data_19482 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; The Solution Structure of the Regulatory Domain of Tyrosine Hydroxylase ; _BMRB_accession_number 19482 _BMRB_flat_file_name bmr19482.str _Entry_type original _Submission_date 2013-09-08 _Accession_date 2013-09-08 _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 Zhang Shengnan . . 2 Huang Tao . . 3 Hinck Andrew . . 4 Fitzpatrick Paul . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 460 "13C chemical shifts" 358 "15N chemical shifts" 88 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2014-04-28 update BMRB 'update entry citation' 2014-01-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The Solution Structure of the Regulatory Domain of Tyrosine Hydroxylase' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 24361276 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Zhang Shengnan . . 2 Huang Tao . . 3 Hinck Andrew . . 4 Fitzpatrick Paul . . stop_ _Journal_abbreviation 'J. Mol. Biol.' _Journal_volume 426 _Journal_issue 7 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 1483 _Page_last 1497 _Year 2013 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Regulatory Domain of Tyrosine Hydroxylase' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Regulatory Domain of Tyrosine Hydroxylase' $RDTyrH65-159 stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_RDTyrH65-159 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common RDTyrH65-159 _Molecular_mass 10485.973 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 93 _Mol_residue_sequence ; NPLEAVVFEERDGNAVLNLL FSLRGTKPSSLSRAVKVFET FEAKIHHLETRPAQRPLAGS PHLEYFVRFEVPSGDLAALL SSVRRVSDDVRSA ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 67 ASN 2 68 PRO 3 69 LEU 4 70 GLU 5 71 ALA 6 72 VAL 7 73 VAL 8 74 PHE 9 75 GLU 10 76 GLU 11 77 ARG 12 78 ASP 13 79 GLY 14 80 ASN 15 81 ALA 16 82 VAL 17 83 LEU 18 84 ASN 19 85 LEU 20 86 LEU 21 87 PHE 22 88 SER 23 89 LEU 24 90 ARG 25 91 GLY 26 92 THR 27 93 LYS 28 94 PRO 29 95 SER 30 96 SER 31 97 LEU 32 98 SER 33 99 ARG 34 100 ALA 35 101 VAL 36 102 LYS 37 103 VAL 38 104 PHE 39 105 GLU 40 106 THR 41 107 PHE 42 108 GLU 43 109 ALA 44 110 LYS 45 111 ILE 46 112 HIS 47 113 HIS 48 114 LEU 49 115 GLU 50 116 THR 51 117 ARG 52 118 PRO 53 119 ALA 54 120 GLN 55 121 ARG 56 122 PRO 57 123 LEU 58 124 ALA 59 125 GLY 60 126 SER 61 127 PRO 62 128 HIS 63 129 LEU 64 130 GLU 65 131 TYR 66 132 PHE 67 133 VAL 68 134 ARG 69 135 PHE 70 136 GLU 71 137 VAL 72 138 PRO 73 139 SER 74 140 GLY 75 141 ASP 76 142 LEU 77 143 ALA 78 144 ALA 79 145 LEU 80 146 LEU 81 147 SER 82 148 SER 83 149 VAL 84 150 ARG 85 151 ARG 86 152 VAL 87 153 SER 88 154 ASP 89 155 ASP 90 156 VAL 91 157 ARG 92 158 SER 93 159 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-11-25 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 19480 regulatory_domain_of_tyrosine_hydroxylase 100.00 159 100.00 100.00 8.53e-58 BMRB 19481 Ser40_phosphorylated_regulatory_domain_of_tyrosine_hydroxylase 100.00 159 100.00 100.00 8.53e-58 PDB 2MDA "The Solution Structure Of The Regulatory Domain Of Tyrosine Hydroxylase" 100.00 95 100.00 100.00 1.91e-57 DBJ BAE24067 "unnamed protein product [Mus musculus]" 61.29 403 98.25 98.25 2.25e-27 GB AAA40434 "tyrosine hydroxylase [Mus musculus]" 100.00 498 98.92 100.00 2.04e-53 GB AAA42257 "tyrosine hydroxylase (EC 1.14.16.2) [Rattus norvegicus]" 100.00 498 100.00 100.00 9.40e-54 GB AAA42258 "tyrosine hydroxylase [Rattus norvegicus]" 100.00 498 100.00 100.00 9.40e-54 GB AAI56669 "Tyrosine hydroxylase [synthetic construct]" 100.00 498 98.92 100.00 2.04e-53 GB AAX55332 "chimeric tyrosine hydroxylase [synthetic construct]" 100.00 498 98.92 98.92 3.20e-53 REF NP_033403 "tyrosine 3-monooxygenase [Mus musculus]" 100.00 498 98.92 100.00 2.04e-53 REF NP_036872 "tyrosine 3-monooxygenase [Rattus norvegicus]" 100.00 498 100.00 100.00 9.40e-54 SP P04177 "RecName: Full=Tyrosine 3-monooxygenase; AltName: Full=Tyrosine 3-hydroxylase; Short=TH" 100.00 498 100.00 100.00 9.40e-54 SP P24529 "RecName: Full=Tyrosine 3-monooxygenase; AltName: Full=Tyrosine 3-hydroxylase; Short=TH" 100.00 498 98.92 100.00 2.04e-53 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RDTyrH65-159 'Norway rat' 10116 Eukaryota Metazoa Rattus norvegicus 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 $RDTyrH65-159 'recombinant technology' . Escherichia coli . pETNTERM stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details '1 M leupeptin and 1 M pepstatin A were added as protease inhibitor' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RDTyrH65-159 0.8 mM '[U-95% 15N]' 'sodium phosphate' 50 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % '[U-100% 2H]' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details '1 M leupeptin and 1 M pepstatin A were added as protease inhibitor' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RDTyrH65-159 1.0-1.2 mM '[U-95% 13C; U-95% 15N]' 'sodium phosphate' 50 mM 'natural abundance' D2O 