data_16157 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; alpha-amylase inhibitor Parvulustat (Z-2685) from Streptomyces parvulus ; _BMRB_accession_number 16157 _BMRB_flat_file_name bmr16157.str _Entry_type original _Submission_date 2009-02-03 _Accession_date 2009-02-03 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'High Resolution NMR solution structure of Parvulustat (Z-2685) from Streptomyces parvulus FH-1641' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rehm Stephan . . 2 Han Sigeng . . 3 Hassani Ismail . . 4 Sokocevic Alma . . 5 Jonker Henry R.A. . 6 Engels Joachim W. . 7 Schwalbe Harald . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 340 "13C chemical shifts" 250 "15N chemical shifts" 70 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-06-02 update BMRB 'edit assembly name' 2009-03-30 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The High Resolution NMR Structure of Parvulustat (Z-2685) from Streptomyces parvulus FH-1641: Comparison with Tendamistat from Streptomyces tendae 4158' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19067455 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rehm Stephan . . 2 Han Sigeng . . 3 Hassani Ismail . . 4 Sokocevic Alma . . 5 Jonker Hendrik R.A. . 6 Engels Joachim W. . 7 Schwalbe Harald . . stop_ _Journal_abbreviation ChemBioChem _Journal_volume 10 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 119 _Page_last 127 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name Parvulustat _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Parvulustat $Parvulustat 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_Parvulustat _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Parvulustat _Molecular_mass 8291.051 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 78 _Mol_residue_sequence ; ATGSPVAECVEYFQSWRYTD VHNGCADAVSVTVEYTHGQW APCRVIEPGGWATFAGYGTD GNYVTGLHTCDPATPSGV ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 THR 3 GLY 4 SER 5 PRO 6 VAL 7 ALA 8 GLU 9 CYS 10 VAL 11 GLU 12 TYR 13 PHE 14 GLN 15 SER 16 TRP 17 ARG 18 TYR 19 THR 20 ASP 21 VAL 22 HIS 23 ASN 24 GLY 25 CYS 26 ALA 27 ASP 28 ALA 29 VAL 30 SER 31 VAL 32 THR 33 VAL 34 GLU 35 TYR 36 THR 37 HIS 38 GLY 39 GLN 40 TRP 41 ALA 42 PRO 43 CYS 44 ARG 45 VAL 46 ILE 47 GLU 48 PRO 49 GLY 50 GLY 51 TRP 52 ALA 53 THR 54 PHE 55 ALA 56 GLY 57 TYR 58 GLY 59 THR 60 ASP 61 GLY 62 ASN 63 TYR 64 VAL 65 THR 66 GLY 67 LEU 68 HIS 69 THR 70 CYS 71 ASP 72 PRO 73 ALA 74 THR 75 PRO 76 SER 77 GLY 78 VAL stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-26 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 2KER "Alpha-Amylase Inhibitor Parvulustat (Z-2685) From Streptomyces Parvulus" 100.00 78 100.00 100.00 1.03e-48 REF WP_046251552 "alpha-amlyase [Streptomyces sp. MBT28]" 100.00 106 97.44 98.72 1.29e-48 REF WP_050990766 "alpha-amlyase [Streptomyces sp. TOR3209]" 100.00 106 100.00 100.00 4.13e-50 REF WP_051850840 "alpha-amlyase [Streptomyces sp. NRRL WC-3795]" 100.00 106 98.72 98.72 3.85e-49 REF WP_051890274 "alpha-amlyase [Streptomyces sp. NRRL F-4835]" 100.00 106 98.72 98.72 4.78e-49 SP P07512 "RecName: Full=Alpha-amylase inhibitor Z-2685" 97.44 76 100.00 100.00 1.87e-47 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $Parvulustat 'Streptomyces parvulus' 146923 Bacteria . Streptomyces parvulus FH-1641 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 $Parvulustat 'recombinant technology' . Streptomyces lividans TK24 pAX5a stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_CN _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Parvulustat 