data_15000 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of chicken villin headpiece subdomain containing a fluorinated side chain in the core ; _BMRB_accession_number 15000 _BMRB_flat_file_name bmr15000.str _Entry_type original _Submission_date 2006-09-07 _Accession_date 2006-09-07 _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 Cornilescu Claudia C. . 2 Cornilescu Gabriel . . 3 Hadley Erik B. . 4 Gellman Samuel H. . 5 Markley John L. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 193 "13C chemical shifts" 77 "15N chemical shifts" 40 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-17 update BMRB 'complete entry citation' 2006-10-20 original author 'original release' stop_ _Original_release_date 2006-09-07 save_ ############################# # Citation for this entry # ############################# save_citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Solution structure of a small protein containing a fluorinated side chain in the core. ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 17123960 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Cornilescu Gabriel . . 2 Hadley Erik B. . 3 Woll Matthew G. . 4 Markley John L. . 5 Gellman Samuel H. . 6 Cornilescu Claudia C. . stop_ _Journal_abbreviation 'Protein Sci.' _Journal_volume 16 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 14 _Page_last 19 _Year 2007 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name F5-Phe-cVHP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label F5-Phe-cVHP $F5-Phe-cVHP stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state 'all free' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_F5-Phe-cVHP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common F5-Phe-cVHP _Molecular_mass . _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 35 _Mol_residue_sequence ; LSDEDFRAVXGMTRSAFANL PLWRQQNLRRERGLF ; loop_ _Residue_seq_code _Residue_label 1 LEU 2 SER 3 ASP 4 GLU 5 ASP 6 PHE 7 ARG 8 ALA 9 VAL 10 PHF 11 GLY 12 MET 13 THR 14 ARG 15 SER 16 ALA 17 PHE 18 ALA 19 ASN 20 LEU 21 PRO 22 LEU 23 TRP 24 ARG 25 GLN 26 GLN 27 ASN 28 LEU 29 ARG 30 ARG 31 GLU 32 ARG 33 GLY 34 LEU 35 PHE stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . save_ ###################### # Polymer residues # ###################### save_chem_comp_PHF _Saveframe_category polymer_residue _Mol_type non-polymer _Name_common 'HF-OXO-PHOSPHATE CLUSTER PHF' _BMRB_code . _PDB_code PHF _Standard_residue_derivative . _Molecular_mass 1302.497 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Thu Sep 29 18:11:24 2011 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons HFA HFA HF . 0 . ? O01 O01 O . 0 . ? O02 O02 O . 0 . ? OAE OAE O . 0 . ? OA1 OA1 O . 0 . ? OAB OAB O . 0 . ? HFB HFB HF . 0 . ? OBC OBC O . 0 . ? OBD OBD O . 0 . ? OB1 OB1 O . 0 . ? OB2 OB2 O . 0 . ? OB3 OB3 O . 0 . ? HFC HFC HF . 0 . ? OCD OCD O . 0 . ? OC1 OC1 O . 0 . ? OC2 OC2 O . 0 . ? OC3 OC3 O . 0 . ? HFD HFD HF . 0 . ? ODE ODE O . 0 . ? OD1 OD1 O . 