5 % '[U-100% 2H]' h2O 95 % '[U-100% 2H]' stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details '1 M leupeptin and 1 M pepstatin A were added as protease inhibitor' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RDTyrH65-159 0.9 mM 'natural abundance' $RDTyrH65-159 0.9 mM '[U-2H; U-15N]' 'sodium phosphate' 50 mM 'natural abundance' D2O 5 % '[U-100% 2H]' H2O 95 % '[U-100% 2H]' stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details '1 M leupeptin and 1 M pepstatin A were added as protease inhibitor' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RDTyrH65-159 0.8 mM '[U-95% 15N]' 'sodium phosphate' 50 mM 'natural abundance' D2O 5 % '[U-100% 2H]' 'Pf1 phage' 8 mg/mL 'natural abundance' H2O 95 % '[U-100% 2H]' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ save_ModelFree _Saveframe_category software _Name ModelFree _Version . loop_ _Vendor _Address _Electronic_address Palmer . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_NMRDraw _Saveframe_category software _Name NMRDraw _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'Delaglio, Grzesiek, Vuister, Zhu, Pfeifer and Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_PECAN _Saveframe_category software _Name PECAN _Version . loop_ _Vendor _Address _Electronic_address 'Eghbalnia, Wang, Bahrami, Assadi, and Markley' . . stop_ loop_ _Task 'chemical shift calculation' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version . loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_ProcheckNMR _Saveframe_category software _Name ProcheckNMR _Version . loop_ _Vendor _Address _Electronic_address 'Laskowski and MacArthur' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_2D_1H-15N_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_C(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D C(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 save_ save_3D_HNCA_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_2 save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_2 save_ save_3D_HN(CO)CA_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HN(CO)CA' _Sample_label $sample_2 save_ save_3D_H(CCO)NH_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_2 save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_2 save_ save_3D_HNHA_13 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_14 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_15 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_3 save_ save_3D_1H-13C_NOESY_16 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_2D_IPAP-HSQC_17 _Saveframe_category NMR_applied_experiment _Experiment_name '2D IPAP-HSQC' _Sample_label $sample_4 save_ save_T1_18 _Saveframe_category NMR_applied_experiment _Experiment_name T1 _Sample_label $sample_1 save_ save_T2_19 _Saveframe_category NMR_applied_experiment _Experiment_name T2 _Sample_label $sample_1 save_ save_Relax_NOE_20 _Saveframe_category NMR_applied_experiment _Experiment_name Relax_NOE _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 0.11 . M pH 7 . pH pressure 1 . atm temperature 300 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _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 DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 na indirect . . . 0.101329118 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_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '3D CBCA(CO)NH' '3D C(CO)NH' '3D HNCO' '3D HNCA' '3D HNCACB' '3D HBHA(CO)NH' '3D HN(CO)CA' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Regulatory Domain of Tyrosine Hydroxylase' _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 67 1 ASN HA H 4.9990 0.02 1 2 67 1 ASN HB2 H 2.7800 0.02 2 3 67 1 ASN HB3 H 2.9000 0.02 2 4 67 1 ASN HD21 H 7.7600 0.02 2 5 67 1 ASN HD22 H 7.0200 0.02 2 6 67 1 ASN CA C 50.8690 0.30 1 7 67 1 ASN CB C 38.9700 0.30 1 8 67 1 ASN ND2 N 113.2000 0.30 1 9 68 2 PRO HA H 4.3560 0.02 1 10 68 2 PRO HB2 H 2.3140 0.02 2 11 68 2 PRO HB3 H 1.8550 0.02 2 12 68 2 PRO HG2 H 2.0230 0.02 2 13 68 2 PRO HG3 H 1.9500 0.02 2 14 68 2 PRO HD2 H 3.8810 0.02 2 15 68 2 PRO HD3 H 3.8150 0.02 2 16 68 2 PRO C C 177.0950 0.30 1 17 68 2 PRO CA C 64.2570 0.30 1 18 68 2 PRO CB C 32.3880 0.30 1 19 68 2 PRO CG C 27.5510 0.30 1 20 68 2 PRO CD C 51.0260 0.30 1 21 69 3 LEU H H 8.0790 0.02 1 22 69 3 LEU HA H 4.2380 0.02 1 23 69 3 LEU HB2 H 1.6800 0.02 2 24 69 3 LEU HG H 1.5430 0.02 1 25 69 3 LEU HD1 H 0.8680 0.02 2 26 69 3 LEU HD2 H 0.7130 0.02 2 27 69 3 LEU C C 177.0950 0.30 1 28 69 3 LEU CA C 54.8670 0.30 1 29 69 3 LEU CB C 41.6360 0.30 1 30 69 3 LEU CG C 27.4600 0.30 1 31 69 3 LEU CD1 C 25.0150 0.30 2 32 69 3 LEU CD2 C 23.5650 0.30 2 33 69 3 LEU N N 118.3480 0.30 1 34 70 4 GLU H H 7.7030 0.02 1 35 70 4 GLU HA H 4.0670 0.02 1 36 70 4 GLU HB2 H 2.0140 0.02 1 37 70 4 GLU HG2 H 2.2480 0.02 2 38 70 4 GLU C C 176.2120 0.30 1 39 70 4 GLU CA C 57.8490 0.30 1 40 70 4 GLU CB C 30.1330 0.30 1 41 70 4 GLU CG C 36.2920 0.30 1 42 70 4 GLU N N 121.1340 0.30 1 43 71 5 ALA H H 8.3740 