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 170 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 7.5 % 'natural abundance' H2O 92.5 % 'natural abundance' stop_ save_ save_sample_N _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Parvulustat 0.5 mM '[U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 170 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 7.5 % 'natural abundance' H2O 92.5 % 'natural abundance' stop_ save_ save_sample_CN_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Parvulustat 0.5 mM '[U-100% 13C; U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 170 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ save_sample_N_D2O _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Parvulustat 0.5 mM '[U-100% 15N]' 'sodium phosphate' 30 mM 'natural abundance' 'sodium chloride' 170 mM 'natural abundance' 'sodium azide' 0.01 % 'natural abundance' D2O 100 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version 2.1 loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection processing stop_ _Details . save_ save_XEASY _Saveframe_category software _Name XEASY _Version . loop_ _Vendor _Address _Electronic_address 'Bartels et al.' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version 3.113 loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'data analysis' 'peak picking' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_ARIA _Saveframe_category software _Name ARIA _Version 1.2 loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task refinement stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_900 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 900 _Details . save_ save_800 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 800 _Details . save_ save_700 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_600 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _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_N save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_CN_D2O save_ save_2D_1H-1H_NOESY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_N save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_N_D2O save_ save_3D_1H-15N_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_N save_ save_3D_1H-13C_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_CN_D2O save_ save_3D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_CN save_ save_3D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_CN save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_CN save_ save_3D_CBCA(CO)NH_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_CN save_ save_3D_HNHA_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNHA' _Sample_label $sample_N save_ save_3D_HCCH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_CN_D2O save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 200 . mM pH 6.6 . pH pressure 1.0 . atm temperature 318 . 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 TSP C 13 protons ppm 0 . indirect . . . 0.251449530 TSP H 1 protons ppm 0 external direct . 'separate tube (no insert) similar to the experimental sample tube' . 1.0 TSP N 15 protons ppm 0 . 