY-(13C,15N)-HSQC_11 _Saveframe_category NMR_applied_experiment _Experiment_name 'time-shared NOESY-(13C,15N)-HSQC' _Sample_label . save_ save_13C_HSMQC-NOESY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSMQC-NOESY' _Sample_label . save_ save_13C_HSQC_13 _Saveframe_category NMR_applied_experiment _Experiment_name '13C HSQC' _Sample_label . save_ save_Nalorac_8_mm_triple_resonance_probe_with_shieded_14 _Saveframe_category NMR_applied_experiment _Experiment_name 'Nalorac 8 mm triple resonance probe with shieded' _Sample_label . save_ save_z-gradient_coil_15 _Saveframe_category NMR_applied_experiment _Experiment_name 'z-gradient coil' _Sample_label . save_ ####################### # Sample conditions # ####################### save_standard_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.171 0.02 . pH 6.0 0.1 na temperature 293 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference _Details . 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 _Correction_value_citation_label DSS C 13 'methyl protons' ppm 0.0 . indirect . . . 0.251449530 $entry_citation DSS H 1 'methyl protons' ppm 0.0 internal direct . . . 1.000000000 $entry_citation DSS N 15 'methyl protons' ppm 0.0 . indirect . . . 0.101329118 $entry_citation stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 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) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_human_N-TIMP-1_free _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $15N-labeled_N-TIMP-1 $13C_15N-labeled_N-TIMP-1 $16%_13C-labeled_N-TIMP-1 stop_ _Sample_conditions_label $standard_conditions _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name N-TIMP-1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 . 1 CYS HB2 H 3.02 0.03 2 2 . 1 CYS HB3 H 3.34 0.03 2 3 . 2 THR H H 6.97 0.03 1 4 . 2 THR HA H 4.61 0.03 1 5 . 2 THR HB H 4.45 0.03 1 6 . 2 THR HG2 H 1.19 0.03 1 7 . 2 THR C C 173.84 0.1 1 8 . 2 THR CA C 61.23 0.1 1 9 . 2 THR CB C 69.47 0.1 1 10 . 2 THR CG2 C 21.36 0.1 1 11 . 3 CYS H H 7.82 0.03 1 12 . 3 CYS HA H 4.89 0.03 1 13 . 3 CYS HB2 H 3.07 0.03 2 14 . 3 CYS HB3 H 3.44 0.03 2 15 . 3 CYS CA C 54.58 0.1 1 16 . 3 CYS CB C 41.47 0.1 1 17 . 3 CYS N N 120.25 0.01 1 18 . 4 VAL H H 8.36 0.03 1 19 . 4 VAL HA H 4.21 0.03 1 20 . 4 VAL HG1 H 1.05 0.03 1 21 . 4 VAL HG2 H 1.04 0.03 1 22 . 4 VAL CA C 64.77 0.1 1 23 . 4 VAL CG1 C 21.47 0.1 1 24 . 4 VAL CG2 C 22.04 0.1 1 25 . 6 PRO HA H 4.71 0.03 1 26 . 6 PRO HB2 H 2.02 0.03 2 27 . 6 PRO HB3 H 2.35 0.03 2 28 . 6 PRO HG2 H 1.94 0.03 2 29 . 6 PRO HG3 H 2.17 0.03 2 30 . 6 PRO HD2 H 3.51 0.03 2 31 . 6 PRO HD3 H 4.05 0.03 2 32 . 6 PRO C C 175.87 0.1 1 33 . 6 PRO CA C 61.2 0.1 1 34 . 6 PRO CB C 31.82 0.1 1 35 . 6 PRO CG C 26.65 0.1 1 36 . 6 PRO CD C 49.94 0.1 1 37 . 7 HIS H H 8.46 0.03 1 38 . 7 HIS HA H 4.68 0.03 1 39 . 7 HIS HB2 H 3.13 0.03 1 40 . 7 HIS HB3 H 3.13 0.03 1 41 . 7 HIS HD2 H 7.22 0.03 1 42 . 7 HIS HE1 H 6.83 0.03 1 43 . 7 HIS CA C 54.92 0.1 1 44 . 7 HIS CB C 29.94 0.1 1 45 . 7 HIS CD2 C 118.62 0.1 1 46 . 7 HIS CE1 C 136.53 0.1 1 47 . 7 HIS N N 120.31 0.01 1 48 . 8 PRO HA H 3.38 0.03 1 49 . 8 PRO HB2 H 1.48 0.03 2 50 . 8 PRO HB3 H 1.75 0.03 2 51 . 8 PRO HG2 H 1.68 0.03 2 52 . 8 PRO HG3 H 1.84 0.03 2 53 . 8 PRO HD2 H 3.05 0.03 2 54 . 8 PRO HD3 H 3.56 0.03 2 55 . 8 PRO C C 176.24 0.1 1 56 . 8 PRO CA C 65.7 0.1 1 57 . 8 PRO CB C 30.93 0.1 1 58 . 8 PRO CG C 26.88 0.1 1 59 . 8 PRO CD C 49.47 0.1 1 60 . 9 GLN H H 9.08 0.03 1 61 . 9 GLN HB2 H 1.47 0.03 2 62 . 9 GLN HB3 H 1.79 0.03 2 63 . 9 GLN HG2 H 2.07 0.03 1 64 . 9 GLN HG3 H 2.07 0.03 1 65 . 9 GLN C C 177.83 0.1 1 66 . 9 GLN CA C 58.62 0.1 1 67 . 9 GLN CB C 28.05 0.1 1 68 . 9 GLN CG C 33.93 0.1 1 69 . 9 GLN N N 118.76 0.01 1 70 . 10 THR H H 6.86 0.03 1 71 . 10 THR HA H 3.87 0.03 1 72 . 10 THR HB H 4.23 0.03 1 73 . 10 THR HG2 H 1.23 0.03 1 74 . 10 THR C C 175.98 0.1 1 75 . 10 THR CA C 65.39 0.1 1 76 . 10 THR CB C 68.29 0.1 1 77 . 10 THR CG2 C 22.21 0.1 1 78 . 10 THR N N 117.03 0.01 1 79 . 11 ALA H H 8.53 0.03 1 80 . 11 ALA HA H 4.11 0.03 1 81 . 11 ALA HB H 1.5 0.03 1 82 . 11 ALA C C 180.17 0.1 1 83 . 11 ALA CA C 54.31 0.1 1 84 . 11 ALA CB C 18.45 0.1 1 85 . 11 ALA N N 123.69 0.01 1 86 . 12 PHE H H 8.39 0.03 1 87 . 12 PHE HA H 3.86 0.03 1 88 . 12 PHE HB2 H 3 0.03 2 89 . 12 PHE HB3 H 3.2 0.03 2 90 . 12 PHE HD1 H 7.27 0.03 1 91 . 12 PHE HD2 H 7.27 0.03 1 92 . 12 PHE HE1 H 7.44 0.03 1 93 . 12 PHE HE2 H 7.44 0.03 1 94 . 12 PHE C C 176.54 0.1 1 95 . 12 PHE CA C 61.99 0.1 1 96 . 12 PHE CB C 39.4 0.1 1 97 . 12 PHE CD1 C 131.29 0.1 1 98 . 12 PHE CD2 C 131.29 0.1 1 99 . 12 PHE CE1 C 131.25 0.1 1 100 . 12 PHE CE2 C 131.25 0.1 1 101 . 12 PHE N N 119.32 0.01 1 102 . 13 CYS H H 7.89 0.03 1 103 . 13 CYS HA H 4.46 0.03 1 104 . 13 CYS HB2 H 2.9 0.03 2 105 . 13 CYS HB3 H 3.39 0.03 2 106 . 13 CYS C C 176.02 0.1 1 107 . 13 CYS CA C 56.33 0.1 1 108 . 13 CYS CB C 36.54 0.1 1 109 . 13 CYS N N 114.84 0.01 1 110 . 14 ASN H H 8.26 0.03 1 111 . 14 ASN HA H 4.69 0.03 1 112 . 14 ASN HB2 H 2.78 0.03 2 113 . 14 ASN HB3 H 2.88 0.03 2 114 . 14 ASN C C 175.51 0.1 1 115 . 14 ASN CA C 53.42 0.1 1 116 . 14 ASN CB C 38.69 0.1 1 117 . 14 ASN N N 115.91 0.01 1 118 . 15 SER H H 7.18 0.03 1 119 . 15 SER HA H 4.35 0.03 1 120 . 15 SER HB2 H 3.47 0.03 2 121 . 15 SER HB3 H 4.22 0.03 2 122 . 15 SER C C 171.89 0.1 1 123 . 15 SER CA C 59.33 0.1 1 124 . 15 SER CB C 63.65 0.1 1 125 . 15 SER N N 116.54 0.01 1 126 . 16 ASP H H 7.92 0.03 1 127 . 16 ASP HA H 4.62 0.03 1 128 . 16 ASP HB2 H 2.45 0.03 2 129 . 16 ASP HB3 H 2.67 0.03 2 130 . 16 ASP C C 175.07 0.1 1 131 . 