0.02 1 44 71 5 ALA HA H 4.2420 0.02 1 45 71 5 ALA HB H 1.4660 0.02 1 46 71 5 ALA C C 176.8870 0.30 1 47 71 5 ALA CA C 52.8620 0.30 1 48 71 5 ALA CB C 18.8410 0.30 1 49 71 5 ALA N N 123.5250 0.30 1 50 72 6 VAL H H 7.8340 0.02 1 51 72 6 VAL HA H 4.2580 0.02 1 52 72 6 VAL HB H 2.0150 0.02 1 53 72 6 VAL HG2 H 0.8460 0.02 2 54 72 6 VAL C C 175.0180 0.30 1 55 72 6 VAL CA C 61.9370 0.30 1 56 72 6 VAL CB C 33.0660 0.30 1 57 72 6 VAL CG2 C 21.7000 0.30 2 58 72 6 VAL N N 119.6830 0.30 1 59 73 7 VAL H H 8.1900 0.02 1 60 73 7 VAL HA H 4.2120 0.02 1 61 73 7 VAL HB H 1.9630 0.02 1 62 73 7 VAL HG2 H 0.8960 0.02 2 63 73 7 VAL C C 173.3050 0.30 1 64 73 7 VAL CA C 61.8370 0.30 1 65 73 7 VAL CB C 32.9030 0.30 1 66 73 7 VAL CG2 C 20.5070 0.30 2 67 73 7 VAL N N 125.6870 0.30 1 68 74 8 PHE H H 7.9820 0.02 1 69 74 8 PHE HA H 5.0600 0.02 1 70 74 8 PHE HB2 H 2.8500 0.02 2 71 74 8 PHE HD2 H 6.8750 0.02 3 72 74 8 PHE HE2 H 7.2500 0.02 3 73 74 8 PHE C C 173.3570 0.30 1 74 74 8 PHE CA C 55.4700 0.30 1 75 74 8 PHE CB C 42.1350 0.30 1 76 74 8 PHE N N 120.6570 0.30 1 77 75 9 GLU H H 8.5120 0.02 1 78 75 9 GLU HA H 4.5590 0.02 1 79 75 9 GLU HB2 H 2.0100 0.02 2 80 75 9 GLU HB3 H 1.8790 0.02 2 81 75 9 GLU HG2 H 2.0910 0.02 2 82 75 9 GLU HG3 H 2.2010 0.02 2 83 75 9 GLU C C 174.9660 0.30 1 84 75 9 GLU CA C 54.7760 0.30 1 85 75 9 GLU CB C 32.5560 0.30 1 86 75 9 GLU CG C 36.2590 0.30 1 87 75 9 GLU N N 120.5330 0.30 1 88 76 10 GLU H H 8.7790 0.02 1 89 76 10 GLU HA H 5.2760 0.02 1 90 76 10 GLU HB2 H 2.0460 0.02 2 91 76 10 GLU HB3 H 1.9030 0.02 2 92 76 10 GLU HG2 H 2.1240 0.02 2 93 76 10 GLU HG3 H 2.2280 0.02 2 94 76 10 GLU C C 176.0000 0.30 1 95 76 10 GLU CA C 55.7020 0.30 1 96 76 10 GLU CB C 32.0930 0.30 1 97 76 10 GLU CG C 37.3010 0.30 1 98 76 10 GLU N N 124.1910 0.30 1 99 77 11 ARG H H 9.0720 0.02 1 100 77 11 ARG HA H 4.5000 0.02 1 101 77 11 ARG HB2 H 1.6260 0.02 2 102 77 11 ARG HB3 H 1.7370 0.02 2 103 77 11 ARG HG2 H 1.5450 0.02 2 104 77 11 ARG HG3 H 1.4440 0.02 2 105 77 11 ARG HD2 H 3.1520 0.02 2 106 77 11 ARG HD3 H 3.0870 0.02 2 107 77 11 ARG C C 175.4860 0.30 1 108 77 11 ARG CA C 55.7020 0.30 1 109 77 11 ARG CB C 32.3240 0.30 1 110 77 11 ARG CG C 26.5060 0.30 1 111 77 11 ARG CD C 43.5830 0.30 1 112 77 11 ARG N N 125.3430 0.30 1 113 78 12 ASP H H 9.3020 0.02 1 114 78 12 ASP HA H 4.2760 0.02 1 115 78 12 ASP HB2 H 2.8900 0.02 2 116 78 12 ASP HB3 H 2.5890 0.02 2 117 78 12 ASP C C 175.2780 0.30 1 118 78 12 ASP CA C 55.8020 0.30 1 119 78 12 ASP CB C 40.1280 0.30 1 120 78 12 ASP N N 126.3470 0.30 1 121 79 13 GLY H H 8.6740 0.02 1 122 79 13 GLY HA2 H 4.2030 0.02 2 123 79 13 GLY HA3 H 3.7550 0.02 2 124 79 13 GLY C C 173.7720 0.30 1 125 79 13 GLY CA C 45.4020 0.30 1 126 79 13 GLY N N 104.8290 0.30 1 127 80 14 ASN H H 8.1100 0.02 1 128 80 14 ASN HA H 5.2560 0.02 1 129 80 14 ASN HB2 H 2.3580 0.02 2 130 80 14 ASN HB3 H 2.7650 0.02 2 131 80 14 ASN HD21 H 7.8100 0.02 2 132 80 14 ASN HD22 H 6.7200 0.02 2 133 80 14 ASN C C 173.7720 0.30 1 134 80 14 ASN CA C 52.1140 0.30 1 135 80 14 ASN CB C 40.6570 0.30 1 136 80 14 ASN N N 119.3480 0.30 1 137 80 14 ASN ND2 N 112.4150 0.30 1 138 81 15 ALA H H 9.2550 0.02 1 139 81 15 ALA HA H 5.0620 0.02 1 140 81 15 ALA HB H 0.9370 0.02 1 141 81 15 ALA C C 175.5890 0.30 1 142 81 15 ALA CA C 50.7620 0.30 1 143 81 15 ALA CB C 21.7930 0.30 1 144 81 15 ALA N N 124.3430 0.30 1 145 82 16 VAL H H 8.8900 0.02 1 146 82 16 VAL HA H 4.7450 0.02 1 147 82 16 VAL HB H 1.8070 0.02 1 148 82 16 VAL HG1 H 0.6610 0.02 2 149 82 16 VAL HG2 H 0.7470 0.02 2 150 82 16 VAL C C 175.6930 0.30 1 151 82 16 VAL CA C 60.8570 0.30 1 152 82 16 VAL CB C 33.4820 0.30 1 153 82 16 VAL CG1 C 20.6190 0.30 2 154 82 16 VAL CG2 C 21.1000 0.30 2 155 82 16 VAL N N 121.2190 0.30 1 156 83 17 LEU H H 8.3670 0.02 1 157 83 17 LEU HA H 4.6800 0.02 1 158 83 17 LEU HB2 H 1.7270 0.02 2 159 83 17 LEU HB3 H 1.5300 0.02 2 160 83 17 LEU HG H 1.0680 0.02 1 161 83 17 LEU HD1 H 0.6560 0.02 2 162 83 17 LEU HD2 H 0.3430 0.02 2 163 83 17 LEU C C 172.2150 0.30 1 164 83 17 LEU CA C 55.7160 0.30 1 165 83 17 LEU CB C 44.4760 0.30 1 166 83 17 LEU CG C 27.4640 0.30 1 167 83 17 LEU CD1 C 27.6040 0.30 2 168 83 17 LEU CD2 C 25.6000 0.30 2 169 83 17 LEU N N 125.9500 0.30 1 170 84 18 ASN H H 8.2720 0.02 1 171 84 18 ASN HA H 5.5680 0.02 1 172 84 18 ASN HB2 H 2.3530 0.02 2 173 84 18 ASN HB3 H 2.8390 0.02 2 174 84 18 ASN HD21 H 7.5400 0.02 2 175 84 18 ASN HD22 H 6.8100 0.02 2 176 84 18 ASN C C 175.0180 0.30 1 177 84 18 ASN CA C 50.6310 0.30 1 178 84 18 ASN CB C 41.0690 0.30 1 179 84 18 ASN N N 115.7060 0.30 1 180 84 18 ASN ND2 N 112.0000 0.30 1 181 85 19 LEU H H 9.2220 0.02 1 182 85 19 LEU HA H 5.1150 0.02 1 183 85 19 LEU HB2 H 1.6320 0.02 2 184 85 19 LEU HB3 H 1.7970 0.02 2 185 85 19 LEU HG H 1.8820 0.02 1 186 85 19 LEU HD1 H 0.9000 0.02 2 187 85 19 LEU HD2 H 0.8600 0.02 2 188 85 19 LEU C C 173.9800 0.30 1 189 85 19 LEU CA C 53.6260 0.30 1 190 85 19 LEU CB C 48.7210 0.30 1 191 85 19 LEU CG C 26.9550 0.30 1 192 85 19 LEU CD1 C 24.5000 0.30 