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_ _Software_label $TOPSPIN $XEASY stop_ loop_ _Experiment_label '2D 1H-15N HSQC' '2D 1H-13C HSQC' '2D 1H-1H NOESY' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D HNCO' '3D HNCACB' '3D HBHA(CO)NH' '3D CBCA(CO)NH' '3D HCCH-TOCSY' stop_ loop_ _Sample_label $sample_N $sample_CN_D2O $sample_N_D2O $sample_CN stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name Parvulustat _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 1 ALA CA C 49.800 0.05 1 2 1 1 ALA CB C 17.640 0.05 1 3 5 1 ALA HA H 4.015 0.02 1 4 5 1 ALA HB H 1.381 0.02 2 5 6 2 THR H H 7.608 0.02 1 6 2 2 THR C C 174.815 0.05 1 7 2 2 THR CA C 56.801 0.05 1 8 2 2 THR CB C 68.857 0.05 1 9 6 2 THR N N 113.279 0.05 1 10 5 5 PRO HA H 4.493 0.02 1 11 5 5 PRO HB2 H 2.237 0.02 1 12 5 5 PRO HB3 H 1.814 0.02 1 13 5 5 PRO HD2 H 3.612 0.02 1 14 5 5 PRO HD3 H 3.745 0.02 1 15 5 5 PRO HG2 H 1.927 0.02 2 16 5 5 PRO HG3 H 1.927 0.02 2 17 5 5 PRO CA C 61.290 0.05 1 18 5 5 PRO CB C 30.190 0.05 1 19 5 5 PRO CD C 49.060 0.05 1 20 5 5 PRO CG C 25.517 0.05 1 21 6 6 VAL H H 7.794 0.02 1 22 6 6 VAL HA H 3.880 0.02 1 23 6 6 VAL HB H 1.810 0.02 1 24 6 6 VAL HG1 H 0.754 0.02 2 25 6 6 VAL HG2 H 0.732 0.02 2 26 6 6 VAL C C 175.059 0.05 1 27 6 6 VAL CA C 59.560 0.05 1 28 6 6 VAL CB C 30.680 0.05 1 29 6 6 VAL CG1 C 19.775 0.05 2 30 6 6 VAL CG2 C 19.775 0.05 2 31 6 6 VAL N N 118.616 0.05 1 32 7 7 ALA H H 8.029 0.02 1 33 7 7 ALA HA H 4.167 0.02 1 34 7 7 ALA HB H 1.503 0.02 2 35 7 7 ALA C C 173.395 0.05 1 36 7 7 ALA CA C 50.780 0.05 1 37 7 7 ALA CB C 18.292 0.05 1 38 7 7 ALA N N 126.653 0.05 1 39 8 8 GLU H H 8.587 0.02 1 40 8 8 GLU HA H 4.085 0.02 1 41 8 8 GLU HB2 H 2.016 0.02 1 42 8 8 GLU HB3 H 1.937 0.02 1 43 8 8 GLU HG2 H 2.236 0.02 2 44 8 8 GLU HG3 H 2.236 0.02 2 45 8 8 GLU C C 176.717 0.05 1 46 8 8 GLU CA C 56.520 0.05 1 47 8 8 GLU CB C 27.393 0.05 1 48 8 8 GLU CG C 34.290 0.05 1 49 8 8 GLU N N 118.049 0.05 1 50 9 9 CYS H H 7.348 0.02 1 51 9 9 CYS HA H 4.422 0.02 1 52 9 9 CYS HB2 H 2.993 0.02 2 53 9 9 CYS HB3 H 2.993 0.02 2 54 9 9 CYS C C 173.399 0.05 1 55 9 9 CYS CA C 51.850 0.05 1 56 9 9 CYS CB C 38.617 0.05 1 57 9 9 CYS N N 109.798 0.05 1 58 10 10 VAL H H 7.682 0.02 1 59 10 10 VAL HA H 4.483 0.02 1 60 10 10 VAL HB H 2.002 0.02 1 61 10 10 VAL HG1 H 0.793 0.02 2 62 10 10 VAL HG2 H 0.531 0.02 2 63 10 10 VAL C C 172.261 0.05 1 64 10 10 VAL CA C 60.360 0.05 1 65 10 10 VAL CB C 29.445 0.05 1 66 10 10 VAL CG1 C 22.050 0.05 1 67 10 10 VAL CG2 C 20.880 0.05 1 68 10 10 VAL N N 125.088 0.05 1 69 11 11 GLU H H 8.322 0.02 1 70 11 11 GLU HA H 4.644 0.02 1 71 11 11 GLU HB2 H 1.751 0.02 2 72 11 11 GLU HB3 H 1.751 0.02 2 73 11 11 GLU HG2 H 2.079 0.02 2 74 11 11 GLU HG3 H 2.002 0.02 2 75 11 11 GLU C C 172.004 0.05 1 76 11 11 GLU CA C 51.852 0.05 1 77 11 11 GLU CB C 31.925 0.05 1 78 11 11 GLU CG C 34.288 0.05 1 79 11 11 GLU N N 124.099 0.05 1 80 12 12 TYR H H 7.843 0.02 1 81 12 12 TYR HA H 5.697 0.02 1 82 12 12 TYR HB2 H 2.617 0.02 2 83 12 12 TYR HB3 H 2.617 0.02 2 84 12 12 TYR HD1 H 6.572 0.02 3 85 12 12 TYR HD2 H 6.572 0.02 3 86 12 12 TYR HE1 H 6.515 0.02 3 87 12 12 TYR HE2 H 6.515 0.02 3 88 12 12 TYR C C 172.281 0.05 1 89 12 12 TYR CA C 53.160 0.05 1 90 12 12 TYR CB C 40.610 0.05 1 91 12 12 TYR N N 115.283 0.05 1 92 13 13 PHE H H 9.057 0.02 1 93 13 13 PHE HA H 4.750 0.02 1 94 13 13 PHE C C 170.766 0.05 1 95 13 13 PHE CA C 54.815 0.05 1 96 13 13 PHE CB C 39.947 0.05 1 97 13 13 PHE N N 119.347 0.05 1 98 14 14 GLN HA H 5.302 0.02 1 99 14 14 GLN HB2 H 2.283 0.02 2 100 14 14 GLN HB3 H 2.283 0.02 2 101 14 14 GLN CA C 53.700 0.05 1 102 14 14 GLN CB C 30.685 0.05 1 103 15 15 SER H H 8.657 0.02 1 104 15 15 SER HA H 4.715 0.02 1 105 15 15 SER C C 172.296 0.05 1 106 15 15 SER CA C 54.708 0.05 1 107 15 15 SER CB C 64.456 0.05 1 108 15 15 SER N N 119.667 0.05 1 109 17 17 ARG HA H 3.413 0.02 1 110 17 17 ARG HB2 H 0.405 0.02 2 111 17 17 ARG HB3 H 0.405 0.02 2 112 17 17 ARG CA C 55.648 0.05 1 113 17 17 ARG CB C 29.496 0.05 1 114 18 18 TYR H H 6.870 0.02 1 115 18 18 TYR HA H 5.233 0.02 1 