16 ASP CA C 55.87 0.1 1 132 . 16 ASP CB C 43.15 0.1 1 133 . 16 ASP N N 119.65 0.01 1 134 . 17 LEU H H 7.4 0.03 1 135 . 17 LEU HA H 4.74 0.03 1 136 . 17 LEU HB2 H 1.36 0.03 1 137 . 17 LEU HB3 H 1.36 0.03 1 138 . 17 LEU HG H 1.6 0.03 1 139 . 17 LEU HD1 H 0.89 0.03 1 140 . 17 LEU HD2 H 0.91 0.03 1 141 . 17 LEU C C 174.92 0.1 1 142 . 17 LEU CA C 52.78 0.1 1 143 . 17 LEU CB C 46.08 0.1 1 144 . 17 LEU CG C 28.12 0.1 1 145 . 17 LEU CD1 C 25.76 0.1 1 146 . 17 LEU CD2 C 25.86 0.1 1 147 . 17 LEU N N 116.19 0.01 1 148 . 18 VAL H H 8.24 0.03 1 149 . 18 VAL HA H 5.21 0.03 1 150 . 18 VAL HB H 2.04 0.03 1 151 . 18 VAL HG1 H 1.19 0.03 1 152 . 18 VAL HG2 H 0.8 0.03 1 153 . 18 VAL C C 175.53 0.1 1 154 . 18 VAL CA C 61.2 0.1 1 155 . 18 VAL CB C 32.97 0.1 1 156 . 18 VAL CG1 C 22.8 0.1 1 157 . 18 VAL CG2 C 20.85 0.1 1 158 . 18 VAL N N 121.93 0.01 1 159 . 19 ILE H H 9.3 0.03 1 160 . 19 ILE HA H 5.18 0.03 1 161 . 19 ILE HB H 2.03 0.03 1 162 . 19 ILE HG12 H 0.65 0.03 2 163 . 19 ILE HG13 H 1.17 0.03 2 164 . 19 ILE HG2 H 0.91 0.03 1 165 . 19 ILE HD1 H 0.43 0.03 1 166 . 19 ILE C C 173.02 0.1 1 167 . 19 ILE CA C 58.5 0.1 1 168 . 19 ILE CB C 42.25 0.1 1 169 . 19 ILE CG1 C 24.76 0.1 1 170 . 19 ILE CG2 C 18.65 0.1 1 171 . 19 ILE CD1 C 13.95 0.1 1 172 . 19 ILE N N 121.67 0.01 1 173 . 20 ARG H H 8.87 0.03 1 174 . 20 ARG HA H 5.6 0.03 1 175 . 20 ARG HB2 H 1.18 0.03 2 176 . 20 ARG HB3 H 1.71 0.03 2 177 . 20 ARG HG2 H 1.18 0.03 1 178 . 20 ARG HG3 H 1.18 0.03 1 179 . 20 ARG HD2 H 1.55 0.03 2 180 . 20 ARG HD3 H 1.84 0.03 2 181 . 20 ARG C C 175.98 0.1 1 182 . 20 ARG CA C 53.88 0.1 1 183 . 20 ARG CB C 33.75 0.1 1 184 . 20 ARG CG C 26.51 0.1 1 185 . 20 ARG CD C 43.76 0.1 1 186 . 20 ARG N N 121.31 0.01 1 187 . 21 ALA H H 9.48 0.03 1 188 . 21 ALA HA H 5.17 0.03 1 189 . 21 ALA HB H 0.92 0.03 1 190 . 21 ALA C C 175.27 0.1 1 191 . 21 ALA CA C 50.88 0.1 1 192 . 21 ALA CB C 24.29 0.1 1 193 . 21 ALA N N 124.61 0.01 1 194 . 22 LYS H H 8.37 0.03 1 195 . 22 LYS HA H 4.98 0.03 1 196 . 22 LYS HB2 H 1.39 0.03 2 197 . 22 LYS HB3 H 1.97 0.03 2 198 . 22 LYS HG2 H 1.28 0.03 1 199 . 22 LYS HG3 H 1.28 0.03 1 200 . 22 LYS HD2 H 1.54 0.03 2 201 . 22 LYS HD3 H 1.71 0.03 2 202 . 22 LYS HE2 H 2.77 0.03 2 203 . 22 LYS HE3 H 2.87 0.03 2 204 . 22 LYS C C 175.83 0.1 1 205 . 22 LYS CA C 54.55 0.1 1 206 . 22 LYS CB C 34.29 0.1 1 207 . 22 LYS CG C 25.78 0.1 1 208 . 22 LYS CD C 29.36 0.1 1 209 . 22 LYS CE C 41.75 0.1 1 210 . 22 LYS N N 119.31 0.01 1 211 . 23 PHE H H 9.63 0.03 1 212 . 23 PHE HA H 4.38 0.03 1 213 . 23 PHE HB2 H 2.58 0.03 2 214 . 23 PHE HB3 H 2.67 0.03 2 215 . 23 PHE HD1 H 6.52 0.03 1 216 . 23 PHE HD2 H 6.52 0.03 1 217 . 23 PHE HE1 H 5.92 0.03 1 218 . 23 PHE HE2 H 5.92 0.03 1 219 . 23 PHE HZ H 6.08 0.03 1 220 . 23 PHE C C 176.24 0.1 1 221 . 23 PHE CA C 58.1 0.1 1 222 . 23 PHE CB C 38.84 0.1 1 223 . 23 PHE CD1 C 130.87 0.1 1 224 . 23 PHE CD2 C 130.87 0.1 1 225 . 23 PHE CE1 C 128.55 0.1 1 226 . 23 PHE CE2 C 128.55 0.1 1 227 . 23 PHE CZ C 127.34 0.1 1 228 . 23 PHE N N 124.94 0.01 1 229 . 24 VAL H H 7.92 0.03 1 230 . 24 VAL HA H 4.27 0.03 1 231 . 24 VAL HB H 2.04 0.03 1 232 . 24 VAL HG1 H 0.76 0.03 1 233 . 24 VAL HG2 H 0.52 0.03 1 234 . 24 VAL C C 175.68 0.1 1 235 . 24 VAL CA C 61.75 0.1 1 236 . 24 VAL CB C 32.34 0.1 1 237 . 24 VAL CG1 C 21.29 0.1 1 238 . 24 VAL CG2 C 19.06 0.1 1 239 . 24 VAL N N 118.32 0.01 1 240 . 25 GLY H H 8.26 0.03 1 241 . 25 GLY HA2 H 4.16 0.03 2 242 . 25 GLY HA3 H 4.38 0.03 2 243 . 25 GLY C C 173.12 0.1 1 244 . 25 GLY CA C 45.12 0.1 1 245 . 25 GLY N N 109.83 0.01 1 246 . 26 THR H H 8.39 0.03 1 247 . 26 THR HA H 4.67 0.03 1 248 . 26 THR HB H 4.31 0.03 1 249 . 26 THR HG2 H 1.35 0.03 1 250 . 26 THR CA C 59.57 0.1 1 251 . 26 THR CB C 68.77 0.1 1 252 . 26 THR CG2 C 21.53 0.1 1 253 . 26 THR N N 116.24 0.01 1 254 . 27 PRO HA H 4.35 0.03 1 255 . 27 PRO HB2 H 0.59 0.03 2 256 . 27 PRO HB3 H 1.19 0.03 2 257 . 27 PRO HG2 H 1.77 0.03 2 258 . 27 PRO HG3 H 1.86 0.03 2 259 . 27 PRO HD2 H 3.65 0.03 2 260 . 27 PRO HD3 H 3.88 0.03 2 261 . 27 PRO C C 176.48 0.1 1 262 . 27 PRO CA C 62.5 0.1 1 263 . 27 PRO CB C 30.41 0.1 1 264 . 27 PRO CG C 26.88 0.1 1 265 . 27 PRO CD C 49.71 0.1 1 266 . 28 GLU H H 8.45 0.03 1 267 . 28 GLU HA H 4.56 0.03 1 268 . 28 GLU HB2 H 1.87 0.03 2 269 . 28 GLU HB3 H 1.92 0.03 2 270 . 28 GLU HG2 H 2.08 0.03 1 271 . 28 GLU HG3 H 2.28 0.03 1 272 . 28 GLU C C 176.04 0.1 1 273 . 28 GLU CA C 54.22 0.1 1 274 . 28 GLU CB C 31.64 0.1 1 275 . 28 GLU CG C 35.73 0.1 1 276 . 28 GLU N N 121.68 0.01 1 277 . 29 VAL H H 9 0.03 1 278 . 29 VAL HA H 3.97 0.03 1 279 . 29 VAL HB H 1.98 0.03 1 280 . 29 VAL HG1 H 0.69 0.03 1 281 . 29 VAL HG2 H 0.88 0.03 1 282 . 29 VAL C C 174.72 0.1 1 283 . 29 VAL CA C 62.61 0.1 1 284 . 29 VAL CB C 32.77 0.1 1 285 . 29 VAL CG1 C 20.53 0.1 1 286 . 29 VAL CG2 C 21.22 0.1 1 287 . 29 VAL N N 127.86 0.01 1 288 . 30 ASN H H 8.57 0.03 1 289 . 30 ASN HA H 4.86 0.03 1 290 . 30 ASN HB2 H 2.71 0.03 2 291 . 30 ASN HB3 H 3.39 0.03 2 292 . 30 ASN HD21 H 7.61 0.03 2 293 . 30 ASN HD22 H 7.15 0.03 2 294 . 30 ASN C C 175.61 0.1 1 295 . 30 ASN CA C 52.1 0.1 1 296 . 30 ASN CB C 39 0.1 1 297 . 30 ASN N N 127.66 0.01 1 298 . 30 ASN ND2 N 114.99 0.01 1 299 . 31 GLN H H 9.02 0.03 1 300 . 31 GLN HA H 4.07 0.03 1 301 . 31 GLN HB2 H 1.98 0.03 2 302 . 31 GLN HB3 H 2.22 0.03 2 303 . 31 GLN HG2 H 2.37 0.03 2 304 . 31 GLN HG3 H 2.44 0.03 2 305 . 31 GLN HE21 H 7.49 0.03 2 306 . 31 GLN HE22 H 6.81 0.03 2 307 . 31 GLN C C 176.1 0.1 1 308 . 31 GLN CA C 57.3 0.1 1 309 . 31 GLN CB C 28.14 0.1 1 310 . 31 GLN CG C 33.53 0.1 1 311 . 31 GLN N N 124.34 0.01 1 312 . 