2 193 85 19 LEU CD2 C 25.4000 0.30 2 194 85 19 LEU N N 123.2300 0.30 1 195 86 20 LEU H H 8.9920 0.02 1 196 86 20 LEU HA H 5.8020 0.02 1 197 86 20 LEU HB2 H 1.4390 0.02 2 198 86 20 LEU HB3 H 1.4690 0.02 2 199 86 20 LEU HG H 1.5860 0.02 1 200 86 20 LEU HD1 H 0.9130 0.02 2 201 86 20 LEU HD2 H 0.9750 0.02 2 202 86 20 LEU C C 176.1600 0.30 1 203 86 20 LEU CA C 53.4630 0.30 1 204 86 20 LEU CB C 47.2860 0.30 1 205 86 20 LEU CG C 27.7050 0.30 1 206 86 20 LEU CD1 C 25.7000 0.30 2 207 86 20 LEU CD2 C 25.3960 0.30 2 208 86 20 LEU N N 122.4460 0.30 1 209 87 21 PHE H H 8.5970 0.02 1 210 87 21 PHE HA H 5.2740 0.02 1 211 87 21 PHE HB2 H 3.1020 0.02 2 212 87 21 PHE HB3 H 3.4000 0.02 2 213 87 21 PHE HD1 H 6.8660 0.02 3 214 87 21 PHE HE1 H 6.9700 0.02 3 215 87 21 PHE C C 173.0450 0.30 1 216 87 21 PHE CA C 56.6650 0.30 1 217 87 21 PHE CB C 41.7800 0.30 1 218 87 21 PHE N N 114.2940 0.30 1 219 88 22 SER H H 9.3820 0.02 1 220 88 22 SER HA H 5.2340 0.02 1 221 88 22 SER HB2 H 4.1510 0.02 2 222 88 22 SER HB3 H 4.0440 0.02 2 223 88 22 SER C C 173.8700 0.30 1 224 88 22 SER CA C 56.6110 0.30 1 225 88 22 SER CB C 66.6030 0.30 1 226 88 22 SER N N 115.3770 0.30 1 227 89 23 LEU H H 9.1960 0.02 1 228 89 23 LEU HA H 5.0000 0.02 1 229 89 23 LEU HB2 H 1.7030 0.02 2 230 89 23 LEU HB3 H 1.8540 0.02 2 231 89 23 LEU HD1 H 0.8720 0.02 2 232 89 23 LEU HD2 H 0.7520 0.02 2 233 89 23 LEU C C 176.9900 0.30 1 234 89 23 LEU CA C 53.7620 0.30 1 235 89 23 LEU CB C 42.4000 0.30 1 236 89 23 LEU CD1 C 26.0000 0.30 2 237 89 23 LEU CD2 C 26.0000 0.30 2 238 89 23 LEU N N 122.4010 0.30 1 239 90 24 ARG H H 8.4710 0.02 1 240 90 24 ARG HA H 4.3660 0.02 1 241 90 24 ARG HB2 H 1.6790 0.02 2 242 90 24 ARG HB3 H 1.8250 0.02 2 243 90 24 ARG HG2 H 1.5410 0.02 2 244 90 24 ARG HD2 H 3.1500 0.02 2 245 90 24 ARG C C 176.9910 0.30 1 246 90 24 ARG CA C 56.4000 0.30 1 247 90 24 ARG CB C 31.3000 0.30 1 248 90 24 ARG CG C 27.6400 0.30 1 249 90 24 ARG CD C 43.5770 0.30 1 250 90 24 ARG N N 120.8420 0.30 1 251 91 25 GLY H H 8.4230 0.02 1 252 91 25 GLY HA2 H 3.9800 0.02 2 253 91 25 GLY HA3 H 4.1270 0.02 2 254 91 25 GLY C C 174.0320 0.30 1 255 91 25 GLY CA C 45.3210 0.30 1 256 91 25 GLY N N 109.0680 0.30 1 257 92 26 THR H H 7.5030 0.02 1 258 92 26 THR HA H 4.3200 0.02 1 259 92 26 THR HB H 4.0500 0.02 1 260 92 26 THR HG2 H 1.1500 0.02 1 261 92 26 THR C C 173.5130 0.30 1 262 92 26 THR CA C 61.1080 0.30 1 263 92 26 THR CB C 71.0000 0.30 1 264 92 26 THR CG2 C 21.4850 0.30 1 265 92 26 THR N N 113.5250 0.30 1 266 95 29 SER H H 8.8510 0.02 1 267 95 29 SER HA H 4.4670 0.02 1 268 95 29 SER HB2 H 3.8620 0.02 2 269 95 29 SER C C 173.9800 0.30 1 270 95 29 SER CA C 57.9150 0.30 1 271 95 29 SER CB C 63.3000 0.30 1 272 96 30 SER H H 7.8780 0.02 1 273 96 30 SER HA H 4.6200 0.02 1 274 96 30 SER HB2 H 3.9250 0.02 2 275 96 30 SER HB3 H 3.6990 0.02 2 276 96 30 SER C C 174.3950 0.30 1 277 96 30 SER CA C 56.9330 0.30 1 278 96 30 SER CB C 64.4640 0.30 1 279 96 30 SER N N 117.1320 0.30 1 280 97 31 LEU H H 8.6700 0.02 1 281 97 31 LEU HA H 3.9760 0.02 1 282 97 31 LEU HB2 H 1.7720 0.02 2 283 97 31 LEU HB3 H 1.2250 0.02 2 284 97 31 LEU HG H 1.2560 0.02 1 285 97 31 LEU HD1 H 0.7400 0.02 2 286 97 31 LEU HD2 H 0.3150 0.02 2 287 97 31 LEU CA C 57.8390 0.30 1 288 97 31 LEU CB C 40.1050 0.30 1 289 97 31 LEU CG C 27.3920 0.30 1 290 97 31 LEU CD1 C 24.8540 0.30 2 291 97 31 LEU CD2 C 21.4810 0.30 2 292 97 31 LEU N N 125.2380 0.30 1 293 98 32 SER H H 9.9560 0.02 1 294 98 32 SER HA H 3.4350 0.02 1 295 98 32 SER HB2 H 3.6470 0.02 2 296 98 32 SER C C 176.8350 0.30 1 297 98 32 SER CA C 62.7470 0.30 1 298 98 32 SER CB C 61.0650 0.30 1 299 98 32 SER N N 117.0770 0.30 1 300 99 33 ARG H H 7.4520 0.02 1 301 99 33 ARG HA H 3.8720 0.02 1 302 99 33 ARG HB2 H 1.8570 0.02 2 303 99 33 ARG HB3 H 1.7830 0.02 2 304 99 33 ARG HG2 H 1.6740 0.02 2 305 99 33 ARG HG3 H 1.5210 0.02 2 306 99 33 ARG HD2 H 3.1740 0.02 2 307 99 33 ARG C C 178.3930 0.30 1 308 99 33 ARG CA C 59.2990 0.30 1 309 99 33 ARG CB C 30.1390 0.30 1 310 99 33 ARG CG C 27.0100 0.30 1 311 99 33 ARG CD C 44.4780 0.30 1 312 99 33 ARG N N 121.9530 0.30 1 313 100 34 ALA H H 7.6400 0.02 1 314 100 34 ALA HA H 3.9040 0.02 1 315 100 34 ALA HB H 1.1990 0.02 1 316 100 34 ALA C C 178.9640 0.30 1 317 100 34 ALA CA C 55.2190 0.30 1 318 100 34 ALA CB C 18.0020 0.30 1 319 100 34 ALA N N 121.4670 0.30 1 320 101 35 VAL H H 8.5100 0.02 1 321 101 35 VAL HA H 3.6890 0.02 1 322 101 35 VAL HB H 1.8910 0.02 1 323 101 35 VAL HG2 H 0.7630 0.02 2 324 101 35 VAL C C 178.0810 0.30 1 325 101 35 VAL CA C 66.5980 0.30 1 326 101 35 VAL CB C 31.1000 0.30 1 327 101 35 VAL CG2 C 21.8000 0.30 2 328 101 35 VAL N N 114.3000 0.30 1 329 102 36 LYS H H 8.0400 0.02 1 330 102 36 LYS HA H 4.0810 0.02 1 331 102 36 LYS HB2 H 1.8890 0.02 2 332 102 36 LYS HG2 H 1.4330 0.02 2 333 102 36 LYS HD2 H 1.6270 0.02 2 334 102 36 LYS HD3 H 1.6970 0.02 2 335 102 36 LYS HE2 H 2.8380 0.02 2 336 102 36 LYS HE3 H 2.9370 0.02 2 337 102 36 LYS C C 178.4970 0.30 1 338 102 36 LYS CA C 