0 . ? HFE HFE HF . 0 . ? OE1 OE1 O . 0 . ? OE2 OE2 O . 0 . ? OE3 OE3 O . 0 . ? P P P . 0 . ? O1 O1 O . 0 . ? O2 O2 O . 0 . ? O3 O3 O . 0 . ? O4 O4 O . 0 . ? HA11 HA11 H . 0 . ? HB11 HB11 H . 0 . ? HB21 HB21 H . 0 . ? HB31 HB31 H . 0 . ? HC11 HC11 H . 0 . ? HC21 HC21 H . 0 . ? HC31 HC31 H . 0 . ? HD11 HD11 H . 0 . ? HE11 HE11 H . 0 . ? HE21 HE21 H . 0 . ? HE31 HE31 H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING HFA O01 ? ? SING HFA O02 ? ? SING HFA OAE ? ? SING HFA OA1 ? ? SING HFA OAB ? ? SING HFA O3 ? ? SING O01 HFD ? ? SING O01 HFE ? ? SING O02 HFB ? ? SING O02 HFC ? ? SING O02 HFD ? ? SING OAE HFE ? ? SING OA1 HA11 ? ? SING OAB HFB ? ? SING HFB OBC ? ? SING HFB OBD ? ? SING HFB OB1 ? ? SING HFB OB2 ? ? SING HFB OB3 ? ? SING OBC HFC ? ? SING OBD HFD ? ? SING OB1 HB11 ? ? SING OB2 HB21 ? ? SING OB3 HB31 ? ? SING HFC OCD ? ? SING HFC OC1 ? ? SING HFC OC2 ? ? SING HFC OC3 ? ? SING OCD HFD ? ? SING OC1 HC11 ? ? SING OC2 HC21 ? ? SING OC3 HC31 ? ? SING HFD ODE ? ? SING HFD OD1 ? ? SING HFD O2 ? ? SING ODE HFE ? ? SING OD1 HD11 ? ? SING HFE OE1 ? ? SING HFE OE2 ? ? SING HFE OE3 ? ? SING HFE O1 ? ? SING OE1 HE11 ? ? SING OE2 HE21 ? ? SING OE3 HE31 ? ? SING P O1 ? ? SING P O2 ? ? SING P O3 ? ? DOUB P O4 ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $F5-Phe-cVHP chicken 9031 Eukaryota Metazoa Gallus gallus 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 $F5-Phe-cVHP 'chemical synthesis' . . . . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_unlabeled_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F5-Phe-cVHP 4 mM 'natural abundance' stop_ save_ save_selectively_labeled_sample _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $F5-Phe-cVHP 2 mM '[15N]-Ala, Phe, Leu' stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Vendor _Address _Electronic_address 'F Delaglio, S Grzesiek, GW Vuister, G Zhu, J Pfeifer and A Bax' . . stop_ loop_ _Task processing stop_ _Details . save_ save_PIPP _Saveframe_category software _Name PIPP _Version . loop_ _Vendor _Address _Electronic_address 'D Garrett' . . stop_ loop_ _Task 'chemical shift assignment' 'data analysis' 'peak picking' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address 'T Goddard' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_CYANA _Saveframe_category software _Name CYANA _Version . loop_ _Vendor _Address _Electronic_address 'P Guntert, C Mumenthaler and K Wuthrich' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'CD Schwieters, JJ Kuszewski, N Tjandra and GM Clore' . . stop_ loop_ _Task refinement 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'QNP room temperature probe' save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details 'cryogenic probe' save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 750 _Details 'cryogenic probe' save_ save_spectrometer_4 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details 'cryogenic probe' save_ save_spectrometer_5 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details 