31 GLN NE2 N 112.4 0.01 1 313 . 32 THR H H 8.53 0.03 1 314 . 32 THR HA H 4.26 0.03 1 315 . 32 THR HB H 4.39 0.03 1 316 . 32 THR HG2 H 1.22 0.03 1 317 . 32 THR C C 175.46 0.1 1 318 . 32 THR CA C 64.44 0.1 1 319 . 32 THR CB C 68.47 0.1 1 320 . 32 THR CG2 C 21.72 0.1 1 321 . 32 THR N N 114.16 0.01 1 322 . 33 THR H H 7.72 0.03 1 323 . 33 THR HA H 4.24 0.03 1 324 . 33 THR HB H 4.37 0.03 1 325 . 33 THR HG2 H 1.15 0.03 1 326 . 33 THR C C 174.83 0.1 1 327 . 33 THR CA C 61.54 0.1 1 328 . 33 THR CB C 69.41 0.1 1 329 . 33 THR CG2 C 21.43 0.1 1 330 . 33 THR N N 111.62 0.01 1 331 . 34 LEU H H 8.24 0.03 1 332 . 34 LEU HA H 3.8 0.03 1 333 . 34 LEU HB2 H 1.55 0.03 2 334 . 34 LEU HB3 H 1.95 0.03 2 335 . 34 LEU HG H 1.46 0.03 1 336 . 34 LEU HD1 H 0.88 0.03 1 337 . 34 LEU HD2 H 0.78 0.03 1 338 . 34 LEU C C 176.19 0.1 1 339 . 34 LEU CA C 56.03 0.1 1 340 . 34 LEU CB C 38.64 0.1 1 341 . 34 LEU CG C 26.41 0.1 1 342 . 34 LEU CD1 C 25.05 0.1 1 343 . 34 LEU CD2 C 22.99 0.1 1 344 . 34 LEU N N 116.95 0.01 1 345 . 35 TYR H H 7.83 0.03 1 346 . 35 TYR HA H 4.99 0.03 1 347 . 35 TYR HB2 H 2.94 0.03 2 348 . 35 TYR HB3 H 3.02 0.03 2 349 . 35 TYR HD1 H 7.07 0.03 1 350 . 35 TYR HD2 H 7.07 0.03 1 351 . 35 TYR HE1 H 6.95 0.03 1 352 . 35 TYR HE2 H 6.95 0.03 1 353 . 35 TYR C C 175.1 0.1 1 354 . 35 TYR CA C 57.48 0.1 1 355 . 35 TYR CB C 40.87 0.1 1 356 . 35 TYR CD1 C 132.4 0.1 1 357 . 35 TYR CD2 C 132.4 0.1 1 358 . 35 TYR CE1 C 117.91 0.1 1 359 . 35 TYR CE2 C 117.91 0.1 1 360 . 35 TYR N N 117.65 0.01 1 361 . 36 GLN H H 9.82 0.03 1 362 . 36 GLN HA H 5.36 0.03 1 363 . 36 GLN HB2 H 1.68 0.03 2 364 . 36 GLN HB3 H 2.05 0.03 2 365 . 36 GLN HG2 H 1.58 0.03 1 366 . 36 GLN HG3 H 1.58 0.03 1 367 . 36 GLN C C 172.53 0.1 1 368 . 36 GLN CA C 52.29 0.1 1 369 . 36 GLN CB C 31.82 0.1 1 370 . 36 GLN CG C 32.57 0.1 1 371 . 36 GLN N N 119.74 0.01 1 372 . 37 ARG H H 8.33 0.03 1 373 . 37 ARG HA H 5.29 0.03 1 374 . 37 ARG HB2 H 0.92 0.03 2 375 . 37 ARG HB3 H 1.1 0.03 2 376 . 37 ARG HG2 H 0.78 0.03 2 377 . 37 ARG HG3 H 1.28 0.03 2 378 . 37 ARG HD2 H 1.67 0.03 2 379 . 37 ARG HD3 H 2.53 0.03 2 380 . 37 ARG C C 174.17 0.1 1 381 . 37 ARG CA C 52.69 0.1 1 382 . 37 ARG CB C 33.22 0.1 1 383 . 37 ARG CG C 25.23 0.1 1 384 . 37 ARG CD C 43.64 0.1 1 385 . 37 ARG N N 118.79 0.01 1 386 . 38 TYR H H 9.12 0.03 1 387 . 38 TYR N N 122.68 0.01 1 388 . 38 TYR CE2 C 117.57 0.1 1 389 . 38 TYR CE1 C 117.57 0.1 1 390 . 38 TYR CD2 C 132.91 0.1 1 391 . 38 TYR CD1 C 132.91 0.1 1 392 . 38 TYR CB C 39.91 0.1 1 393 . 38 TYR CA C 56.32 0.1 1 394 . 38 TYR C C 174.75 0.1 1 395 . 38 TYR HE2 H 6.8 0.03 1 396 . 38 TYR HE1 H 6.8 0.03 1 397 . 38 TYR HD2 H 7.12 0.03 1 398 . 38 TYR HD1 H 7.12 0.03 1 399 . 38 TYR HB3 H 3.01 0.03 2 400 . 38 TYR HB2 H 2.65 0.03 2 401 . 38 TYR HA H 4.51 0.03 1 402 . 39 GLU H H 9 0.03 1 403 . 39 GLU HA H 4.55 0.03 1 404 . 39 GLU HB2 H 1.79 0.03 2 405 . 39 GLU HB3 H 1.83 0.03 2 406 . 39 GLU HG2 H 2.07 0.03 1 407 . 39 GLU HG3 H 2.07 0.03 1 408 . 39 GLU C C 175.49 0.1 1 409 . 39 GLU CA C 55.46 0.1 1 410 . 39 GLU CB C 28.8 0.1 1 411 . 39 GLU CG C 35.5 0.1 1 412 . 39 GLU N N 126.1 0.01 1 413 . 40 ILE H H 8.31 0.03 1 414 . 40 ILE HA H 5.09 0.03 1 415 . 40 ILE HB H 1.09 0.03 1 416 . 40 ILE HG12 H 0.93 0.03 1 417 . 40 ILE HG13 H 0.93 0.03 1 418 . 40 ILE HG2 H -0.21 0.03 1 419 . 40 ILE HD1 H 0.12 0.03 1 420 . 40 ILE C C 174.46 0.1 1 421 . 40 ILE CA C 58.04 0.1 1 422 . 40 ILE CB C 43.05 0.1 1 423 . 40 ILE CG1 C 24.48 0.1 1 424 . 40 ILE CG2 C 16.8 0.1 1 425 . 40 ILE CD1 C 14.61 0.1 1 426 . 40 ILE N N 121.35 0.01 1 427 . 41 LYS H H 8.55 0.03 1 428 . 41 LYS HA H 4.65 0.03 1 429 . 41 LYS HB2 H 1.42 0.03 2 430 . 41 LYS HB3 H 1.63 0.03 2 431 . 41 LYS HG2 H 1.12 0.03 2 432 . 41 LYS HG3 H 1.26 0.03 2 433 . 41 LYS HD2 H 1.56 0.03 2 434 . 41 LYS HD3 H 1.65 0.03 2 435 . 41 LYS HE2 H 2.88 0.03 1 436 . 41 LYS HE3 H 2.88 0.03 1 437 . 41 LYS C C 175.34 0.1 1 438 . 41 LYS CA C 53.29 0.1 1 439 . 41 LYS CB C 33.93 0.1 1 440 . 41 LYS CG C 24.28 0.1 1 441 . 41 LYS CD C 28.53 0.1 1 442 . 41 LYS CE C 42 0.1 1 443 . 41 LYS N N 120.82 0.01 1 444 . 42 MET H H 9.57 0.03 1 445 . 42 MET HA H 4.31 0.03 1 446 . 42 MET HB2 H 1.88 0.03 2 447 . 42 MET HB3 H 2.24 0.03 2 448 . 42 MET HG2 H 2.46 0.03 1 449 . 42 MET HG3 H 2.46 0.03 1 450 . 42 MET C C 175.92 0.1 1 451 . 42 MET CA C 56.18 0.1 1 452 . 42 MET CB C 33.71 0.1 1 453 . 42 MET CG C 32.05 0.1 1 454 . 42 MET N N 129.25 0.01 1 455 . 43 THR H H 9.2 0.03 1 456 . 43 THR HA H 4.33 0.03 1 457 . 43 THR HB H 4.02 0.03 1 458 . 43 THR HG2 H 0.98 0.03 1 459 . 43 THR C C 175.32 0.1 1 460 . 43 THR CA C 61.61 0.1 1 461 . 43 THR CB C 68.24 0.1 1 462 . 43 THR CG2 C 22.45 0.1 1 463 . 43 THR N N 120.6 0.01 1 464 . 44 LYS H H 7.3 0.03 1 465 . 44 LYS HA H 4.24 0.03 1 466 . 44 LYS HB2 H 0.94 0.03 2 467 . 44 LYS HB3 H 1.39 0.03 2 468 . 44 LYS HG2 H 0.73 0.03 2 469 . 44 LYS HG3 H 0.87 0.03 2 470 . 44 LYS HD2 H 1.57 0.03 1 471 . 44 LYS HD3 H 1.57 0.03 1 472 . 44 LYS HE2 H 2.83 0.03 2 473 . 44 LYS HE3 H 2.9 0.03 2 474 . 44 LYS C C 172.82 0.1 1 475 . 44 LYS CA C 55.15 0.1 1 476 . 44 LYS CB C 35.84 0.1 1 477 . 44 LYS CG C 24.08 0.1 1 478 . 44 LYS CD C 27.98 0.1 1 479 . 44 LYS CE C 41.97 0.1 1 480 . 44 LYS N N 121.35 0.01 1 481 . 45 MET H H 8.72 0.03 1 482 . 45 MET HA H 4.58 0.03 1 483 . 45 MET HB2 H 1.47 0.03 2 484 . 45 MET HB3 H 1.88 0.03 2 485 . 45 MET HG2 H 1.98 0.03 1 486 . 45 MET HG3 H 1.98 0.03 1 487 . 45 MET C C 173.28 0.1 1 488 . 45 MET CA C 54.92 0.1 1 489 . 45 MET CB C 34.65 0.1 1 490 . 45 MET CG C 31.82 0.1 1 491 . 45 MET N N 125.27 0.01 1 492 . 46 TYR H H 8.67 0.03 1 493 . 46 TYR HA H 5.09 0.03 1 494 . 