58.4550 0.30 1 339 102 36 LYS CB C 32.3470 0.30 1 340 102 36 LYS CG C 24.9140 0.30 1 341 102 36 LYS CD C 29.2020 0.30 1 342 102 36 LYS CE C 42.0660 0.30 1 343 102 36 LYS N N 119.9000 0.30 1 344 103 37 VAL H H 7.3340 0.02 1 345 103 37 VAL HA H 3.5600 0.02 1 346 103 37 VAL HB H 1.8590 0.02 1 347 103 37 VAL HG1 H 0.8470 0.02 2 348 103 37 VAL HG2 H 0.5720 0.02 2 349 103 37 VAL C C 177.7180 0.30 1 350 103 37 VAL CA C 67.2650 0.30 1 351 103 37 VAL CB C 31.0600 0.30 1 352 103 37 VAL CG1 C 22.8000 0.30 2 353 103 37 VAL CG2 C 22.7700 0.30 2 354 103 37 VAL N N 119.4500 0.30 1 355 104 38 PHE H H 6.9330 0.02 1 356 104 38 PHE HA H 3.6990 0.02 1 357 104 38 PHE HB2 H 2.8020 0.02 2 358 104 38 PHE HB3 H 3.1650 0.02 2 359 104 38 PHE HD2 H 6.7400 0.02 3 360 104 38 PHE HE2 H 6.7000 0.02 3 361 104 38 PHE C C 177.9800 0.30 1 362 104 38 PHE CA C 62.4170 0.30 1 363 104 38 PHE CB C 37.8420 0.30 1 364 104 38 PHE N N 115.6450 0.30 1 365 105 39 GLU H H 7.6990 0.02 1 366 105 39 GLU HA H 4.2100 0.02 1 367 105 39 GLU HB2 H 2.4400 0.02 2 368 105 39 GLU C C 181.0930 0.30 1 369 105 39 GLU CA C 58.5000 0.30 1 370 105 39 GLU N N 117.4440 0.30 1 371 106 40 THR H H 8.7220 0.02 1 372 106 40 THR HA H 3.7850 0.02 1 373 106 40 THR HB H 4.2020 0.02 1 374 106 40 THR HG2 H 0.7380 0.02 1 375 106 40 THR C C 175.0700 0.30 1 376 106 40 THR CA C 66.5260 0.30 1 377 106 40 THR CB C 68.9650 0.30 1 378 106 40 THR CG2 C 20.7000 0.30 1 379 106 40 THR N N 119.3000 0.30 1 380 107 41 PHE H H 7.1940 0.02 1 381 107 41 PHE HA H 4.3060 0.02 1 382 107 41 PHE HB2 H 2.4840 0.02 2 383 107 41 PHE HB3 H 3.3520 0.02 2 384 107 41 PHE HD2 H 7.3470 0.02 3 385 107 41 PHE HE2 H 7.1600 0.02 3 386 107 41 PHE C C 173.1390 0.30 1 387 107 41 PHE CA C 59.1530 0.30 1 388 107 41 PHE CB C 39.8470 0.30 1 389 107 41 PHE N N 117.0040 0.30 1 390 108 42 GLU H H 7.9470 0.02 1 391 108 42 GLU HA H 3.8720 0.02 1 392 108 42 GLU HB2 H 2.1410 0.02 2 393 108 42 GLU HB3 H 2.2030 0.02 2 394 108 42 GLU HG2 H 2.1990 0.02 2 395 108 42 GLU HG3 H 2.1410 0.02 2 396 108 42 GLU C C 177.1470 0.30 1 397 108 42 GLU CA C 57.2060 0.30 1 398 108 42 GLU CB C 26.6530 0.30 1 399 108 42 GLU CG C 36.7220 0.30 1 400 108 42 GLU N N 115.0190 0.30 1 401 109 43 ALA H H 8.2500 0.02 1 402 109 43 ALA HA H 4.7750 0.02 1 403 109 43 ALA HB H 1.4250 0.02 1 404 109 43 ALA CA C 52.1140 0.30 1 405 109 43 ALA CB C 20.2880 0.30 1 406 109 43 ALA N N 118.9810 0.30 1 407 110 44 LYS H H 8.7810 0.02 1 408 110 44 LYS HA H 4.5850 0.02 1 409 110 44 LYS HB2 H 1.7550 0.02 2 410 110 44 LYS HG2 H 1.1880 0.02 2 411 110 44 LYS HG3 H 1.4100 0.02 2 412 110 44 LYS HD2 H 1.6250 0.02 2 413 110 44 LYS C C 176.0050 0.30 1 414 110 44 LYS CA C 54.9410 0.30 1 415 110 44 LYS CB C 33.6000 0.30 1 416 110 44 LYS CG C 24.6860 0.30 1 417 110 44 LYS CD C 29.5470 0.30 1 418 110 44 LYS N N 122.5580 0.30 1 419 111 45 ILE H H 8.7350 0.02 1 420 111 45 ILE HA H 3.9420 0.02 1 421 111 45 ILE HB H 1.8310 0.02 1 422 111 45 ILE HG12 H 1.4770 0.02 2 423 111 45 ILE HG13 H 1.4420 0.02 2 424 111 45 ILE HG2 H 0.7000 0.02 1 425 111 45 ILE HD1 H 0.5080 0.02 1 426 111 45 ILE C C 175.8490 0.30 1 427 111 45 ILE CA C 62.4480 0.30 1 428 111 45 ILE CB C 37.9550 0.30 1 429 111 45 ILE CG1 C 27.7050 0.30 1 430 111 45 ILE CG2 C 17.0480 0.30 1 431 111 45 ILE CD1 C 11.8400 0.30 1 432 111 45 ILE N N 126.5680 0.30 1 433 112 46 HIS H H 9.3880 0.02 1 434 112 46 HIS HA H 4.7050 0.02 1 435 112 46 HIS HB2 H 3.2130 0.02 2 436 112 46 HIS HB3 H 2.6750 0.02 2 437 112 46 HIS C C 175.8490 0.30 1 438 112 46 HIS CA C 57.1930 0.30 1 439 112 46 HIS CB C 32.5560 0.30 1 440 112 46 HIS N N 127.6480 0.30 1 441 113 47 HIS H H 8.0170 0.02 1 442 113 47 HIS HA H 4.8550 0.02 1 443 113 47 HIS HB2 H 3.2300 0.02 2 444 113 47 HIS HB3 H 2.7400 0.02 2 445 113 47 HIS HD2 H 6.7340 0.02 1 446 113 47 HIS C C 171.6440 0.30 1 447 113 47 HIS CA C 56.6220 0.30 1 448 113 47 HIS CB C 34.8970 0.30 1 449 113 47 HIS N N 116.8680 0.30 1 450 114 48 LEU H H 8.0800 0.02 1 451 114 48 LEU HA H 5.5210 0.02 1 452 114 48 LEU HB2 H 1.4940 0.02 2 453 114 48 LEU HB3 H 1.4200 0.02 2 454 114 48 LEU HG H 1.5650 0.02 1 455 114 48 LEU HD1 H 0.7390 0.02 2 456 114 48 LEU HD2 H 0.7770 0.02 2 457 114 48 LEU C C 174.3430 0.30 1 458 114 48 LEU CA C 54.4000 0.30 1 459 114 48 LEU CB C 46.9420 0.30 1 460 114 48 LEU CG C 27.2050 0.30 1 461 114 48 LEU CD1 C 25.9270 0.30 2 462 114 48 LEU CD2 C 24.5790 0.30 2 463 114 48 LEU N N 129.8200 0.30 1 464 115 49 GLU H H 9.3000 0.02 1 465 115 49 GLU HA H 5.4870 0.02 1 466 115 49 GLU HB2 H 2.2120 0.02 2 467 115 49 GLU HB3 H 2.3330 0.02 2 468 115 49 GLU HG2 H 2.4670 0.02 2 469 115 49 GLU HG3 H 2.1950 0.02 2 470 115 49 GLU CA C 54.8950 0.30 1 471 115 49 GLU CB C 33.3000 0.30 1 472 115 49 GLU CG C 35.9990 0.30 1 473 115 49 GLU N N 119.8090 0.30 1 474 116 50 THR H H 8.1900 0.02 1 475 116 50 THR HA H 4.8270 0.02 1 476 116 50 THR HB H 4.0380 0.02 1 477 116 50 THR HG2 H 0.8710 0.02 1 478 116 50 THR C C 175.1220 0.30 1 479 116 50 THR CA C 59.2740 0.30 1 480 116 50 THR CB C 71.0850 