116 18 18 TYR HB2 H 3.046 0.02 1 117 18 18 TYR HB3 H 2.546 0.02 1 118 18 18 TYR HD1 H 6.572 0.02 3 119 18 18 TYR HD2 H 6.572 0.02 3 120 18 18 TYR HE1 H 6.514 0.02 3 121 18 18 TYR HE2 H 6.514 0.02 3 122 18 18 TYR C C 174.107 0.05 1 123 18 18 TYR CA C 54.231 0.05 1 124 18 18 TYR CB C 40.725 0.05 1 125 18 18 TYR N N 114.525 0.05 1 126 19 19 THR H H 8.684 0.02 1 127 19 19 THR HA H 5.061 0.02 1 128 19 19 THR HB H 3.876 0.02 1 129 19 19 THR HG2 H 0.999 0.02 2 130 19 19 THR C C 173.054 0.05 1 131 19 19 THR CA C 60.704 0.05 1 132 19 19 THR CB C 67.997 0.05 1 133 19 19 THR CG2 C 19.499 0.05 1 134 19 19 THR N N 119.368 0.05 1 135 20 20 ASP H H 8.975 0.02 1 136 20 20 ASP HA H 5.690 0.02 1 137 20 20 ASP HB2 H 2.932 0.02 1 138 20 20 ASP HB3 H 2.858 0.02 1 139 20 20 ASP C C 171.832 0.05 1 140 20 20 ASP CA C 52.039 0.05 1 141 20 20 ASP CB C 42.292 0.05 1 142 20 20 ASP N N 128.307 0.05 1 143 21 21 VAL H H 9.496 0.02 1 144 21 21 VAL HA H 4.775 0.02 1 145 21 21 VAL HB H 1.967 0.02 1 146 21 21 VAL HG1 H 0.779 0.02 2 147 21 21 VAL HG2 H 0.603 0.02 2 148 21 21 VAL C C 173.611 0.05 1 149 21 21 VAL CA C 59.478 0.05 1 150 21 21 VAL CB C 32.243 0.05 1 151 21 21 VAL CG1 C 20.267 0.05 1 152 21 21 VAL CG2 C 20.185 0.05 1 153 21 21 VAL N N 123.356 0.05 1 154 22 22 HIS H H 8.973 0.02 1 155 22 22 HIS HA H 4.622 0.02 1 156 22 22 HIS HB2 H 2.325 0.02 2 157 22 22 HIS HB3 H 2.325 0.02 2 158 22 22 HIS HD2 H 7.193 0.02 1 159 22 22 HIS C C 171.626 0.05 1 160 22 22 HIS CA C 49.980 0.05 1 161 22 22 HIS CB C 28.390 0.05 1 162 22 22 HIS N N 124.534 0.05 1 163 23 23 ASN H H 8.317 0.02 1 164 23 23 ASN HA H 4.517 0.02 1 165 23 23 ASN HB2 H 2.986 0.02 1 166 23 23 ASN HB3 H 1.781 0.02 1 167 23 23 ASN C C 171.836 0.05 1 168 23 23 ASN CA C 49.380 0.05 1 169 23 23 ASN CB C 36.018 0.05 1 170 23 23 ASN N N 123.095 0.05 1 171 24 24 GLY H H 7.602 0.02 1 172 24 24 GLY HA2 H 4.051 0.02 1 173 24 24 GLY HA3 H 3.381 0.02 1 174 24 24 GLY C C 171.684 0.05 1 175 24 24 GLY CA C 42.936 0.05 1 176 24 24 GLY N N 113.217 0.05 1 177 25 25 CYS H H 8.145 0.02 1 178 25 25 CYS HA H 4.544 0.02 1 179 25 25 CYS HB2 H 3.475 0.02 1 180 25 25 CYS HB3 H 3.382 0.02 1 181 25 25 CYS C C 172.305 0.05 1 182 25 25 CYS CA C 50.790 0.05 1 183 25 25 CYS CB C 39.528 0.05 1 184 25 25 CYS N N 119.843 0.05 1 185 26 26 ALA H H 8.111 0.02 1 186 26 26 ALA HA H 4.084 0.02 1 187 26 26 ALA HB H 1.278 0.02 2 188 26 26 ALA C C 172.481 0.05 1 189 26 26 ALA CA C 50.950 0.05 1 190 26 26 ALA CB C 17.251 0.05 1 191 26 26 ALA N N 119.852 0.05 1 192 27 27 ASP H H 6.938 0.02 1 193 27 27 ASP HA H 4.787 0.02 1 194 27 27 ASP HB2 H 2.606 0.02 1 195 27 27 ASP HB3 H 2.232 0.02 1 196 27 27 ASP C C 174.263 0.05 1 197 27 27 ASP CA C 49.550 0.05 1 198 27 27 ASP CB C 42.250 0.05 1 199 27 27 ASP N N 113.761 0.05 1 200 28 28 ALA H H 8.454 0.02 1 201 28 28 ALA HA H 3.986 0.02 1 202 28 28 ALA HB H 1.159 0.02 2 203 28 28 ALA C C 173.188 0.05 1 204 28 28 ALA CA C 50.550 0.05 1 205 28 28 ALA CB C 16.820 0.05 1 206 28 28 ALA N N 121.635 0.05 1 207 29 29 VAL H H 7.742 0.02 1 208 29 29 VAL HA H 4.553 0.02 1 209 29 29 VAL HB H 1.852 0.02 1 210 29 29 VAL HG1 H 0.652 0.02 2 211 29 29 VAL HG2 H 0.624 0.02 2 212 29 29 VAL C C 174.826 0.05 1 213 29 29 VAL CA C 57.140 0.05 1 214 29 29 VAL CB C 33.000 0.05 1 215 29 29 VAL CG1 C 18.250 0.05 1 216 29 29 VAL CG2 C 16.330 0.05 1 217 29 29 VAL N N 113.732 0.05 1 218 30 30 SER H H 8.101 0.02 1 219 30 30 SER HA H 5.338 0.02 1 220 30 30 SER HB2 H 3.768 0.02 1 221 30 30 SER HB3 H 3.556 0.02 1 222 30 30 SER C C 171.613 0.05 1 223 30 30 SER CA C 54.310 0.05 1 224 30 30 SER CB C 62.237 0.05 1 225 30 30 