46 TYR HB2 H 2.49 0.03 2 495 . 46 TYR HB3 H 3.84 0.03 2 496 . 46 TYR HD1 H 6.98 0.03 1 497 . 46 TYR HD2 H 6.98 0.03 1 498 . 46 TYR HE1 H 6.39 0.03 1 499 . 46 TYR HE2 H 6.39 0.03 1 500 . 46 TYR C C 175.31 0.1 1 501 . 46 TYR CA C 57.89 0.1 1 502 . 46 TYR CB C 40.11 0.1 1 503 . 46 TYR CD1 C 131.64 0.1 1 504 . 46 TYR CD2 C 131.64 0.1 1 505 . 46 TYR CE1 C 117.52 0.1 1 506 . 46 TYR CE2 C 117.52 0.1 1 507 . 46 TYR N N 123.59 0.01 1 508 . 47 LYS H H 7.96 0.03 1 509 . 47 LYS HA H 4.42 0.03 1 510 . 47 LYS HB2 H 0.93 0.03 2 511 . 47 LYS HB3 H 1.71 0.03 2 512 . 47 LYS HG2 H 0.81 0.03 2 513 . 47 LYS HG3 H 1.16 0.03 2 514 . 47 LYS HD2 H 1.44 0.03 1 515 . 47 LYS HD3 H 1.44 0.03 1 516 . 47 LYS HE2 H 2.88 0.03 2 517 . 47 LYS HE3 H 2.94 0.03 2 518 . 47 LYS C C 174.46 0.1 1 519 . 47 LYS CA C 56.61 0.1 1 520 . 47 LYS CB C 36.61 0.1 1 521 . 47 LYS CG C 24.76 0.1 1 522 . 47 LYS CE C 42.18 0.1 1 523 . 47 LYS N N 121.55 0.01 1 524 . 48 GLY H H 9.09 0.03 1 525 . 48 GLY HA2 H 3.81 0.03 2 526 . 48 GLY HA3 H 4.69 0.03 2 527 . 48 GLY C C 174.17 0.1 1 528 . 48 GLY CA C 45.77 0.1 1 529 . 48 GLY N N 114.7 0.01 1 530 . 49 PHE H H 7.16 0.03 1 531 . 49 PHE HA H 4.13 0.03 1 532 . 49 PHE HB2 H 2.97 0.03 2 533 . 49 PHE HB3 H 3.29 0.03 2 534 . 49 PHE HD1 H 7.37 0.03 1 535 . 49 PHE HD2 H 7.37 0.03 1 536 . 49 PHE HE1 H 7.46 0.03 1 537 . 49 PHE HE2 H 7.46 0.03 1 538 . 49 PHE C C 177.71 0.1 1 539 . 49 PHE CA C 59.41 0.1 1 540 . 49 PHE CB C 38.68 0.1 1 541 . 49 PHE CD1 C 130.39 0.1 1 542 . 49 PHE CD2 C 130.39 0.1 1 543 . 49 PHE N N 119.66 0.01 1 544 . 50 GLN H H 8.78 0.03 1 545 . 50 GLN HA H 4.24 0.03 1 546 . 50 GLN HB2 H 2.12 0.03 2 547 . 50 GLN HB3 H 2.16 0.03 2 548 . 50 GLN HG2 H 2.45 0.03 1 549 . 50 GLN HG3 H 2.45 0.03 1 550 . 50 GLN HE21 H 7.69 0.03 2 551 . 50 GLN HE22 H 7.04 0.03 2 552 . 50 GLN C C 176.59 0.1 1 553 . 50 GLN CA C 57.4 0.1 1 554 . 50 GLN CB C 27.49 0.1 1 555 . 50 GLN CG C 33.97 0.1 1 556 . 50 GLN N N 118.23 0.01 1 557 . 50 GLN NE2 N 113.28 0.01 1 558 . 51 ALA H H 7.71 0.03 1 559 . 51 ALA HA H 4.24 0.03 1 560 . 51 ALA HB H 1.36 0.03 1 561 . 51 ALA C C 178.19 0.1 1 562 . 51 ALA CA C 53.28 0.1 1 563 . 51 ALA CB C 18.89 0.1 1 564 . 51 ALA N N 122.5 0.01 1 565 . 52 LEU H H 7.71 0.03 1 566 . 52 LEU HA H 4.35 0.03 1 567 . 52 LEU HB2 H 1.57 0.03 2 568 . 52 LEU HB3 H 2.33 0.03 2 569 . 52 LEU HG H 1.57 0.03 1 570 . 52 LEU HD1 H 0.8 0.03 1 571 . 52 LEU HD2 H 0.8 0.03 1 572 . 52 LEU C C 177.64 0.1 1 573 . 52 LEU CA C 54.66 0.1 1 574 . 52 LEU CB C 43.02 0.1 1 575 . 52 LEU CG C 26.45 0.1 1 576 . 52 LEU CD1 C 25.83 0.1 1 577 . 52 LEU CD2 C 22.94 0.1 1 578 . 52 LEU N N 116.36 0.01 1 579 . 53 GLY H H 7.93 0.03 1 580 . 53 GLY HA2 H 3.85 0.03 2 581 . 53 GLY HA3 H 4.08 0.03 2 582 . 53 GLY C C 173.84 0.1 1 583 . 53 GLY CA C 45.32 0.1 1 584 . 53 GLY N N 109.12 0.01 1 585 . 54 ASP H H 8.34 0.03 1 586 . 54 ASP HA H 4.52 0.03 1 587 . 54 ASP HB2 H 2.65 0.03 1 588 . 54 ASP HB3 H 2.65 0.03 1 589 . 54 ASP C C 176.15 0.1 1 590 . 54 ASP CA C 54.79 0.1 1 591 . 54 ASP CB C 40.62 0.1 1 592 . 54 ASP N N 120.82 0.01 1 593 . 55 ALA H H 8.14 0.03 1 594 . 55 ALA HA H 4.37 0.03 1 595 . 55 ALA HB H 1.37 0.03 1 596 . 55 ALA C C 176.58 0.1 1 597 . 55 ALA CA C 51.73 0.1 1 598 . 55 ALA CB C 18.38 0.1 1 599 . 55 ALA N N 123.83 0.01 1 600 . 56 ALA H H 7.69 0.03 1 601 . 56 ALA HA H 4.12 0.03 1 602 . 56 ALA HB H 1.3 0.03 1 603 . 56 ALA C C 176.17 0.1 1 604 . 56 ALA CA C 52.56 0.1 1 605 . 56 ALA CB C 19.47 0.1 1 606 . 56 ALA N N 121.83 0.01 1 607 . 57 ASP H H 8.08 0.03 1 608 . 57 ASP HA H 4.63 0.03 1 609 . 57 ASP HB2 H 2.54 0.03 2 610 . 57 ASP HB3 H 2.63 0.03 2 611 . 57 ASP C C 174.77 0.1 1 612 . 57 ASP CA C 53.06 0.1 1 613 . 57 ASP CB C 41.59 0.1 1 614 . 57 ASP N N 119.08 0.01 1 615 . 58 ILE H H 7.55 0.03 1 616 . 58 ILE HA H 4.15 0.03 1 617 . 58 ILE HB H 1.72 0.03 1 618 . 58 ILE HG12 H 1.21 0.03 2 619 . 58 ILE HG13 H 1.37 0.03 2 620 . 58 ILE HG2 H 0.85 0.03 1 621 . 58 ILE HD1 H 0.8 0.03 1 622 . 58 ILE C C 174.43 0.1 1 623 . 58 ILE CA C 60.33 0.1 1 624 . 58 ILE CB C 37.97 0.1 1 625 . 58 ILE CG1 C 27.12 0.1 1 626 . 58 ILE CG2 C 17.96 0.1 1 627 . 58 ILE CD1 C 13.08 0.1 1 628 . 58 ILE N N 123.72 0.01 1 629 . 59 ARG H H 8.61 0.03 1 630 . 59 ARG HA H 4.4 0.03 1 631 . 59 ARG HB2 H 1.49 0.03 1 632 . 59 ARG HB3 H 1.49 0.03 1 633 . 59 ARG HG2 H 1.21 0.03 2 634 . 59 ARG HG3 H 1.41 0.03 2 635 . 59 ARG HD2 H 3.09 0.03 1 636 . 59 ARG HD3 H 3.09 0.03 1 637 . 59 ARG C C 174.04 0.1 1 638 . 59 ARG CA C 55.39 0.1 1 639 . 59 ARG CB C 32.41 0.1 1 640 . 59 ARG CG C 27.35 0.1 1 641 . 59 ARG CD C 43.26 0.1 1 642 . 59 ARG N N 125.25 0.01 1 643 . 60 PHE H H 7.12 0.03 1 644 . 60 PHE HA H 5.66 0.03 1 645 . 60 PHE HB2 H 2.48 0.03 2 646 . 60 PHE HB3 H 2.66 0.03 2 647 . 60 PHE HD1 H 6.96 0.03 1 648 . 60 PHE HD2 H 6.96 0.03 1 649 . 60 PHE HE1 H 7.19 0.03 1 650 . 60 PHE HE2 H 7.19 0.03 1 651 . 60 PHE C C 174.38 0.1 1 652 . 60 PHE CA C 55.6 0.1 1 653 . 60 PHE CB C 45.09 0.1 1 654 . 60 PHE CD1 C 131.54 0.1 1 655 . 60 PHE CD2 C 131.54 0.1 1 656 . 60 PHE CE1 C 130.54 0.1 1 657 . 60 PHE CE2 C 130.54 0.1 1 658 . 60 PHE N N 113.8 0.01 1 659 . 61 VAL H H 8.62 0.03 1 660 . 61 VAL HA H 4.79 0.03 1 661 . 61 VAL HB H 1.69 0.03 1 662 . 61 VAL HG1 H 0.74 0.03 1 663 . 61 VAL HG2 H 0.74 0.03 1 664 . 61 VAL C C 172.87 0.1 1 665 . 61 VAL CA C 59.6 0.1 1 666 . 61 VAL CB C 34.67 0.1 1 667 . 61 VAL CG1 C 21.42 0.1 1 668 . 61 VAL CG2 C 22.39 0.1 1 669 . 61 VAL N N 117.22 0.01 1 670 . 62 TYR H H 9.15 0.03 1 671 . 62 TYR HA H 5.23 0.03 1 672 . 62 TYR HB2 H 1.78 0.03 2 673 . 62 TYR HB3 H 2.22 0.03 2 674 . 62 TYR HD1 H 6.92 0.03 1 675 . 