0.30 1 481 116 50 THR CG2 C 23.0940 0.30 1 482 116 50 THR N N 111.4030 0.30 1 483 117 51 ARG H H 8.8600 0.02 1 484 117 51 ARG HA H 4.9880 0.02 1 485 117 51 ARG HB2 H 2.6130 0.02 2 486 117 51 ARG HG2 H 2.4540 0.02 2 487 117 51 ARG HD2 H 3.7820 0.02 2 488 117 51 ARG HD3 H 3.5180 0.02 2 489 117 51 ARG C C 172.7340 0.30 1 490 117 51 ARG CA C 53.8290 0.30 1 491 117 51 ARG CB C 33.0840 0.30 1 492 117 51 ARG CG C 23.8740 0.30 1 493 117 51 ARG N N 120.2000 0.30 1 494 118 52 PRO HA H 4.4620 0.02 1 495 118 52 PRO HB2 H 2.2410 0.02 2 496 118 52 PRO HB3 H 1.7890 0.02 2 497 118 52 PRO HG2 H 2.0400 0.02 2 498 118 52 PRO HG3 H 1.9500 0.02 2 499 118 52 PRO HD2 H 3.5800 0.02 2 500 118 52 PRO HD3 H 3.8000 0.02 2 501 118 52 PRO C C 177.0430 0.30 1 502 118 52 PRO CA C 63.1080 0.30 1 503 118 52 PRO CB C 31.8610 0.30 1 504 118 52 PRO CG C 27.6950 0.30 1 505 118 52 PRO CD C 50.3780 0.30 1 506 119 53 ALA H H 8.3350 0.02 1 507 119 53 ALA HA H 4.0980 0.02 1 508 119 53 ALA HB H 0.9390 0.02 1 509 119 53 ALA C C 177.1470 0.30 1 510 119 53 ALA CA C 52.1140 0.30 1 511 119 53 ALA CB C 19.2470 0.30 1 512 119 53 ALA N N 125.9580 0.30 1 513 120 54 GLN H H 8.3760 0.02 1 514 120 54 GLN HA H 4.1330 0.02 1 515 120 54 GLN HB2 H 1.9140 0.02 2 516 120 54 GLN HB3 H 1.9840 0.02 2 517 120 54 GLN HG2 H 2.3050 0.02 2 518 120 54 GLN HG3 H 2.3540 0.02 2 519 120 54 GLN HE21 H 7.5200 0.02 2 520 120 54 GLN HE22 H 6.7900 0.02 2 521 120 54 GLN C C 176.0050 0.30 1 522 120 54 GLN CA C 56.9750 0.30 1 523 120 54 GLN CB C 29.4310 0.30 1 524 120 54 GLN CG C 33.8500 0.30 1 525 120 54 GLN N N 120.4970 0.30 1 526 120 54 GLN NE2 N 112.5000 0.30 1 527 121 55 ARG H H 8.3880 0.02 1 528 121 55 ARG HA H 4.6030 0.02 1 529 121 55 ARG HB2 H 1.7880 0.02 2 530 121 55 ARG HB3 H 1.6570 0.02 2 531 121 55 ARG HG2 H 1.5350 0.02 2 532 121 55 ARG HD2 H 3.1400 0.02 2 533 121 55 ARG C C 173.5650 0.30 1 534 121 55 ARG CA C 53.7120 0.30 1 535 121 55 ARG CB C 30.3000 0.30 1 536 121 55 ARG CG C 27.1560 0.30 1 537 121 55 ARG CD C 43.6000 0.30 1 538 121 55 ARG N N 121.1930 0.30 1 539 122 56 PRO HA H 4.3540 0.02 1 540 122 56 PRO HB2 H 1.8720 0.02 2 541 122 56 PRO HB3 H 2.1130 0.02 2 542 122 56 PRO HG2 H 1.9120 0.02 2 543 122 56 PRO HD2 H 3.5590 0.02 2 544 122 56 PRO CA C 63.2750 0.30 1 545 122 56 PRO CB C 31.8610 0.30 1 546 122 56 PRO CG C 27.1160 0.30 1 547 122 56 PRO CD C 50.4940 0.30 1 548 123 57 LEU H H 8.4420 0.02 1 549 123 57 LEU HA H 4.2890 0.02 1 550 123 57 LEU HB2 H 1.5500 0.02 2 551 123 57 LEU HB3 H 1.6100 0.02 2 552 123 57 LEU HG H 1.6020 0.02 1 553 123 57 LEU HD1 H 0.8850 0.02 2 554 123 57 LEU HD2 H 0.8320 0.02 2 555 123 57 LEU C C 177.0430 0.30 1 556 123 57 LEU CA C 55.3150 0.30 1 557 123 57 LEU CB C 42.6070 0.30 1 558 123 57 LEU CG C 27.0600 0.30 1 559 123 57 LEU CD1 C 25.0360 0.30 2 560 123 57 LEU CD2 C 23.5400 0.30 2 561 123 57 LEU N N 121.8850 0.30 1 562 124 58 ALA H H 8.2940 0.02 1 563 124 58 ALA HA H 4.2320 0.02 1 564 124 58 ALA HB H 1.3680 0.02 1 565 124 58 ALA C C 178.2890 0.30 1 566 124 58 ALA CA C 53.1560 0.30 1 567 124 58 ALA CB C 19.1340 0.30 1 568 124 58 ALA N N 124.4460 0.30 1 569 125 59 GLY H H 8.4660 0.02 1 570 125 59 GLY HA2 H 4.0470 0.02 2 571 125 59 GLY HA3 H 3.8040 0.02 2 572 125 59 GLY C C 173.9280 0.30 1 573 125 59 GLY CA C 45.5310 0.30 1 574 125 59 GLY N N 108.4920 0.30 1 575 126 60 SER H H 7.9530 0.02 1 576 126 60 SER HA H 4.8820 0.02 1 577 126 60 SER HB2 H 3.9270 0.02 2 578 126 60 SER HB3 H 3.7910 0.02 2 579 126 60 SER C C 172.0600 0.30 1 580 126 60 SER CA C 56.6220 0.30 1 581 126 60 SER CB C 63.5580 0.30 1 582 126 60 SER N N 116.2380 0.30 1 583 127 61 PRO HA H 4.5320 0.02 1 584 127 61 PRO HB2 H 2.3100 0.02 2 585 127 61 PRO HB3 H 1.9630 0.02 2 586 127 61 PRO HG2 H 2.0340 0.02 2 587 127 61 PRO HG3 H 1.9600 0.02 2 588 127 61 PRO HD2 H 3.7550 0.02 2 589 127 61 PRO HD3 H 3.6980 0.02 2 590 127 61 PRO C C 176.2640 0.30 1 591 127 61 PRO CA C 63.4270 0.30 1 592 127 61 PRO CB C 32.6260 0.30 1 593 127 61 PRO CG C 27.4930 0.30 1 594 127 61 PRO CD C 50.9560 0.30 1 595 128 62 HIS H H 8.2400 0.02 1 596 128 62 HIS HA H 4.7920 0.02 1 597 128 62 HIS HB2 H 3.1500 0.02 2 598 128 62 HIS HB3 H 3.1900 0.02 2 599 128 62 HIS C C 173.8760 0.30 1 600 128 62 HIS CA C 55.8760 0.30 1 601 128 62 HIS CB C 31.8380 0.30 1 602 128 62 HIS N N 119.0070 0.30 1 603 129 63 LEU H H 8.1070 0.02 1 604 129 63 LEU HA H 4.6530 0.02 1 605 129 63 LEU HB2 H 1.4800 0.02 2 606 129 63 LEU HB3 H 0.9910 0.02 2 607 129 63 LEU HD1 H 0.7070 0.02 2 608 129 63 LEU HD2 H 0.7680 0.02 2 609 129 63 LEU C C 176.0570 0.30 1 610 129 63 LEU CA C 54.0010 0.30 1 611 129 63 LEU CB C 44.0730 0.30 1 612 129 63 LEU CD1 C 25.4000 0.30 2 613 129 63 LEU CD2 C 22.9470 0.30 2 614 129 63 LEU N N 120.7780 0.30 1 615 130 64 GLU H H 8.7280 0.02 1 616 130 64 GLU HA H 4.5000 0.02 1 617 130 64 GLU HB2 H 1.7800 0.02 2 618 130 64 GLU HG2 H 2.0300 0.02 2 619 130 64 GLU C C 173.3050 0.30 1 620 130 64 GLU CA C 54.4000 0.30 1 621 130 64 GLU CB C 32.5410 0.30 1 622 130 64 GLU CG C 37.3180 