SER N N 118.729 0.05 1 226 31 31 VAL H H 8.780 0.02 1 227 31 31 VAL HA H 5.146 0.02 1 228 31 31 VAL HB H 1.830 0.02 1 229 31 31 VAL HG1 H 0.679 0.02 2 230 31 31 VAL HG2 H 0.682 0.02 2 231 31 31 VAL C C 172.831 0.05 1 232 31 31 VAL CA C 56.940 0.05 1 233 31 31 VAL CB C 35.030 0.05 1 234 31 31 VAL CG1 C 20.243 0.05 1 235 31 31 VAL CG2 C 18.381 0.05 1 236 31 31 VAL N N 119.018 0.05 1 237 32 32 THR H H 8.366 0.02 1 238 32 32 THR HA H 4.498 0.02 1 239 32 32 THR HB H 4.057 0.02 1 240 32 32 THR HG2 H 1.155 0.02 2 241 32 32 THR C C 171.480 0.05 1 242 32 32 THR CA C 57.100 0.05 1 243 32 32 THR CB C 67.767 0.05 1 244 32 32 THR CG2 C 19.440 0.05 1 245 32 32 THR N N 115.885 0.05 1 246 33 33 VAL H H 6.720 0.02 1 247 33 33 VAL HA H 3.950 0.02 1 248 33 33 VAL HB H 1.132 0.02 1 249 33 33 VAL HG1 H -0.216 0.02 2 250 33 33 VAL HG2 H -0.374 0.02 2 251 33 33 VAL C C 169.808 0.05 1 252 33 33 VAL CA C 57.990 0.05 1 253 33 33 VAL CB C 32.331 0.05 1 254 33 33 VAL CG1 C 20.094 0.05 1 255 33 33 VAL CG2 C 17.230 0.05 1 256 33 33 VAL N N 119.716 0.05 1 257 34 34 GLU H H 7.670 0.02 1 258 34 34 GLU HA H 4.187 0.02 1 259 34 34 GLU HB2 H 1.425 0.02 1 260 34 34 GLU HB3 H 0.777 0.02 1 261 34 34 GLU C C 171.032 0.05 1 262 34 34 GLU CA C 51.930 0.05 1 263 34 34 GLU CB C 29.430 0.05 1 264 34 34 GLU N N 123.182 0.05 1 265 35 35 TYR H H 8.500 0.02 1 266 35 35 TYR HA H 4.646 0.02 1 267 35 35 TYR HB2 H 3.155 0.02 1 268 35 35 TYR HB3 H 2.585 0.02 1 269 35 35 TYR HD1 H 6.944 0.02 3 270 35 35 TYR HD2 H 6.944 0.02 3 271 35 35 TYR HE1 H 6.396 0.02 3 272 35 35 TYR HE2 H 6.396 0.02 3 273 35 35 TYR C C 172.817 0.05 1 274 35 35 TYR CA C 55.880 0.05 1 275 35 35 TYR CB C 38.300 0.05 1 276 35 35 TYR N N 122.953 0.05 1 277 36 36 THR H H 8.295 0.02 1 278 36 36 THR HA H 3.731 0.02 1 279 36 36 THR HB H 4.069 0.02 1 280 36 36 THR HG2 H 1.004 0.02 2 281 36 36 THR C C 175.873 0.05 1 282 36 36 THR CA C 65.169 0.05 1 283 36 36 THR CB C 67.700 0.05 1 284 36 36 THR CG2 C 18.710 0.05 1 285 36 36 THR N N 119.739 0.05 1 286 37 37 HIS H H 8.755 0.02 1 287 37 37 HIS HA H 4.807 0.02 1 288 37 37 HIS HB2 H 3.233 0.02 1 289 37 37 HIS HB3 H 3.131 0.02 1 290 37 37 HIS HD2 H 6.774 0.02 1 291 37 37 HIS C C 173.381 0.05 1 292 37 37 HIS CA C 53.412 0.05 1 293 37 37 HIS CB C 27.137 0.05 1 294 37 37 HIS N N 115.916 0.05 1 295 38 38 GLY H H 7.856 0.02 1 296 38 38 GLY HA2 H 4.091 0.02 1 297 38 38 GLY HA3 H 3.795 0.02 1 298 38 38 GLY C C 174.479 0.05 1 299 38 38 GLY CA C 43.935 0.05 1 300 38 38 GLY N N 106.387 0.05 1 301 39 39 GLN H H 8.096 0.02 1 302 39 39 GLN HA H 4.239 0.02 1 303 39 39 GLN HB2 H 1.816 0.02 2 304 39 39 GLN HB3 H 1.816 0.02 2 305 39 39 GLN HG2 H 2.293 0.02 1 306 39 39 GLN HG3 H 2.178 0.02 1 307 39 39 GLN C C 171.748 0.05 1 308 39 39 GLN CA C 55.050 0.05 1 309 39 39 GLN CB C 26.580 0.05 1 310 39 39 GLN CG C 31.802 0.05 1 311 39 39 GLN N N 119.846 0.05 1 312 40 40 TRP H H 8.286 0.02 1 313 40 40 TRP HA H 4.961 0.02 1 314 40 40 TRP HB2 H 3.122 0.02 1 315 40 40 TRP HB3 H 3.012 0.02 1 316 40 40 TRP HD1 H 7.247 0.02 1 317 40 40 TRP HE1 H 9.791 0.02 1 318 40 40 TRP HE3 H 7.411 0.02 1 319 40 40 TRP HZ2 H 7.176 0.02 1 320 40 40 TRP C C 172.966 0.05 1 321 40 40 TRP CA C 55.210 0.05 1 322 40 40 TRP CB C 28.161 0.05 1 323 40 40 TRP N N 121.182 0.05 1 324 40 40 TRP NE1 N 128.933 0.05 1 325 41 41 ALA H H 7.947 0.02 1 326 41 41 ALA HA H 4.641 0.02 1 327 41 41 ALA HB H 1.589 0.02 2 328 41 41 ALA C C 174.070 0.05 1 329 41 41 ALA CA C 47.995 0.05 1 330 41 41 ALA CB C 18.627 0.05 1 331 41 41 ALA N N 126.752 0.05 1 332 42 42 PRO HA H 4.240 0.02 1 333 42 42 PRO HB2 H 2.307 0.02 1 334 42 42 