62 TYR HD2 H 6.92 0.03 1 676 . 62 TYR HE1 H 6.68 0.03 1 677 . 62 TYR HE2 H 6.68 0.03 1 678 . 62 TYR C C 174.55 0.1 1 679 . 62 TYR CA C 57.15 0.1 1 680 . 62 TYR CB C 40.3 0.1 1 681 . 62 TYR CD1 C 132.32 0.1 1 682 . 62 TYR CD2 C 132.32 0.1 1 683 . 62 TYR CE1 C 118.53 0.1 1 684 . 62 TYR CE2 C 118.53 0.1 1 685 . 62 TYR N N 125.97 0.01 1 686 . 63 THR H H 8.98 0.03 1 687 . 63 THR HA H 5.71 0.03 1 688 . 63 THR HB H 4.33 0.03 1 689 . 63 THR HG2 H 1.64 0.03 1 690 . 63 THR CA C 58.96 0.1 1 691 . 63 THR CB C 72.53 0.1 1 692 . 63 THR CG2 C 19.35 0.1 1 693 . 63 THR N N 115.41 0.01 1 694 . 64 PRO HA H 4.1 0.03 1 695 . 64 PRO HB2 H 2.23 0.03 2 696 . 64 PRO HB3 H 2.52 0.03 2 697 . 64 PRO HG2 H 1.58 0.03 2 698 . 64 PRO HG3 H 1.92 0.03 2 699 . 64 PRO HD2 H 3.94 0.03 1 700 . 64 PRO HD3 H 3.94 0.03 1 701 . 64 PRO C C 174.6 0.1 1 702 . 64 PRO CA C 64.06 0.1 1 703 . 64 PRO CB C 32.29 0.1 1 704 . 64 PRO CD C 51.85 0.1 1 705 . 65 ALA H H 8.1 0.03 1 706 . 65 ALA HA H 4.07 0.03 1 707 . 65 ALA HB H 1.11 0.03 1 708 . 65 ALA C C 175.61 0.1 1 709 . 65 ALA CA C 52.1 0.1 1 710 . 65 ALA CB C 18.7 0.1 1 711 . 65 ALA N N 120.15 0.01 1 712 . 66 MET H H 6.95 0.03 1 713 . 66 MET HA H 5.01 0.03 1 714 . 66 MET HB2 H 1.99 0.03 2 715 . 66 MET HB3 H 2.31 0.03 2 716 . 66 MET HG2 H 2.59 0.03 1 717 . 66 MET HG3 H 2.59 0.03 1 718 . 66 MET CA C 54 0.1 1 719 . 66 MET CB C 34.75 0.1 1 720 . 66 MET CG C 31.82 0.1 1 721 . 66 MET N N 112.61 0.01 1 722 . 67 GLU HG2 H 2.05 0.03 1 723 . 67 GLU HG3 H 2.05 0.03 1 724 . 67 GLU CG C 36.33 0.1 1 725 . 69 VAL HA H 4.78 0.03 1 726 . 69 VAL HB H 2.52 0.03 1 727 . 69 VAL HG1 H 0.98 0.03 1 728 . 69 VAL HG2 H 0.96 0.03 1 729 . 69 VAL C C 174.75 0.1 1 730 . 69 VAL CA C 60.12 0.1 1 731 . 69 VAL CB C 29.37 0.1 1 732 . 69 VAL CG1 C 21.56 0.1 1 733 . 69 VAL CG2 C 20.27 0.1 1 734 . 70 CYS H H 8.05 0.03 1 735 . 70 CYS HA H 4.53 0.03 1 736 . 70 CYS HB2 H 3.66 0.03 1 737 . 70 CYS HB3 H 3.66 0.03 1 738 . 70 CYS C C 175.63 0.1 1 739 . 70 CYS CA C 55.01 0.1 1 740 . 70 CYS CB C 38.43 0.1 1 741 . 70 CYS N N 111.23 0.01 1 742 . 71 GLY H H 8.16 0.03 1 743 . 71 GLY HA2 H 3.34 0.03 2 744 . 71 GLY HA3 H 3.95 0.03 2 745 . 71 GLY C C 171.99 0.1 1 746 . 71 GLY CA C 47.35 0.1 1 747 . 71 GLY N N 107.98 0.01 1 748 . 72 TYR H H 8.45 0.03 1 749 . 72 TYR HA H 4.37 0.03 1 750 . 72 TYR HB2 H 2.35 0.03 2 751 . 72 TYR HB3 H 2.72 0.03 2 752 . 72 TYR HD1 H 6.59 0.03 1 753 . 72 TYR HD2 H 6.59 0.03 1 754 . 72 TYR HE1 H 6.19 0.03 1 755 . 72 TYR HE2 H 6.19 0.03 1 756 . 72 TYR C C 173.75 0.1 1 757 . 72 TYR CA C 58.07 0.1 1 758 . 72 TYR CB C 39.65 0.1 1 759 . 72 TYR CD1 C 132.47 0.1 1 760 . 72 TYR CD2 C 132.47 0.1 1 761 . 72 TYR CE1 C 117.38 0.1 1 762 . 72 TYR CE2 C 117.38 0.1 1 763 . 72 TYR N N 125.64 0.01 1 764 . 73 PHE H H 8.41 0.03 1 765 . 73 PHE HA H 4.07 0.03 1 766 . 73 PHE HB2 H 2.67 0.03 1 767 . 73 PHE HB3 H 2.67 0.03 1 768 . 73 PHE HD1 H 7.16 0.03 1 769 . 73 PHE HD2 H 7.16 0.03 1 770 . 73 PHE HE1 H 7.02 0.03 1 771 . 73 PHE HE2 H 7.02 0.03 1 772 . 73 PHE C C 172.99 0.1 1 773 . 73 PHE CA C 56.11 0.1 1 774 . 73 PHE CB C 38.43 0.1 1 775 . 73 PHE CD1 C 131.68 0.1 1 776 . 73 PHE CD2 C 131.68 0.1 1 777 . 73 PHE CE1 C 130.61 0.1 1 778 . 73 PHE CE2 C 130.61 0.1 1 779 . 73 PHE N N 131.54 0.01 1 780 . 74 HIS H H 7.33 0.03 1 781 . 74 HIS HA H 3.49 0.03 1 782 . 74 HIS HB2 H 1.83 0.03 2 783 . 74 HIS HB3 H 2.69 0.03 2 784 . 74 HIS HD2 H 6.54 0.03 1 785 . 74 HIS HE1 H 7.9 0.03 1 786 . 74 HIS C C 175.88 0.1 1 787 . 74 HIS CA C 56.39 0.1 1 788 . 74 HIS CB C 32.02 0.1 1 789 . 74 HIS CD2 C 116.65 0.1 1 790 . 74 HIS CE1 C 138.11 0.1 1 791 . 74 HIS N N 125.34 0.01 1 792 . 75 ARG H H 7.92 0.03 1 793 . 75 ARG HA H 4.17 0.03 1 794 . 75 ARG HB2 H 1.47 0.03 2 795 . 75 ARG HB3 H 1.72 0.03 2 796 . 75 ARG HG2 H 1.43 0.03 2 797 . 75 ARG HG3 H 1.48 0.03 2 798 . 75 ARG HD2 H 3.05 0.03 1 799 . 75 ARG HD3 H 3.05 0.03 1 800 . 75 ARG C C 174.95 0.1 1 801 . 75 ARG CA C 55.4 0.1 1 802 . 75 ARG CB C 30.47 0.1 1 803 . 75 ARG CG C 26.55 0.1 1 804 . 75 ARG CD C 42.88 0.1 1 805 . 75 ARG N N 126.98 0.01 1 806 . 76 SER H H 6.46 0.03 1 807 . 76 SER HA H 4.3 0.03 1 808 . 76 SER HB2 H 3.28 0.03 2 809 . 76 SER HB3 H 3.84 0.03 2 810 . 76 SER CA C 56.53 0.1 1 811 . 76 SER CB C 63.33 0.1 1 812 . 76 SER N N 113.15 0.01 1 813 . 77 HIS H H 8.92 0.03 1 814 . 77 HIS HA H 4.85 0.03 1 815 . 77 HIS HB2 H 3.06 0.03 2 816 . 77 HIS HB3 H 3.38 0.03 2 817 . 77 HIS HD2 H 7.15 0.03 1 818 . 77 HIS HE1 H 8.29 0.03 1 819 . 77 HIS C C 173.75 0.1 1 820 . 77 HIS CA C 54.87 0.1 1 821 . 77 HIS CB C 29.11 0.1 1 822 . 77 HIS CD2 C 119.59 0.1 1 823 . 77 HIS CE1 C 136.78 0.1 1 824 . 77 HIS N N 123.78 0.01 1 825 . 78 ASN H H 8.18 0.03 1 826 . 78 ASN HA H 4.91 0.03 1 827 . 78 ASN HB2 H 2.8 0.03 2 828 . 78 ASN HB3 H 3.08 0.03 2 829 . 78 ASN HD21 H 7.72 0.03 2 830 . 78 ASN HD22 H 7.01 0.03 2 831 . 78 ASN C C 175.82 0.1 1 832 . 78 ASN CA C 51.88 0.1 1 833 . 78 ASN CB C 38.17 0.1 1 834 . 78 ASN N N 119.59 0.01 1 835 . 78 ASN ND2 N 112.71 0.01 1 836 . 79 ARG H H 8.98 0.03 1 837 . 79 ARG HA H 4.33 0.03 1 838 . 79 ARG HB2 H 1.96 0.03 2 839 . 79 ARG HB3 H 2.02 0.03 2 840 . 79 ARG HG2 H 1.84 0.03 1 841 . 79 ARG HG3 H 1.84 0.03 1 842 . 79 ARG HD2 H 3.25 0.03 1 843 . 79 ARG HD3 H 3.25 0.03 1 844 . 79 ARG C C 177.71 0.1 1 845 . 79 ARG CA C 58.15 0.1 1 846 . 79 ARG CB C 29.69 0.1 1 847 . 79 ARG CG C 27.12 0.1 1 848 . 79 ARG CD C 43.3 0.1 1 849 . 79 ARG N N 125.28 0.01 1 850 . 80 SER H H 8.28 0.03 1 851 . 80 SER HA H 4.42 0.03 1 852 . 80 SER HB2 H 3.94 0.03 1 853 . 80 SER HB3 H 3.94 0.03 1 854 . 80 SER C C 173.6 0.1 1 855 . 