0.30 1 623 130 64 GLU N N 120.1530 0.30 1 624 131 65 TYR H H 8.7050 0.02 1 625 131 65 TYR HA H 4.4100 0.02 1 626 131 65 TYR HB2 H 1.5990 0.02 2 627 131 65 TYR HB3 H 1.7570 0.02 2 628 131 65 TYR HD1 H 6.5530 0.02 3 629 131 65 TYR C C 172.6820 0.30 1 630 131 65 TYR CA C 57.8390 0.30 1 631 131 65 TYR CB C 39.8810 0.30 1 632 131 65 TYR N N 119.0000 0.30 1 633 132 66 PHE H H 8.9560 0.02 1 634 132 66 PHE HA H 5.4170 0.02 1 635 132 66 PHE HB2 H 2.6570 0.02 2 636 132 66 PHE HD1 H 7.0200 0.02 3 637 132 66 PHE HE1 H 7.1660 0.02 3 638 132 66 PHE C C 174.0320 0.30 1 639 132 66 PHE CA C 55.7160 0.30 1 640 132 66 PHE CB C 41.6240 0.30 1 641 132 66 PHE N N 122.5820 0.30 1 642 133 67 VAL H H 8.9540 0.02 1 643 133 67 VAL HA H 5.0010 0.02 1 644 133 67 VAL HB H 1.7900 0.02 1 645 133 67 VAL HG1 H 0.6990 0.02 2 646 133 67 VAL HG2 H 0.7580 0.02 2 647 133 67 VAL C C 172.6300 0.30 1 648 133 67 VAL CA C 59.0220 0.30 1 649 133 67 VAL CB C 35.8860 0.30 1 650 133 67 VAL CG1 C 21.1560 0.30 2 651 133 67 VAL CG2 C 21.1560 0.30 2 652 133 67 VAL N N 125.7870 0.30 1 653 134 68 ARG H H 9.0840 0.02 1 654 134 68 ARG HA H 5.6500 0.02 1 655 134 68 ARG HB2 H 1.8000 0.02 2 656 134 68 ARG HB3 H 1.7300 0.02 2 657 134 68 ARG C C 176.3680 0.30 1 658 134 68 ARG CA C 54.3660 0.30 1 659 134 68 ARG CB C 32.8750 0.30 1 660 134 68 ARG N N 127.9720 0.30 1 661 135 69 PHE H H 9.0580 0.02 1 662 135 69 PHE HA H 5.5730 0.02 1 663 135 69 PHE HB2 H 2.7880 0.02 2 664 135 69 PHE HD1 H 6.9800 0.02 3 665 135 69 PHE HE1 H 6.9800 0.02 3 666 135 69 PHE C C 170.2420 0.30 1 667 135 69 PHE CA C 55.4230 0.30 1 668 135 69 PHE CB C 42.2600 0.30 1 669 135 69 PHE N N 124.4250 0.30 1 670 136 70 GLU H H 8.5720 0.02 1 671 136 70 GLU HA H 5.9210 0.02 1 672 136 70 GLU HB2 H 1.9300 0.02 2 673 136 70 GLU HB3 H 2.0020 0.02 2 674 136 70 GLU HG2 H 2.3290 0.02 2 675 136 70 GLU HG3 H 2.1820 0.02 2 676 136 70 GLU C C 174.8110 0.30 1 677 136 70 GLU CA C 52.9320 0.30 1 678 136 70 GLU CB C 36.1430 0.30 1 679 136 70 GLU CG C 36.7090 0.30 1 680 136 70 GLU N N 116.5770 0.30 1 681 137 71 VAL H H 8.8820 0.02 1 682 137 71 VAL HA H 5.0000 0.02 1 683 137 71 VAL HB H 2.1690 0.02 1 684 137 71 VAL HG1 H 1.1120 0.02 2 685 137 71 VAL HG2 H 0.8730 0.02 2 686 137 71 VAL C C 170.6050 0.30 1 687 137 71 VAL CA C 57.9190 0.30 1 688 137 71 VAL CB C 37.0490 0.30 1 689 137 71 VAL CG1 C 21.7390 0.30 2 690 137 71 VAL CG2 C 20.7960 0.30 2 691 137 71 VAL N N 121.9770 0.30 1 692 138 72 PRO HA H 4.9140 0.02 1 693 138 72 PRO HB2 H 2.0320 0.02 2 694 138 72 PRO HB3 H 2.3970 0.02 2 695 138 72 PRO HG2 H 2.2900 0.02 2 696 138 72 PRO HG3 H 2.0300 0.02 2 697 138 72 PRO HD2 H 3.8960 0.02 2 698 138 72 PRO HD3 H 3.8260 0.02 2 699 138 72 PRO C C 179.2750 0.30 1 700 138 72 PRO CA C 64.5790 0.30 1 701 138 72 PRO CB C 31.9240 0.30 1 702 138 72 PRO CG C 28.6440 0.30 1 703 138 72 PRO CD C 51.4620 0.30 1 704 139 73 SER H H 8.9320 0.02 1 705 139 73 SER HA H 3.6990 0.02 1 706 139 73 SER HB2 H 3.6990 0.02 2 707 139 73 SER HB3 H 3.6770 0.02 2 708 139 73 SER C C 177.3550 0.30 1 709 139 73 SER CA C 62.6660 0.30 1 710 139 73 SER CB C 62.6400 0.30 1 711 139 73 SER N N 120.5330 0.30 1 712 140 74 GLY H H 9.0460 0.02 1 713 140 74 GLY HA2 H 3.9380 0.02 2 714 140 74 GLY HA3 H 3.8060 0.02 2 715 140 74 GLY C C 174.6030 0.30 1 716 140 74 GLY CA C 46.3080 0.30 1 717 140 74 GLY N N 108.9570 0.30 1 718 141 75 ASP H H 7.8730 0.02 1 719 141 75 ASP HA H 5.0180 0.02 1 720 141 75 ASP HB2 H 2.9700 0.02 2 721 141 75 ASP HB3 H 2.5360 0.02 2 722 141 75 ASP C C 175.4860 0.30 1 723 141 75 ASP CA C 54.7410 0.30 1 724 141 75 ASP CB C 42.9000 0.30 1 725 141 75 ASP N N 118.2760 0.30 1 726 142 76 LEU H H 7.1260 0.02 1 727 142 76 LEU HA H 3.6290 0.02 1 728 142 76 LEU HB2 H 1.6330 0.02 2 729 142 76 LEU HB3 H 0.9760 0.02 2 730 142 76 LEU HG H 1.2070 0.02 1 731 142 76 LEU HD1 H 0.6380 0.02 2 732 142 76 LEU HD2 H 0.0640 0.02 2 733 142 76 LEU C C 176.9910 0.30 1 734 142 76 LEU CA C 58.9790 0.30 1 735 142 76 LEU CB C 41.6220 0.30 1 736 142 76 LEU CG C 26.7040 0.30 1 737 142 76 LEU CD1 C 23.7900 0.30 2 738 142 76 LEU CD2 C 25.2900 0.30 2 739 142 76 LEU N N 120.8990 0.30 1 740 143 77 ALA H H 8.6800 0.02 1 741 143 77 ALA HA H 3.7330 0.02 1 742 143 77 ALA HB H 1.3210 0.02 1 743 143 77 ALA C C 180.1580 0.30 1 744 143 77 ALA CA C 55.8340 0.30 1 745 143 77 ALA CB C 17.3040 0.30 1 746 143 77 ALA N N 119.9260 0.30 1 747 144 78 ALA H H 8.0560 0.02 1 748 144 78 ALA HA H 3.9420 0.02 1 749 144 78 ALA HB H 1.3730 0.02 1 750 144 78 ALA C C 180.0020 0.30 1 751 144 78 ALA CA C 54.7410 0.30 1 752 144 78 ALA CB C 18.3970 0.30 1 753 144 78 ALA N N 121.8910 0.30 1 754 145 79 LEU H H 7.7750 0.02 1 755 145 79 LEU HA H 2.8810 0.02 1 756 145 79 LEU HB2 H 1.4250 0.02 2 757 145 79 LEU HB3 H 0.5840 0.02 2 758 145 79 LEU HG H 0.8470 0.02 1 759 145 79 LEU HD1 H 0.3200 0.02 2 760 145 79 LEU HD2 H 0.3660 0.02 2 761 145 79 LEU C C 178.7040 0.30 1 762 145 79 LEU CA C 58.8120 0.30 1 763 145 79 LEU CB C 40.4500 0.30 1 764 145 79 LEU CG C 26.9540 0.30 1 765 