PRO HB3 H 1.721 0.02 1 335 42 42 PRO HD2 H 3.666 0.02 2 336 42 42 PRO HD3 H 3.666 0.02 2 337 42 42 PRO CA C 60.853 0.05 1 338 42 42 PRO CB C 30.203 0.05 1 339 43 43 CYS H H 8.229 0.02 1 340 43 43 CYS HA H 4.643 0.02 1 341 43 43 CYS HB2 H 2.945 0.02 1 342 43 43 CYS HB3 H 2.726 0.02 1 343 43 43 CYS C C 173.099 0.05 1 344 43 43 CYS CA C 53.574 0.05 1 345 43 43 CYS CB C 39.464 0.05 1 346 43 43 CYS N N 119.646 0.05 1 347 44 44 ARG H H 8.931 0.02 1 348 44 44 ARG HA H 4.653 0.02 1 349 44 44 ARG HB2 H 1.646 0.02 2 350 44 44 ARG HB3 H 1.646 0.02 2 351 44 44 ARG HD2 H 2.916 0.02 1 352 44 44 ARG HD3 H 2.811 0.02 1 353 44 44 ARG HG2 H 1.407 0.02 1 354 44 44 ARG HG3 H 1.346 0.02 1 355 44 44 ARG C C 172.821 0.05 1 356 44 44 ARG CA C 51.850 0.05 1 357 44 44 ARG CB C 30.892 0.05 1 358 44 44 ARG CD C 40.528 0.05 1 359 44 44 ARG CG C 24.943 0.05 1 360 44 44 ARG N N 128.546 0.05 1 361 45 45 VAL H H 8.242 0.02 1 362 45 45 VAL HA H 4.625 0.02 1 363 45 45 VAL HB H 1.842 0.02 1 364 45 45 VAL HG1 H 0.866 0.02 2 365 45 45 VAL HG2 H 0.690 0.02 2 366 45 45 VAL C C 172.339 0.05 1 367 45 45 VAL CA C 59.800 0.05 1 368 45 45 VAL CB C 29.914 0.05 1 369 45 45 VAL CG1 C 19.280 0.05 1 370 45 45 VAL CG2 C 18.755 0.05 1 371 45 45 VAL N N 123.347 0.05 1 372 46 46 ILE H H 9.161 0.02 1 373 46 46 ILE HA H 4.241 0.02 1 374 46 46 ILE HB H 1.414 0.02 1 375 46 46 ILE HD1 H 0.536 0.02 2 376 46 46 ILE HG12 H 0.621 0.02 2 377 46 46 ILE HG13 H 0.621 0.02 2 378 46 46 ILE HG2 H 0.815 0.02 2 379 46 46 ILE C C 174.656 0.05 1 380 46 46 ILE CA C 58.660 0.05 1 381 46 46 ILE CB C 37.551 0.05 1 382 46 46 ILE CD1 C 13.700 0.05 1 383 46 46 ILE CG1 C 16.330 0.05 1 384 46 46 ILE N N 128.086 0.05 1 385 47 47 GLU H H 9.214 0.02 1 386 47 47 GLU HA H 4.182 0.02 1 387 47 47 GLU HB2 H 2.055 0.02 1 388 47 47 GLU HB3 H 1.860 0.02 1 389 47 47 GLU HG2 H 2.279 0.02 1 390 47 47 GLU HG3 H 2.177 0.02 1 391 47 47 GLU C C 174.413 0.05 1 392 47 47 GLU CA C 53.820 0.05 1 393 47 47 GLU CB C 25.600 0.05 1 394 47 47 GLU CG C 33.683 0.05 1 395 47 47 GLU N N 129.614 0.05 1 396 48 48 PRO HA H 3.872 0.02 1 397 48 48 PRO HB2 H 1.702 0.02 1 398 48 48 PRO HB3 H 1.960 0.02 1 399 48 48 PRO HD2 H 3.646 0.02 1 400 48 48 PRO HD3 H 3.264 0.02 1 401 48 48 PRO HG2 H 1.992 0.02 1 402 48 48 PRO HG3 H 1.395 0.02 1 403 48 48 PRO CA C 62.770 0.05 1 404 48 48 PRO CB C 29.241 0.05 1 405 48 48 PRO CD C 48.241 0.05 1 406 48 48 PRO CG C 26.171 0.05 1 407 49 49 GLY H H 8.330 0.02 1 408 49 49 GLY HA2 H 4.140 0.02 1 409 49 49 GLY HA3 H 3.702 0.02 1 410 49 49 GLY C C 176.101 0.05 1 411 49 49 GLY CA C 43.930 0.05 1 412 49 49 GLY N N 115.617 0.05 1 413 50 50 GLY H H 8.496 0.02 1 414 50 50 GLY HA2 H 4.374 0.02 1 415 50 50 GLY HA3 H 3.614 0.02 1 416 50 50 GLY C C 172.758 0.05 1 417 50 50 GLY CA C 42.550 0.05 1 418 50 50 GLY N N 108.129 0.05 1 419 51 51 TRP H H 8.184 0.02 1 420 51 51 TRP HA H 5.778 0.02 1 421 51 51 TRP HB2 H 3.129 0.02 1 422 51 51 TRP HB3 H 2.662 0.02 1 423 51 51 TRP HD1 H 7.183 0.02 1 424 51 51 TRP HE1 H 9.856 0.02 1 425 51 51 TRP HE3 H 7.369 0.02 1 426 51 51 TRP HZ2 H 6.829 0.02 1 427 51 51 TRP C C 170.134 0.05 1 428 51 51 TRP CA C 53.820 0.05 1 429 51 51 TRP CB C 30.930 0.05 1 430 51 51 TRP N N 117.328 0.05 1 431 51 51 TRP NE1 N 129.871 0.05 1 432 52 52 ALA H H 9.354 0.02 1 433 52 52 ALA HA H 4.654 0.02 1 434 52 52 ALA HB H 1.142 0.02 2 435 52 52 ALA C C 174.350 0.05 1 436 52 52 ALA CA C 49.250 0.05 1 437 52 52 ALA CB C 20.971 0.05 1 438 52 52 ALA N N 122.785 0.05 1 439 53 53 THR H H 8.059 0.02 1 440 53 53 THR HA H 5.251 0.02 1 441 53 53 THR HB H 3.622 0.02 1 442 53 53 THR HG2 H 1.036 0.02 2 443 53 