80 SER CA C 58.69 0.1 1 856 . 80 SER CB C 63.46 0.1 1 857 . 80 SER N N 114.19 0.01 1 858 . 81 GLU H H 7.5 0.03 1 859 . 81 GLU HA H 4.18 0.03 1 860 . 81 GLU HB2 H 2.09 0.03 2 861 . 81 GLU HB3 H 2.29 0.03 2 862 . 81 GLU HG2 H 2.1 0.03 1 863 . 81 GLU HG3 H 2.1 0.03 1 864 . 81 GLU C C 175.88 0.1 1 865 . 81 GLU CA C 58.65 0.1 1 866 . 81 GLU CB C 30.86 0.1 1 867 . 81 GLU CG C 35.82 0.1 1 868 . 81 GLU N N 123.59 0.01 1 869 . 82 GLU H H 9.03 0.03 1 870 . 82 GLU HA H 4.67 0.03 1 871 . 82 GLU HB2 H 1.84 0.03 2 872 . 82 GLU HB3 H 1.94 0.03 2 873 . 82 GLU HG2 H 1.87 0.03 2 874 . 82 GLU HG3 H 2.32 0.03 2 875 . 82 GLU C C 176.9 0.1 1 876 . 82 GLU CA C 56.34 0.1 1 877 . 82 GLU CB C 31.7 0.1 1 878 . 82 GLU CG C 37.71 0.1 1 879 . 82 GLU N N 125.19 0.01 1 880 . 83 PHE H H 9.97 0.03 1 881 . 83 PHE HA H 4.87 0.03 1 882 . 83 PHE HB2 H 2.69 0.03 2 883 . 83 PHE HB3 H 3.02 0.03 2 884 . 83 PHE HD1 H 7.23 0.03 1 885 . 83 PHE HD2 H 7.23 0.03 1 886 . 83 PHE C C 173.24 0.1 1 887 . 83 PHE CA C 57.49 0.1 1 888 . 83 PHE CB C 41.79 0.1 1 889 . 83 PHE CD1 C 131.33 0.1 1 890 . 83 PHE CD2 C 131.33 0.1 1 891 . 83 PHE N N 125.36 0.01 1 892 . 84 LEU H H 9.62 0.03 1 893 . 84 LEU HA H 5.13 0.03 1 894 . 84 LEU HB2 H 1.7 0.03 2 895 . 84 LEU HB3 H 2.27 0.03 2 896 . 84 LEU HG H 1.31 0.03 1 897 . 84 LEU HD1 H 0.58 0.03 1 898 . 84 LEU HD2 H 0.64 0.03 1 899 . 84 LEU C C 175.19 0.1 1 900 . 84 LEU CA C 51.84 0.1 1 901 . 84 LEU CB C 43.08 0.1 1 902 . 84 LEU CG C 27.6 0.1 1 903 . 84 LEU CD1 C 23.35 0.1 1 904 . 84 LEU CD2 C 23.12 0.1 1 905 . 84 LEU N N 126.52 0.01 1 906 . 85 ILE H H 9.3 0.03 1 907 . 85 ILE HA H 4.46 0.03 1 908 . 85 ILE HB H 1.5 0.03 1 909 . 85 ILE HG12 H 0.81 0.03 2 910 . 85 ILE HG13 H 1.56 0.03 2 911 . 85 ILE HG2 H 0.65 0.03 1 912 . 85 ILE HD1 H 0.42 0.03 1 913 . 85 ILE C C 172.82 0.1 1 914 . 85 ILE CA C 60.97 0.1 1 915 . 85 ILE CB C 41.53 0.1 1 916 . 85 ILE CG1 C 26.18 0.1 1 917 . 85 ILE CG2 C 17.7 0.1 1 918 . 85 ILE CD1 C 14.8 0.1 1 919 . 85 ILE N N 125.04 0.01 1 920 . 86 ALA H H 8.16 0.03 1 921 . 86 ALA HA H 5.53 0.03 1 922 . 86 ALA HB H 1.57 0.03 1 923 . 86 ALA C C 175.92 0.1 1 924 . 86 ALA CA C 50.08 0.1 1 925 . 86 ALA CB C 19.8 0.1 1 926 . 86 ALA N N 133.12 0.01 1 927 . 87 GLY H H 8.49 0.03 1 928 . 87 GLY HA2 H 3.61 0.03 2 929 . 87 GLY HA3 H 5.2 0.03 2 930 . 87 GLY C C 172.5 0.1 1 931 . 87 GLY CA C 44.56 0.1 1 932 . 87 GLY N N 106.61 0.01 1 933 . 88 LYS H H 8.37 0.03 1 934 . 88 LYS HA H 4.86 0.03 1 935 . 88 LYS HB2 H 1.77 0.03 2 936 . 88 LYS HB3 H 1.83 0.03 2 937 . 88 LYS HG2 H 1.5 0.03 2 938 . 88 LYS HG3 H 1.56 0.03 2 939 . 88 LYS HD2 H 1.71 0.03 1 940 . 88 LYS HD3 H 1.71 0.03 1 941 . 88 LYS HE2 H 3.01 0.03 1 942 . 88 LYS HE3 H 3.01 0.03 1 943 . 88 LYS C C 174.87 0.1 1 944 . 88 LYS CA C 53.96 0.1 1 945 . 88 LYS CB C 35.45 0.1 1 946 . 88 LYS CG C 24.56 0.1 1 947 . 88 LYS CD C 28.53 0.1 1 948 . 88 LYS CE C 41.77 0.1 1 949 . 88 LYS N N 120.28 0.01 1 950 . 89 LEU H H 9.8 0.03 1 951 . 89 LEU HA H 5.07 0.03 1 952 . 89 LEU HB2 H 1.38 0.03 2 953 . 89 LEU HB3 H 1.43 0.03 2 954 . 89 LEU HG H 1.37 0.03 1 955 . 89 LEU HD1 H 0.73 0.03 1 956 . 89 LEU HD2 H 0.68 0.03 1 957 . 89 LEU C C 176.61 0.1 1 958 . 89 LEU CA C 53.39 0.1 1 959 . 89 LEU CB C 43.21 0.1 1 960 . 89 LEU CG C 26.72 0.1 1 961 . 89 LEU CD1 C 24.38 0.1 1 962 . 89 LEU CD2 C 24.23 0.1 1 963 . 89 LEU N N 125.33 0.01 1 964 . 90 GLN H H 9.21 0.03 1 965 . 90 GLN HA H 4.49 0.03 1 966 . 90 GLN HB2 H 1.53 0.03 1 967 . 90 GLN HB3 H 1.53 0.03 1 968 . 90 GLN HG2 H 1.94 0.03 1 969 . 90 GLN HG3 H 1.94 0.03 1 970 . 90 GLN HE21 H 7.02 0.03 2 971 . 90 GLN HE22 H 6.44 0.03 2 972 . 90 GLN C C 175.09 0.1 1 973 . 90 GLN CA C 54.6 0.1 1 974 . 90 GLN CB C 30.47 0.1 1 975 . 90 GLN CG C 33.22 0.1 1 976 . 90 GLN N N 125.51 0.01 1 977 . 90 GLN NE2 N 111.16 0.01 1 978 . 91 ASP H H 9.45 0.03 1 979 . 91 ASP HA H 4.23 0.03 1 980 . 91 ASP HB2 H 2.58 0.03 2 981 . 91 ASP HB3 H 2.83 0.03 2 982 . 91 ASP C C 175.27 0.1 1 983 . 91 ASP CA C 55.23 0.1 1 984 . 91 ASP CB C 39.46 0.1 1 985 . 91 ASP N N 128.56 0.01 1 986 . 92 GLY H H 8.45 0.03 1 987 . 92 GLY HA2 H 3.47 0.03 2 988 . 92 GLY HA3 H 4.1 0.03 2 989 . 92 GLY C C 172.62 0.1 1 990 . 92 GLY CA C 45.17 0.1 1 991 . 92 GLY N N 102.62 0.01 1 992 . 93 LEU H H 7.67 0.03 1 993 . 93 LEU HA H 4.65 0.03 1 994 . 93 LEU HB2 H 1.06 0.03 2 995 . 93 LEU HB3 H 1.54 0.03 2 996 . 93 LEU HG H 1.45 0.03 1 997 . 93 LEU HD1 H 0.16 0.03 1 998 . 93 LEU HD2 H 0.67 0.03 1 999 . 93 LEU C C 175.66 0.1 1 1000 . 93 LEU CA C 52.65 0.1 1 1001 . 93 LEU CB C 42.21 0.1 1 1002 . 93 LEU CG C 25.94 0.1 1 1003 . 93 LEU CD1 C 23.35 0.1 1 1004 . 93 LEU CD2 C 21.52 0.1 1 1005 . 93 LEU N N 121.2 0.01 1 1006 . 94 LEU H H 9.43 0.03 1 1007 . 94 LEU HA H 4.7 0.03 1 1008 . 94 LEU HB2 H 1.22 0.03 2 1009 . 94 LEU HB3 H 2.32 0.03 2 1010 . 94 LEU HG H 1.47 0.03 1 1011 . 94 LEU HD1 H 0.82 0.03 1 1012 . 94 LEU HD2 H 0.7 0.03 1 1013 . 94 LEU C C 173.95 0.1 1 1014 . 94 LEU CA C 54.99 0.1 1 1015 . 94 LEU CB C 41.4 0.1 1 1016 . 94 LEU CG C 27.35 0.1 1 1017 . 94 LEU CD1 C 23.41 0.1 1 1018 . 94 LEU CD2 C 25.94 0.1 1 1019 . 94 LEU N N 126.48 0.01 1 1020 . 95 HIS H H 9.71 0.03 1 1021 . 95 HIS HA H 5.65 0.03 1 1022 . 95 HIS HB2 H 2.93 0.03 2 1023 . 95 HIS HB3 H 3.13 0.03 2 1024 . 95 HIS HD2 H 6.99 0.03 1 1025 . 95 HIS HE1 H 7.74 0.03 1 1026 . 95 HIS C C 176.14 0.1 1 1027 . 95 HIS CA C 55.31 0.1 1 1028 . 95 HIS CB C 33.45 0.1 1 1029 . 95 HIS CD2 C 118.86 0.1 1 1030 . 95 HIS CE1 C 136.53 0.1 1 1031 . 95 HIS N N 129.15 0.01 1 1032 . 96 ILE H H 8.92 0.03 1 1033 . 96 ILE HA H 5.17 0.03 1 1034 . 96 ILE HB H 1.89 0.03 1 1035 . 96 ILE HG12 H 0.96 0.03 2 1036 . 