'cryogenic probe' save_ save_spectrometer_6 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 900 _Details 'room temperature probe' save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $unlabeled_sample save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $unlabeled_sample save_ save_2D_COSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D COSY' _Sample_label $unlabeled_sample save_ save_2D_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D TOCSY' _Sample_label $unlabeled_sample save_ save_2D_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label $unlabeled_sample save_ save_2D_1H-15N_HSQC_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $selectively_labeled_sample save_ save_2D_HNCO_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCO' _Sample_label $selectively_labeled_sample save_ save_2D_HNCACB_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNCACB' _Sample_label $selectively_labeled_sample save_ save_2D_HNHA_9 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNHA' _Sample_label $selectively_labeled_sample save_ save_2D_HNHB_10 _Saveframe_category NMR_applied_experiment _Experiment_name '2D HNHB' _Sample_label $selectively_labeled_sample save_ save_19F-HOESY_11 _Saveframe_category NMR_applied_experiment _Experiment_name 19F-HOESY _Sample_label $unlabeled_sample save_ ####################### # Sample conditions # ####################### save_sample_conditions _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 10 . mM pH 5.0 0.1 pH pressure 1 . atm temperature 298 0.2 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 . indirect . . . 0.251449530 H2O H 1 protons ppm 4.773 internal direct . . . 1.0 DSS N 15 'methyl protons' ppm 0.00 . 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' '2D COSY' '2D TOCSY' '2D NOESY' '2D HNCO' '2D HNCACB' '2D HNHA' '2D HNHB' 19F-HOESY stop_ loop_ _Sample_label $unlabeled_sample $selectively_labeled_sample stop_ _Sample_conditions_label $sample_conditions _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name F5-Phe-cVHP _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 2 2 SER H H 9.3070 0.01 . 2 2 2 SER HA H 4.5970 0.01 . 3 2 2 SER HB2 H 4.3010 0.01 . 4 2 2 SER HB3 H 4.0550 0.01 . 5 2 2 SER CB C 64.6000 0.1 . 6 2 2 SER N N 121.5800 0.1 . 7 3 3 ASP H H 8.0740 0.01 . 8 3 3 ASP HA H 4.5580 0.01 . 9 3 3 ASP HB2 H 2.835 0.01 . 10 3 3 ASP HB3 H 2.754 0.01 . 11 3 3 ASP CA C 57.6400 0.1 . 12 3 3 ASP N N 121.1040 0.1 . 13 4 4 GLU H H 8.6520 0.01 . 14 4 4 GLU HA H 4.1420 0.01 . 15 4 4 GLU HB2 H 2.0520 0.01 . 16 4 4 GLU HB3 H 2.0320 0.01 . 17 4 4 GLU HG2 H 2.4540 0.01 . 18 4 4 GLU CB C 28.1200 0.1 . 19 4 4 GLU CG C 33.2720 0.1 . 20 4 4 GLU N N 119.8900 0.1 . 21 5 5 ASP H H 9.1190 0.01 . 22 5 5 ASP HA H 4.4690 0.01 . 23 5 5 ASP HB2 H 2.758 0.01 . 24 5 5 ASP HB3 H 2.758 0.01 . 25 5 5 ASP C C 179.7560 0.1 . 26 5 5 ASP CA C 55.6860 0.1 . 27 5 5 ASP N N 122.3110 0.1 . 28 6 6 PHE H H 8.7160 0.01 . 29 6 6 PHE HA H 3.9020 0.01 . 