53 THR C C 173.703 0.05 1 444 53 53 THR CA C 60.321 0.05 1 445 53 53 THR CB C 69.150 0.05 1 446 53 53 THR CG2 C 20.839 0.05 1 447 53 53 THR N N 115.813 0.05 1 448 54 54 PHE H H 9.370 0.02 1 449 54 54 PHE HA H 4.827 0.02 1 450 54 54 PHE HB2 H 2.617 0.02 1 451 54 54 PHE HB3 H 3.517 0.02 1 452 54 54 PHE HD1 H 7.168 0.02 3 453 54 54 PHE HD2 H 7.168 0.02 3 454 54 54 PHE HE1 H 7.204 0.02 3 455 54 54 PHE HE2 H 7.204 0.02 3 456 54 54 PHE C C 171.593 0.05 1 457 54 54 PHE CA C 53.813 0.05 1 458 54 54 PHE CB C 40.556 0.05 1 459 54 54 PHE N N 125.684 0.05 1 460 55 55 ALA H H 8.706 0.02 1 461 55 55 ALA HA H 4.362 0.02 1 462 55 55 ALA HB H 1.387 0.02 2 463 55 55 ALA C C 173.468 0.05 1 464 55 55 ALA CA C 52.010 0.05 1 465 55 55 ALA CB C 16.740 0.05 1 466 55 55 ALA N N 124.175 0.05 1 467 56 56 GLY H H 7.517 0.02 1 468 56 56 GLY HA2 H 4.252 0.02 1 469 56 56 GLY HA3 H 3.339 0.02 1 470 56 56 GLY C C 178.583 0.05 1 471 56 56 GLY CA C 42.282 0.05 1 472 56 56 GLY N N 110.256 0.05 1 473 57 57 TYR H H 7.154 0.02 1 474 57 57 TYR HA H 4.516 0.02 1 475 57 57 TYR HB2 H 2.497 0.02 1 476 57 57 TYR HB3 H 2.404 0.02 1 477 57 57 TYR HD1 H 7.058 0.02 3 478 57 57 TYR HD2 H 7.058 0.02 3 479 57 57 TYR HE1 H 6.729 0.02 3 480 57 57 TYR HE2 H 6.729 0.02 3 481 57 57 TYR C C 170.587 0.05 1 482 57 57 TYR CA C 55.130 0.05 1 483 57 57 TYR CB C 36.127 0.05 1 484 57 57 TYR N N 113.618 0.05 1 485 58 58 GLY H H 8.498 0.02 1 486 58 58 GLY HA2 H 3.946 0.02 1 487 58 58 GLY HA3 H 3.420 0.02 1 488 58 58 GLY C C 175.193 0.05 1 489 58 58 GLY CA C 43.806 0.05 1 490 58 58 GLY N N 109.549 0.05 1 491 59 59 THR H H 8.301 0.02 1 492 59 59 THR HA H 4.277 0.02 1 493 59 59 THR C C 172.318 0.05 1 494 59 59 THR CA C 60.637 0.05 1 495 59 59 THR CB C 67.412 0.05 1 496 59 59 THR N N 111.031 0.05 1 497 60 60 ASP H H 8.414 0.02 1 498 60 60 ASP HA H 4.679 0.02 1 499 60 60 ASP HB2 H 2.697 0.02 1 500 60 60 ASP HB3 H 2.499 0.02 1 501 60 60 ASP C C 173.345 0.05 1 502 60 60 ASP CA C 51.030 0.05 1 503 60 60 ASP CB C 38.608 0.05 1 504 60 60 ASP N N 120.007 0.05 1 505 61 61 GLY H H 7.967 0.02 1 506 61 61 GLY HA2 H 3.550 0.02 1 507 61 61 GLY HA3 H 2.879 0.02 1 508 61 61 GLY C C 175.339 0.05 1 509 61 61 GLY CA C 44.956 0.05 1 510 61 61 GLY N N 108.692 0.05 1 511 62 62 ASN H H 8.507 0.02 1 512 62 62 ASN HA H 4.455 0.02 1 513 62 62 ASN HB2 H 2.971 0.02 1 514 62 62 ASN HB3 H 2.358 0.02 1 515 62 62 ASN HD21 H 6.962 0.02 1 516 62 62 ASN HD22 H 6.465 0.02 1 517 62 62 ASN C C 172.217 0.05 1 518 62 62 ASN CA C 48.627 0.05 1 519 62 62 ASN CB C 34.339 0.05 1 520 62 62 ASN N N 120.625 0.05 1 521 62 62 ASN ND2 N 108.526 0.05 1 522 63 63 TYR H H 6.994 0.02 1 523 63 63 TYR HA H 4.477 0.02 1 524 63 63 TYR HB2 H 3.041 0.02 1 525 63 63 TYR HB3 H 2.366 0.02 1 526 63 63 TYR C C 172.042 0.05 1 527 63 63 TYR CA C 56.210 0.05 1 528 63 63 TYR CB C 36.755 0.05 1 529 63 63 TYR N N 116.333 0.05 1 530 64 64 VAL H H 8.841 0.02 1 531 64 64 VAL HA H 3.689 0.02 1 532 64 64 VAL HB H 1.572 0.02 1 533 64 64 VAL HG1 H 0.539 0.02 2 534 64 64 VAL HG2 H 0.120 0.02 2 535 64 64 VAL C C 175.531 0.05 1 536 64 64 VAL CA C 61.550 0.05 1 537 64 64 VAL CB C 30.583 0.05 1 538 64 64 VAL CG1 C 21.285 0.05 1 539 64 64 VAL CG2 C 19.200 0.05 1 540 64 64 VAL N N 123.889 0.05 1 541 65 65 THR H H 8.850 0.02 1 542 65 65 THR HA H 4.210 0.02 1 543 65 65 THR HB H 3.931 0.02 1 544 65 65 THR HG2 H 0.930 0.02 2 545 65 65 THR C C 175.388 0.05 1 546 65 65 THR CA C 60.109 0.05 1 547 65 65 THR CB C 66.710 0.05 1 548 65 65 THR CG2 C 20.020 0.05 1 549 65 65 THR N N 119.739 0.05 1 550 66 66 GLY H H 6.907 0.02 1 551 66 66 GLY HA2 H 3.769 0.02 1 552 66 66 