96 ILE HG13 H 1.13 0.03 2 1037 . 96 ILE HG2 H 0.72 0.03 1 1038 . 96 ILE HD1 H 0.22 0.03 1 1039 . 96 ILE C C 176.34 0.1 1 1040 . 96 ILE CA C 59.24 0.1 1 1041 . 96 ILE CB C 42.88 0.1 1 1042 . 96 ILE CG1 C 23.82 0.1 1 1043 . 96 ILE CG2 C 17.23 0.1 1 1044 . 96 ILE CD1 C 13.34 0.1 1 1045 . 96 ILE N N 113.87 0.01 1 1046 . 97 THR H H 9.27 0.03 1 1047 . 97 THR HA H 4.77 0.03 1 1048 . 97 THR HB H 5.06 0.03 1 1049 . 97 THR HG2 H 1.3 0.03 1 1050 . 97 THR C C 175.95 0.1 1 1051 . 97 THR CA C 60.74 0.1 1 1052 . 97 THR CB C 73 0.1 1 1053 . 97 THR CG2 C 21.08 0.1 1 1054 . 97 THR N N 114.53 0.01 1 1055 . 98 THR H H 9.32 0.03 1 1056 . 98 THR HA H 4.48 0.03 1 1057 . 98 THR HB H 4.5 0.03 1 1058 . 98 THR HG2 H 1.36 0.03 1 1059 . 98 THR C C 174.11 0.1 1 1060 . 98 THR CA C 64.62 0.1 1 1061 . 98 THR CB C 67.66 0.1 1 1062 . 98 THR CG2 C 23.68 0.1 1 1063 . 98 THR N N 113.02 0.01 1 1064 . 99 CYS H H 8.4 0.03 1 1065 . 99 CYS HA H 4.48 0.03 1 1066 . 99 CYS HB2 H 2.73 0.03 2 1067 . 99 CYS HB3 H 3.5 0.03 2 1068 . 99 CYS C C 175.49 0.1 1 1069 . 99 CYS CA C 54 0.1 1 1070 . 99 CYS CB C 37.84 0.1 1 1071 . 99 CYS N N 117.12 0.01 1 1072 . 100 SER H H 7.81 0.03 1 1073 . 100 SER HA H 4.81 0.03 1 1074 . 100 SER HB2 H 3.85 0.03 1 1075 . 100 SER HB3 H 3.85 0.03 1 1076 . 100 SER C C 172.31 0.1 1 1077 . 100 SER CA C 58.07 0.1 1 1078 . 100 SER CB C 62.55 0.1 1 1079 . 100 SER N N 119.17 0.01 1 1080 . 101 PHE H H 9.71 0.03 1 1081 . 101 PHE HA H 4.3 0.03 1 1082 . 101 PHE HB2 H 2.63 0.03 2 1083 . 101 PHE HB3 H 3.31 0.03 2 1084 . 101 PHE HD1 H 7.22 0.03 1 1085 . 101 PHE HD2 H 7.22 0.03 1 1086 . 101 PHE HE1 H 7.06 0.03 1 1087 . 101 PHE HE2 H 7.06 0.03 1 1088 . 101 PHE C C 172.06 0.1 1 1089 . 101 PHE CA C 59.63 0.1 1 1090 . 101 PHE CB C 39.72 0.1 1 1091 . 101 PHE CD1 C 131.15 0.1 1 1092 . 101 PHE CD2 C 131.15 0.1 1 1093 . 101 PHE N N 127.41 0.01 1 1094 . 102 VAL H H 7.16 0.03 1 1095 . 102 VAL HA H 5.13 0.03 1 1096 . 102 VAL HB H 1.79 0.03 1 1097 . 102 VAL HG1 H 0.67 0.03 1 1098 . 102 VAL HG2 H 0.57 0.03 1 1099 . 102 VAL C C 175.6 0.1 1 1100 . 102 VAL CA C 60.31 0.1 1 1101 . 102 VAL CB C 34.87 0.1 1 1102 . 102 VAL CG1 C 20.52 0.1 1 1103 . 102 VAL CG2 C 21.53 0.1 1 1104 . 102 VAL N N 129.24 0.01 1 1105 . 103 ALA H H 8.78 0.03 1 1106 . 103 ALA HA H 4.98 0.03 1 1107 . 103 ALA HB H 1.05 0.03 1 1108 . 103 ALA CA C 49.78 0.1 1 1109 . 103 ALA CB C 21.23 0.1 1 1110 . 103 ALA N N 128.33 0.01 1 1111 . 104 PRO HA H 3.81 0.03 1 1112 . 104 PRO HB2 H 1.72 0.03 2 1113 . 104 PRO HB3 H 2.01 0.03 2 1114 . 104 PRO HG2 H 2.12 0.03 1 1115 . 104 PRO HG3 H 2.12 0.03 1 1116 . 104 PRO HD2 H 3.58 0.03 2 1117 . 104 PRO HD3 H 3.96 0.03 2 1118 . 104 PRO C C 178.52 0.1 1 1119 . 104 PRO CA C 62.22 0.1 1 1120 . 104 PRO CB C 30.73 0.1 1 1121 . 104 PRO CG C 27.12 0.1 1 1122 . 104 PRO CD C 50.18 0.1 1 1123 . 105 TRP H H 9.02 0.03 1 1124 . 105 TRP HA H 4.24 0.03 1 1125 . 105 TRP HB2 H 2.81 0.03 2 1126 . 105 TRP HB3 H 2.94 0.03 2 1127 . 105 TRP HD1 H 7.14 0.03 1 1128 . 105 TRP HE1 H 10.17 0.03 1 1129 . 105 TRP HE3 H 6.71 0.03 4 1130 . 105 TRP HZ2 H 7.51 0.03 1 1131 . 105 TRP HZ3 H 7.27 0.03 4 1132 . 105 TRP HH2 H 7.09 0.03 1 1133 . 105 TRP C C 176.7 0.1 1 1134 . 105 TRP CA C 59.95 0.1 1 1135 . 105 TRP CB C 30.15 0.1 1 1136 . 105 TRP CD1 C 128.08 0.1 1 1137 . 105 TRP CE3 C 120.59 0.1 4 1138 . 105 TRP CZ2 C 114.44 0.1 1 1139 . 105 TRP CZ3 C 119.97 0.1 4 1140 . 105 TRP CH2 C 124.67 0.1 1 1141 . 105 TRP N N 131.39 0.01 1 1142 . 105 TRP NE1 N 130.52 0.01 1 1143 . 106 ASN H H 9.09 0.03 1 1144 . 106 ASN HA H 4.35 0.03 1 1145 . 106 ASN HB2 H 2.71 0.03 2 1146 . 106 ASN HB3 H 2.89 0.03 2 1147 . 106 ASN HD21 H 7.69 0.03 2 1148 . 106 ASN HD22 H 6.95 0.03 2 1149 . 106 ASN C C 175.61 0.1 1 1150 . 106 ASN CA C 54.03 0.1 1 1151 . 106 ASN CB C 37.13 0.1 1 1152 . 106 ASN N N 112.64 0.01 1 1153 . 106 ASN ND2 N 112.09 0.01 1 1154 . 107 SER H H 7.56 0.03 1 1155 . 107 SER HA H 4.42 0.03 1 1156 . 107 SER HB2 H 3.89 0.03 2 1157 . 107 SER HB3 H 3.98 0.03 2 1158 . 107 SER C C 174.04 0.1 1 1159 . 107 SER CA C 58.75 0.1 1 1160 . 107 SER CB C 63.91 0.1 1 1161 . 107 SER N N 113.99 0.01 1 1162 . 108 LEU H H 7.12 0.03 1 1163 . 108 LEU HA H 4.44 0.03 1 1164 . 108 LEU HB2 H 1.36 0.03 2 1165 . 108 LEU HB3 H 1.52 0.03 2 1166 . 108 LEU HG H 1.93 0.03 1 1167 . 108 LEU HD1 H 0.8 0.03 1 1168 . 108 LEU HD2 H 0.97 0.03 1 1169 . 108 LEU C C 177.53 0.1 1 1170 . 108 LEU CA C 53.88 0.1 1 1171 . 108 LEU CB C 41.72 0.1 1 1172 . 108 LEU CG C 25.94 0.1 1 1173 . 108 LEU CD1 C 27.12 0.1 1 1174 . 108 LEU CD2 C 22.65 0.1 1 1175 . 108 LEU N N 123.5 0.01 1 1176 . 109 SER H H 8.63 0.03 1 1177 . 109 SER HA H 4.4 0.03 1 1178 . 109 SER HB2 H 3.95 0.03 2 1179 . 109 SER HB3 H 4.33 0.03 2 1180 . 109 SER C C 174.65 0.1 1 1181 . 109 SER CA C 56.57 0.1 1 1182 . 109 SER CB C 64.75 0.1 1 1183 . 109 SER N N 119.97 0.01 1 1184 . 110 LEU H H 8.82 0.03 1 1185 . 110 LEU HA H 3.81 0.03 1 1186 . 110 LEU HB2 H 1.58 0.03 2 1187 . 110 LEU HB3 H 1.64 0.03 2 1188 . 110 LEU HG H 1.58 0.03 1 1189 . 110 LEU HD1 H 0.91 0.03 1 1190 . 110 LEU HD2 H 0.83 0.03 1 1191 . 110 LEU C C 179.01 0.1 1 1192 . 110 LEU CA C 58.56 0.1 1 1193 . 110 LEU CB C 40.53 0.1 1 1194 . 110 LEU CG C 26.98 0.1 1 1195 . 110 LEU CD1 C 23.99 0.1 1 1196 . 110 LEU CD2 C 23.71 0.1 1 1197 . 110 LEU N N 123.13 0.01 1 1198 . 111 ALA H H 8.37 0.03 1 1199 . 111 ALA HA H 3.88 0.03 1 1200 . 111 ALA HB H 1.31 0.03 1 1201 . 111 ALA C C 180.88 0.1 1 1202 . 111 ALA CA C 54.8 0.1 1 1203 . 111 ALA CB C 17.99 0.1 1 1204 . 111 ALA N N 120.56 0.01 1 1205 . 112 GLN H H 7.61 0.03 1 1206 . 112 GLN HA H 4.11 0.03 1 1207 . 