145 79 LEU CD1 C 25.4370 0.30 2 766 145 79 LEU CD2 C 26.9600 0.30 2 767 145 79 LEU N N 123.0510 0.30 1 768 146 80 LEU H H 8.5460 0.02 1 769 146 80 LEU HA H 3.5770 0.02 1 770 146 80 LEU HB2 H 1.2510 0.02 2 771 146 80 LEU HB3 H 1.7720 0.02 2 772 146 80 LEU HG H 1.6940 0.02 1 773 146 80 LEU HD1 H 0.6760 0.02 2 774 146 80 LEU HD2 H 0.7330 0.02 2 775 146 80 LEU C C 179.2240 0.30 1 776 146 80 LEU CA C 57.5810 0.30 1 777 146 80 LEU CB C 41.1450 0.30 1 778 146 80 LEU CG C 27.0280 0.30 1 779 146 80 LEU CD1 C 22.9070 0.30 2 780 146 80 LEU CD2 C 25.8800 0.30 2 781 146 80 LEU N N 120.1080 0.30 1 782 147 81 SER H H 8.1170 0.02 1 783 147 81 SER HA H 4.0410 0.02 1 784 147 81 SER HB2 H 3.8470 0.02 2 785 147 81 SER HB3 H 3.9110 0.02 2 786 147 81 SER C C 176.9390 0.30 1 787 147 81 SER CA C 62.0290 0.30 1 788 147 81 SER CB C 62.7080 0.30 1 789 147 81 SER N N 113.6350 0.30 1 790 148 82 SER H H 7.7040 0.02 1 791 148 82 SER HA H 4.1550 0.02 1 792 148 82 SER HB2 H 3.9790 0.02 2 793 148 82 SER HB3 H 3.8470 0.02 2 794 148 82 SER C C 177.3550 0.30 1 795 148 82 SER CA C 62.6000 0.30 1 796 148 82 SER CB C 63.3300 0.30 1 797 148 82 SER N N 117.0040 0.30 1 798 149 83 VAL H H 8.6660 0.02 1 799 149 83 VAL HA H 3.3860 0.02 1 800 149 83 VAL HB H 1.6680 0.02 1 801 149 83 VAL HG1 H 0.4460 0.02 2 802 149 83 VAL HG2 H 0.2830 0.02 2 803 149 83 VAL C C 178.6010 0.30 1 804 149 83 VAL CA C 66.4920 0.30 1 805 149 83 VAL CB C 31.2400 0.30 1 806 149 83 VAL CG1 C 21.1050 0.30 2 807 149 83 VAL CG2 C 23.0950 0.30 2 808 149 83 VAL N N 123.2590 0.30 1 809 150 84 ARG H H 8.0750 0.02 1 810 150 84 ARG HA H 4.1850 0.02 1 811 150 84 ARG HB2 H 1.9630 0.02 2 812 150 84 ARG HB3 H 1.7550 0.02 2 813 150 84 ARG HG2 H 1.6230 0.02 2 814 150 84 ARG HD2 H 3.1850 0.02 2 815 150 84 ARG C C 176.8870 0.30 1 816 150 84 ARG CA C 58.9770 0.30 1 817 150 84 ARG CB C 29.9120 0.30 1 818 150 84 ARG CG C 29.8740 0.30 1 819 150 84 ARG CD C 43.6740 0.30 1 820 150 84 ARG N N 119.8320 0.30 1 821 151 85 ARG H H 7.1900 0.02 1 822 151 85 ARG HA H 4.2370 0.02 1 823 151 85 ARG HB2 H 1.9280 0.02 2 824 151 85 ARG HG2 H 1.6420 0.02 2 825 151 85 ARG HG3 H 1.8920 0.02 2 826 151 85 ARG HD2 H 3.1820 0.02 2 827 151 85 ARG C C 177.6660 0.30 1 828 151 85 ARG CA C 57.9540 0.30 1 829 151 85 ARG CB C 30.8300 0.30 1 830 151 85 ARG CG C 27.9610 0.30 1 831 151 85 ARG CD C 43.5370 0.30 1 832 151 85 ARG N N 115.5050 0.30 1 833 152 86 VAL H H 7.2780 0.02 1 834 152 86 VAL HA H 4.4520 0.02 1 835 152 86 VAL HB H 2.2930 0.02 1 836 152 86 VAL HG1 H 0.7470 0.02 2 837 152 86 VAL HG2 H 0.7480 0.02 2 838 152 86 VAL C C 174.1880 0.30 1 839 152 86 VAL CA C 60.6170 0.30 1 840 152 86 VAL CB C 32.8800 0.30 1 841 152 86 VAL CG1 C 19.0000 0.30 2 842 152 86 VAL CG2 C 21.3950 0.30 2 843 152 86 VAL N N 111.1550 0.30 1 844 153 87 SER H H 7.6360 0.02 1 845 153 87 SER HA H 4.8270 0.02 1 846 153 87 SER HB2 H 3.7510 0.02 2 847 153 87 SER HB3 H 3.4700 0.02 2 848 153 87 SER C C 172.4740 0.30 1 849 153 87 SER CA C 57.8700 0.30 1 850 153 87 SER CB C 65.2620 0.30 1 851 153 87 SER N N 115.4860 0.30 1 852 154 88 ASP H H 8.8400 0.02 1 853 154 88 ASP HA H 4.9660 0.02 1 854 154 88 ASP HB2 H 2.6450 0.02 2 855 154 88 ASP HB3 H 2.4810 0.02 2 856 154 88 ASP C C 175.3990 0.30 1 857 154 88 ASP CA C 53.8000 0.30 1 858 154 88 ASP CB C 43.7000 0.30 1 859 154 88 ASP N N 120.9000 0.30 1 860 155 89 ASP H H 8.4950 0.02 1 861 155 89 ASP HA H 4.4800 0.02 1 862 155 89 ASP HB2 H 2.7500 0.02 2 863 155 89 ASP HB3 H 2.6690 0.02 2 864 155 89 ASP C C 174.3430 0.30 1 865 155 89 ASP CA C 54.3390 0.30 1 866 155 89 ASP CB C 40.6740 0.30 1 867 155 89 ASP N N 118.4740 0.30 1 868 156 90 VAL H H 7.9970 0.02 1 869 156 90 VAL HA H 4.7250 0.02 1 870 156 90 VAL HB H 1.9630 0.02 1 871 156 90 VAL HG1 H 0.8080 0.02 2 872 156 90 VAL HG2 H 0.8420 0.02 2 873 156 90 VAL C C 176.6800 0.30 1 874 156 90 VAL CA C 62.6930 0.30 1 875 156 90 VAL CB C 32.3000 0.30 1 876 156 90 VAL CG1 C 21.7990 0.30 2 877 156 90 VAL CG2 C 23.1200 0.30 2 878 156 90 VAL N N 119.7790 0.30 1 879 157 91 ARG H H 9.1830 0.02 1 880 157 91 ARG HA H 4.7610 0.02 1 881 157 91 ARG HB2 H 1.9600 0.02 2 882 157 91 ARG HB3 H 2.0240 0.02 2 883 157 91 ARG HG2 H 1.4800 0.02 2 884 157 91 ARG HG3 H 1.8400 0.02 2 885 157 91 ARG HD2 H 2.9950 0.02 2 886 157 91 ARG HD3 H 3.2580 0.02 2 887 157 91 ARG C C 174.0840 0.30 1 888 157 91 ARG CA C 55.0850 0.30 1 889 157 91 ARG CB C 32.7680 0.30 1 890 157 91 ARG CG C 26.1290 0.30 1 891 157 91 ARG CD C 44.0980 0.30 1 892 157 91 ARG N N 126.3300 0.30 1 893 158 92 SER H H 8.7400 0.02 1 894 158 92 SER HA H 4.9950 0.02 1 895 158 92 SER HB2 H 4.0940 0.02 2 896 158 92 SER C C 173.6160 0.30 1 897 158 92 SER CA C 59.5190 0.30 1 898 158 92 SER CB C 64.6340 0.30 1 899 158 92 SER N N 115.7010 0.30 1 900 159 93 ALA H H 7.8200 0.02 1 901 159 93 ALA HA H 4.3190 0.02 1 902 159 93 ALA HB H 1.4010 0.02 1 903 159 93 ALA C C 181.6640 0.30 1 904 159 93 ALA CA C 53.2340 0.30 1 905 159 93 ALA CB C 21.5730 0.30 1 906 159 93 ALA N N 130.9390 0.30 1 stop_ save_