GLY HA3 H 3.583 0.02 1 553 66 66 GLY C C 173.131 0.05 1 554 66 66 GLY CA C 42.950 0.05 1 555 66 66 GLY N N 108.712 0.05 1 556 67 67 LEU H H 7.723 0.02 1 557 67 67 LEU HA H 4.628 0.02 1 558 67 67 LEU HB2 H 1.182 0.02 1 559 67 67 LEU HB3 H 1.057 0.02 1 560 67 67 LEU HD1 H 0.333 0.02 2 561 67 67 LEU HD2 H 0.203 0.02 2 562 67 67 LEU C C 167.522 0.05 1 563 67 67 LEU CA C 51.200 0.05 1 564 67 67 LEU CB C 42.747 0.05 1 565 67 67 LEU CD1 C 23.666 0.05 1 566 67 67 LEU CD2 C 22.730 0.05 1 567 67 67 LEU N N 118.448 0.05 1 568 68 68 HIS H H 8.003 0.02 1 569 68 68 HIS HA H 4.890 0.02 1 570 68 68 HIS HB2 H 3.000 0.02 1 571 68 68 HIS HB3 H 2.466 0.02 1 572 68 68 HIS HD2 H 6.330 0.02 1 573 68 68 HIS C C 174.161 0.05 1 574 68 68 HIS CA C 52.180 0.05 1 575 68 68 HIS CB C 31.877 0.05 1 576 68 68 HIS N N 116.650 0.05 1 577 69 69 THR H H 8.515 0.02 1 578 69 69 THR HA H 4.808 0.02 1 579 69 69 THR HB H 4.213 0.02 1 580 69 69 THR HG2 H 1.188 0.02 2 581 69 69 THR C C 172.511 0.05 1 582 69 69 THR CA C 60.130 0.05 1 583 69 69 THR CB C 67.840 0.05 1 584 69 69 THR CG2 C 20.470 0.05 1 585 69 69 THR N N 114.721 0.05 1 586 70 70 CYS H H 7.731 0.02 1 587 70 70 CYS HA H 4.786 0.02 1 588 70 70 CYS HB2 H 3.098 0.02 1 589 70 70 CYS HB3 H 2.980 0.02 1 590 70 70 CYS C C 172.053 0.05 1 591 70 70 CYS CA C 51.950 0.05 1 592 70 70 CYS CB C 43.320 0.05 1 593 70 70 CYS N N 117.575 0.05 1 594 71 71 ASP H H 8.370 0.02 1 595 71 71 ASP HA H 4.993 0.02 1 596 71 71 ASP HB2 H 2.706 0.02 1 597 71 71 ASP HB3 H 2.400 0.02 1 598 71 71 ASP C C 169.692 0.05 1 599 71 71 ASP CA C 48.815 0.05 1 600 71 71 ASP CB C 40.118 0.05 1 601 71 71 ASP N N 120.975 0.05 1 602 72 72 PRO HA H 4.145 0.02 1 603 72 72 PRO HB2 H 1.974 0.02 1 604 72 72 PRO HB3 H 1.891 0.02 1 605 72 72 PRO HD2 H 3.815 0.02 2 606 72 72 PRO HD3 H 3.815 0.02 2 607 72 72 PRO HG2 H 1.870 0.02 1 608 72 72 PRO HG3 H 1.780 0.02 1 609 72 72 PRO CA C 61.360 0.05 1 610 72 72 PRO CB C 30.141 0.05 1 611 72 72 PRO CD C 48.897 0.05 1 612 72 72 PRO CG C 24.900 0.05 1 613 73 73 ALA H H 8.169 0.02 1 614 73 73 ALA HA H 4.247 0.02 1 615 73 73 ALA HB H 1.311 0.02 2 616 73 73 ALA C C 174.353 0.05 1 617 73 73 ALA CA C 50.370 0.05 1 618 73 73 ALA CB C 17.230 0.05 1 619 73 73 ALA N N 122.390 0.05 1 620 74 74 THR H H 7.704 0.02 1 621 74 74 THR C C 175.770 0.05 1 622 74 74 THR CA C 57.794 0.05 1 623 74 74 THR CB C 67.994 0.05 1 624 74 74 THR N N 114.834 0.05 1 625 75 75 PRO HA H 4.386 0.02 1 626 75 75 PRO HB2 H 2.231 0.02 1 627 75 75 PRO HB3 H 1.874 0.02 1 628 75 75 PRO HD2 H 3.750 0.02 1 629 75 75 PRO HD3 H 3.621 0.02 1 630 75 75 PRO HG2 H 1.935 0.02 2 631 75 75 PRO HG3 H 1.935 0.02 2 632 75 75 PRO CA C 61.440 0.05 1 633 75 75 PRO CB C 30.088 0.05 1 634 75 75 PRO CD C 48.997 0.05 1 635 75 75 PRO CG C 25.430 0.05 1 636 76 76 SER H H 8.209 0.02 1 637 76 76 SER HA H 4.373 0.02 1 638 76 76 SER HB2 H 3.782 0.02 2 639 76 76 SER HB3 H 3.782 0.02 2 640 76 76 SER C C 175.051 0.05 1 641 76 76 SER CA C 56.360 0.05 1 642 76 76 SER CB C 61.939 0.05 1 643 76 76 SER N N 115.319 0.05 1 644 77 77 GLY H H 8.124 0.02 1 645 77 77 GLY HA2 H 4.093 0.02 1 646 77 77 GLY HA3 H 3.577 0.02 1 647 77 77 GLY C C 173.087 0.05 1 648 77 77 GLY CA C 43.555 0.05 1 649 77 77 GLY N N 110.791 0.05 1 650 78 78 VAL H H 7.318 0.02 1 651 78 78 VAL HA H 3.989 0.02 1 652 78 78 VAL HB H 1.979 0.02 1 653 78 78 VAL HG1 H 0.785 0.02 2 654 78 78 VAL HG2 H 0.744 0.02 2 655 78 78 VAL C C 171.243 0.05 1 656 78 78 VAL CA C 61.449 0.05 1 657 78 78 VAL CB C 31.340 0.05 1 658 78 78 VAL CG1 C 19.600 0.05 1 659 78 78 VAL CG2 C 17.862 0.05 1 660 78 78 VAL N N 122.088 0.05 1 stop_ save_