112 GLN HB2 H 1.7 0.03 1 1208 . 112 GLN HB3 H 1.7 0.03 1 1209 . 112 GLN HG2 H 2.37 0.03 1 1210 . 112 GLN HG3 H 2.37 0.03 1 1211 . 112 GLN HE21 H 7.3 0.03 2 1212 . 112 GLN HE22 H 6.86 0.03 2 1213 . 112 GLN C C 177.91 0.1 1 1214 . 112 GLN CA C 57.58 0.1 1 1215 . 112 GLN CB C 28.21 0.1 1 1216 . 112 GLN CG C 33.47 0.1 1 1217 . 112 GLN N N 119.53 0.01 1 1218 . 112 GLN NE2 N 110.19 0.01 1 1219 . 113 ARG H H 8.39 0.03 1 1220 . 113 ARG HA H 3.68 0.03 1 1221 . 113 ARG HB2 H 1.68 0.03 2 1222 . 113 ARG HB3 H 1.73 0.03 2 1223 . 113 ARG HG2 H 1.21 0.03 1 1224 . 113 ARG HG3 H 1.21 0.03 1 1225 . 113 ARG HD2 H 2.53 0.03 1 1226 . 113 ARG HD3 H 2.53 0.03 1 1227 . 113 ARG C C 179.45 0.1 1 1228 . 113 ARG CA C 60.4 0.1 1 1229 . 113 ARG CB C 30.08 0.1 1 1230 . 113 ARG CG C 28.3 0.1 1 1231 . 113 ARG CD C 43.31 0.1 1 1232 . 113 ARG N N 119.7 0.01 1 1233 . 114 ARG H H 8.34 0.03 1 1234 . 114 ARG HA H 3.93 0.03 1 1235 . 114 ARG HB2 H 1.73 0.03 1 1236 . 114 ARG HB3 H 1.73 0.03 1 1237 . 114 ARG HG2 H 1.59 0.03 2 1238 . 114 ARG HG3 H 1.71 0.03 2 1239 . 114 ARG HD2 H 3.08 0.03 1 1240 . 114 ARG HD3 H 3.08 0.03 1 1241 . 114 ARG C C 178.22 0.1 1 1242 . 114 ARG CA C 58.47 0.1 1 1243 . 114 ARG CB C 29.56 0.1 1 1244 . 114 ARG CG C 27.2 0.1 1 1245 . 114 ARG CD C 43.31 0.1 1 1246 . 114 ARG N N 120.94 0.01 1 1247 . 115 GLY H H 7.53 0.03 1 1248 . 115 GLY HA2 H 3.38 0.03 2 1249 . 115 GLY HA3 H 4.09 0.03 2 1250 . 115 GLY C C 175.85 0.1 1 1251 . 115 GLY CA C 44.2 0.1 1 1252 . 115 GLY N N 112.09 0.01 1 1253 . 116 PHE H H 7.78 0.03 1 1254 . 116 PHE HA H 3.84 0.03 1 1255 . 116 PHE HB2 H 2.65 0.03 1 1256 . 116 PHE HB3 H 2.65 0.03 1 1257 . 116 PHE HD1 H 7.37 0.03 1 1258 . 116 PHE HD2 H 7.37 0.03 1 1259 . 116 PHE HE1 H 7.14 0.03 1 1260 . 116 PHE HE2 H 7.14 0.03 1 1261 . 116 PHE HZ H 6.6 0.03 1 1262 . 116 PHE C C 175.01 0.1 1 1263 . 116 PHE CA C 62.88 0.1 1 1264 . 116 PHE CB C 38.3 0.1 1 1265 . 116 PHE CD1 C 131.67 0.1 1 1266 . 116 PHE CD2 C 131.67 0.1 1 1267 . 116 PHE CE1 C 130.23 0.1 1 1268 . 116 PHE CE2 C 130.23 0.1 1 1269 . 116 PHE CZ C 130.27 0.1 1 1270 . 116 PHE N N 120.27 0.01 1 1271 . 117 THR H H 7.6 0.03 1 1272 . 117 THR HA H 3.89 0.03 1 1273 . 117 THR HB H 4.2 0.03 1 1274 . 117 THR HG2 H 1.37 0.03 1 1275 . 117 THR C C 175.19 0.1 1 1276 . 117 THR CA C 64.29 0.1 1 1277 . 117 THR CB C 69.41 0.1 1 1278 . 117 THR CG2 C 21.8 0.1 1 1279 . 117 THR N N 107.11 0.01 1 1280 . 118 LYS H H 7.96 0.03 1 1281 . 118 LYS HA H 4.6 0.03 1 1282 . 118 LYS HB2 H 1.75 0.03 2 1283 . 118 LYS HB3 H 1.81 0.03 2 1284 . 118 LYS HG2 H 1.26 0.03 2 1285 . 118 LYS HG3 H 1.34 0.03 2 1286 . 118 LYS HD2 H 1.65 0.03 1 1287 . 118 LYS HD3 H 1.65 0.03 1 1288 . 118 LYS HE2 H 2.94 0.03 1 1289 . 118 LYS HE3 H 2.94 0.03 1 1290 . 118 LYS C C 176.63 0.1 1 1291 . 118 LYS CA C 58.81 0.1 1 1292 . 118 LYS CB C 36.23 0.1 1 1293 . 118 LYS CG C 24.51 0.1 1 1294 . 118 LYS CD C 28.79 0.1 1 1295 . 118 LYS CE C 41.91 0.1 1 1296 . 118 LYS N N 120.03 0.01 1 1297 . 119 THR H H 8.14 0.03 1 1298 . 119 THR HA H 4.2 0.03 1 1299 . 119 THR HB H 4.22 0.03 1 1300 . 119 THR HG2 H 1.05 0.03 1 1301 . 119 THR C C 177.44 0.1 1 1302 . 119 THR CA C 64.84 0.1 1 1303 . 119 THR CB C 68.5 0.1 1 1304 . 119 THR CG2 C 22.2 0.1 1 1305 . 119 THR N N 111.04 0.01 1 1306 . 120 TYR H H 9.43 0.03 1 1307 . 120 TYR HA H 4.63 0.03 1 1308 . 120 TYR HB2 H 1.52 0.03 2 1309 . 120 TYR HB3 H 2.31 0.03 2 1310 . 120 TYR HD1 H 6.1 0.03 1 1311 . 120 TYR HD2 H 6.1 0.03 1 1312 . 120 TYR HE1 H 5.73 0.03 1 1313 . 120 TYR HE2 H 5.73 0.03 1 1314 . 120 TYR C C 178.66 0.1 1 1315 . 120 TYR CA C 56.05 0.1 1 1316 . 120 TYR CB C 34.87 0.1 1 1317 . 120 TYR CD1 C 130.22 0.1 1 1318 . 120 TYR CD2 C 130.22 0.1 1 1319 . 120 TYR CE1 C 117.53 0.1 1 1320 . 120 TYR CE2 C 117.53 0.1 1 1321 . 120 TYR N N 124.79 0.01 1 1322 . 121 THR H H 8.04 0.03 1 1323 . 121 THR HA H 4.16 0.03 1 1324 . 121 THR HB H 4.25 0.03 1 1325 . 121 THR HG2 H 1.35 0.03 1 1326 . 121 THR C C 175.6 0.1 1 1327 . 121 THR CA C 64.72 0.1 1 1328 . 121 THR CB C 68.3 0.1 1 1329 . 121 THR CG2 C 21.1 0.1 1 1330 . 121 THR N N 113.18 0.01 1 1331 . 122 VAL H H 6.95 0.03 1 1332 . 122 VAL HA H 4.14 0.03 1 1333 . 122 VAL HB H 2.26 0.03 1 1334 . 122 VAL HG1 H 0.97 0.03 1 1335 . 122 VAL HG2 H 0.99 0.03 1 1336 . 122 VAL C C 177.16 0.1 1 1337 . 122 VAL CA C 63.25 0.1 1 1338 . 122 VAL CB C 31.25 0.1 1 1339 . 122 VAL CG1 C 21.12 0.1 1 1340 . 122 VAL CG2 C 20.67 0.1 1 1341 . 122 VAL N N 118.01 0.01 1 1342 . 123 GLY H H 7.89 0.03 1 1343 . 123 GLY HA2 H 3.81 0.03 2 1344 . 123 GLY HA3 H 4.21 0.03 2 1345 . 123 GLY C C 174.68 0.1 1 1346 . 123 GLY CA C 45.06 0.1 1 1347 . 123 GLY N N 108.72 0.01 1 1348 . 124 CYS H H 7.75 0.03 1 1349 . 124 CYS HA H 4.85 0.03 1 1350 . 124 CYS HB2 H 3.02 0.03 2 1351 . 124 CYS HB3 H 3.5 0.03 2 1352 . 124 CYS C C 174.9 0.1 1 1353 . 124 CYS CA C 53.57 0.1 1 1354 . 124 CYS CB C 37.46 0.1 1 1355 . 124 CYS N N 118.03 0.01 1 1356 . 125 GLU H H 8.37 0.03 1 1357 . 125 GLU HA H 4.35 0.03 1 1358 . 125 GLU HB2 H 1.97 0.03 2 1359 . 125 GLU HB3 H 2.11 0.03 2 1360 . 125 GLU HG2 H 2.31 0.03 2 1361 . 125 GLU HG3 H 2.36 0.03 2 1362 . 125 GLU C C 175.34 0.1 1 1363 . 125 GLU CA C 56.39 0.1 1 1364 . 125 GLU CB C 30.08 0.1 1 1365 . 125 GLU CG C 36.12 0.1 1 1366 . 125 GLU N N 122.44 0.01 1 1367 . 126 GLU H H 8.01 0.03 1 1368 . 126 GLU HA H 4.12 0.03 1 1369 . 126 GLU HB2 H 1.9 0.03 2 1370 . 126 GLU HB3 H 2.05 0.03 2 1371 . 126 GLU HG2 H 2.22 0.03 1 1372 . 126 GLU HG3 H 2.22 0.03 1 1373 . 126 GLU CA C 57.8 0.1 1 1374 . 126 GLU CB C 30.65 0.1 1 1375 . 126 GLU CG C 36.53 0.1 1 1376 . 126 GLU N N 127.46 0.01 1 stop_ save_