30 6 6 PHE HB2 H 3.2940 0.01 . 31 6 6 PHE HB3 H 2.9960 0.01 . 32 6 6 PHE HD1 H 7.1650 0.01 . 33 6 6 PHE HE1 H 7.2450 0.01 . 34 6 6 PHE HZ H 7.1350 0.01 . 35 6 6 PHE CA C 61.4620 0.1 . 36 6 6 PHE CB C 39.7600 0.1 . 37 6 6 PHE N N 121.4090 0.1 . 38 7 7 ARG H H 8.3170 0.01 . 39 7 7 ARG HA H 3.9360 0.01 . 40 7 7 ARG HB2 H 2.1160 0.01 . 41 7 7 ARG HB3 H 1.9990 0.01 . 42 7 7 ARG HG2 H 1.9080 0.01 . 43 7 7 ARG HG3 H 1.7080 0.01 . 44 7 7 ARG HD2 H 3.2910 0.01 . 45 7 7 ARG HD3 H 3.2470 0.01 . 46 7 7 ARG HE H 7.5260 0.01 . 47 7 7 ARG C C 182.0030 0.1 . 48 7 7 ARG CA C 58.7600 0.1 . 49 7 7 ARG N N 119.0710 0.1 . 50 7 7 ARG NE N 118.6700 0.1 . 51 8 8 ALA H H 7.5950 0.01 . 52 8 8 ALA HA H 4.1320 0.01 . 53 8 8 ALA HB H 1.4960 0.01 . 54 8 8 ALA CA C 54.6650 0.1 . 55 8 8 ALA CB C 18.6300 0.1 . 56 8 8 ALA N N 121.6840 0.1 . 57 9 9 VAL H H 8.1380 0.01 . 58 9 9 VAL HA H 3.6640 0.01 . 59 9 9 VAL HB H 1.6960 0.01 . 60 9 9 VAL HG1 H 0.8810 0.01 . 61 9 9 VAL HG2 H 0.3660 0.01 . 62 9 9 VAL CA C 64.8700 0.1 . 63 9 9 VAL CG2 C 20.6100 0.1 . 64 9 9 VAL N N 117.5230 0.1 . 65 10 10 PHF H H 8.8590 0.01 . 66 10 10 PHF HA H 4.1690 0.01 . 67 10 10 PHF HB2 H 2.8570 0.01 . 68 10 10 PHF HB3 H 2.6110 0.01 . 69 10 10 PHF CB C 39.5300 0.1 . 70 10 10 PHF N N 114.7560 0.1 . 71 11 11 GLY H H 7.7630 0.01 . 72 11 11 GLY HA2 H 3.9910 0.01 . 73 11 11 GLY HA3 H 3.9550 0.01 . 74 11 11 GLY CA C 46.5500 0.1 . 75 11 11 GLY N N 108.4590 0.1 . 76 12 12 MET H H 7.6520 0.01 . 77 12 12 MET HA H 4.7460 0.01 . 78 12 12 MET HB2 H 2.3240 0.01 . 79 12 12 MET HB3 H 2.1180 0.01 . 80 12 12 MET HG2 H 2.7900 0.01 . 81 12 12 MET HG3 H 2.4000 0.01 . 82 12 12 MET HE H 2.1560 0.01 . 83 12 12 MET CA C 53.8540 0.1 . 84 12 12 MET CB C 34.7230 0.1 . 85 12 12 MET CE C 16.6500 0.1 . 86 12 12 MET N N 113.7970 0.1 . 87 13 13 THR H H 8.2830 0.01 . 88 13 13 THR HA H 4.6640 0.01 . 89 13 13 THR HB H 4.4390 0.01 . 90 13 13 THR HG2 H 1.3370 0.01 . 91 13 13 THR CA C 70.8700 0.1 . 92 13 13 THR N N 107.9930 0.1 . 93 14 14 ARG H H 8.6940 0.01 . 94 14 14 ARG HA H 3.1370 0.01 . 95 14 14 ARG HB2 H 1.3670 0.01 . 96 14 14 ARG HB3 H 1.1280 0.01 . 97 14 14 ARG HG2 H 0.9040 0.01 . 98 14 14 ARG HG3 H 0.7630 0.01 . 99 14 14 ARG HD2 H 2.8370 0.01 . 100 14 14 ARG HD3 H 2.7910 0.01 . 101 14 14 ARG HE H 7.1050 0.01 . 102 14 14 ARG CA C 59.5300 0.1 . 103 14 14 ARG CB C 29.5800 0.1 . 104 14 14 ARG CG C 26.6400 0.1 . 105 14 14 ARG N N 122.3380 0.1 . 106 14 14 ARG NE N 118.6700 0.1 . 107 15 15 SER H H 8.2080 0.01 . 108 15 15 SER HA H 4.0480 0.01 . 109 15 15 SER HB2 H 3.7710 0.01 . 110 15 15 SER HB3 H 3.7370 0.01 . 111 15 15 SER C C 178.9080 0.1 . 112 15 15 SER CA C 61.0380 0.1 . 113 15 15 SER CB C 62.4500 0.1 . 114 15 15 SER N N 113.4480 0.1 . 115 16 16 ALA H H 7.6910 0.01 . 116 16 16 ALA HA H 4.0500 0.01 . 117 16 16 ALA HB H 1.4460 0.01 . 118 16 16 ALA C C 183.5770 0.1 . 119 16 16 ALA CA C 54.8960 0.1 . 120 16 16 ALA CB C 18.6300 0.1 . 121 16 16 ALA N N 125.0430 0.1 . 122 17 17 PHE H H 8.2050 0.01 . 123 17 17 PHE HA H 4.1140 0.01 . 124 17 17 PHE HB2 H 3.0680 0.01 . 125 17 17 PHE HB3 H 3.0370 0.01 . 126 17 17 PHE HD1 H 6.6420 0.01 . 127 17 17 PHE HE1 H 5.8430 0.01 . 128 17 17 PHE HZ H 7.1920 0.01 . 129 17 17 PHE C C 179.5280 0.1 . 130 17 17 PHE CA C 61.3210 0.1 . 131 17 17 PHE CB C 39.8600 0.1 . 132 17 17 PHE N N 120.1470 0.1 . 133 18 18 ALA H H 7.9830 0.01 . 134 18 18 ALA HA H 3.8820 0.01 . 135 18 18 ALA HB H 1.4100 0.01 . 136 18 18 ALA CA C 53.6330 0.1 . 137 18 18 ALA CB C 18.3600 0.1 . 138 18 18 ALA N N 118.3780 0.1 . 139 19 19 ASN H H 7.1620 0.01 . 140 19 19 ASN HA H 4.6330 0.01 . 141 19 19 ASN HB2 H 2.8460 0.01 . 142 19 19 ASN HB3 H 2.6260 0.01 . 143 19 19 ASN C C 178.5760 0.1 . 144 19 19 ASN N N 113.4050 0.1 . 145 20 20 LEU H H 7.3430 0.01 . 146 20 20 LEU HA H 4.3260 0.01 . 147 20 20 LEU HB2 H 1.6080 0.01 . 148 20 20 LEU HG H 0.8330 0.01 . 149 20 20 LEU HD1 H 0.722 0.01 . 150 20 20 LEU HD2 H 0.581 0.01 . 151 20 20 LEU CA C 53.0440 0.1 . 152 20 20 LEU CB C 41.5000 0.1 . 153 20 20 LEU N N 121.9710 0.1 . 154 21 21 PRO HA H 4.3600 0.01 . 155 21 21 PRO HB2 H 2.3680 0.01 . 156 21 21 PRO HB3 H 1.1450 0.01 . 157 21 21 PRO HG2 H 2.1000 0.01 . 158 21 21 PRO HG3 H 1.6200 0.01 . 159 21 21 PRO HD2 H 3.8030 0.01 . 160 21 21 PRO HD3 H 3.0990 0.01 . 161 21 21 PRO C C 180.6470 0.1 . 162 21 21 PRO CA C 62.4110 0.1 . 163 21 21 PRO CB C 32.4800 0.1 . 164 21 21 PRO CD C 49.9440 0.1 . 165 22 22 LEU H H 8.8270 0.01 . 166 22 22 LEU HA H 3.8010 0.01 . 167 22 22 LEU HB2 H 1.7230 0.01 . 168 22 22 LEU HD1 H 0.9440 0.01 . 169 22 22 LEU HD2 H 0.9180 0.01 . 170 22 22 LEU CA C 58.7470 0.1 . 171 22 22 LEU CB C 42.6800 0.1 . 172 22 22 LEU CG C 27.0550 0.1 . 173 22 22 LEU CD2 C 22.7400 0.1 . 174 22 22 LEU N N 125.4970 0.1 . 175 23 23 TRP H H 8.0050 0.01 . 176 23 23 TRP HA H 4.4220 0.01 . 177 23 23 TRP HB2 H 3.4920 0.01 . 178 23 23 TRP HB3 H 3.2170 0.01 . 179 23 23 TRP HD1 H 7.5480 0.01 . 180 23 23 TRP HE1 H 10.4780 0.01 . 181 23 23 TRP HE3 H 7.380 0.01 . 182 23 23 TRP HZ2 H 7.510 0.01 . 183 23 23 TRP HZ3 H 7.090 0.01 . 184 23 23 TRP HH2 H 7.220 0.01 . 185 23 23 TRP CA C 63.8900 0.1 . 186 23 23 TRP CB C 27.0000 0.1 . 187 23 23 TRP N N 114.9860 0.1 . 188 23 23 TRP NE1 N 130.4080 0.1 . 189 24 24 ARG H H 6.1790 0.01 . 190 24 24 ARG HA H 3.6720 0.01 . 191 24 24 ARG HB2 H 1.3340 0.01 . 192 24 24 ARG HG2 H 0.8350 0.01 . 193 24 24 ARG HG3 H 0.6320 0.01 . 194 24 24 ARG HD2 H 2.9230 0.01 . 195 24 24 ARG HD3 H 2.8150 0.01 . 196 24 24 ARG HE H 7.1060 0.01 . 197 24 24 ARG CA C 58.2600 0.1 . 198 24 24 ARG CB C 29.4500 0.1 . 199 24 24 ARG CG C 26.6800 0.1 . 200 24 24 ARG CD C 42.9400 0.1 . 201 24 24 ARG N N 122.9090 0.1 . 202 24 24 ARG NE N 118.6700 0.1 . 203 25 25 GLN H H 7.6280 0.01 . 204 25 25 GLN HA H 3.5400 0.01 . 205 25 25 GLN HB2 H 1.8240 0.01 . 206 25 25 GLN HB3 H 1.7920 0.01 . 207 25 25 GLN HG2 H 2.0660 0.01 . 208 25 25 GLN CA C 59.5700 0.1 . 209 25 25 GLN CB C 27.7000 0.1 . 210 25 25 GLN CG C 34.7500 0.1 . 211 25 25 GLN N N 119.0840 0.1 . 212 26 26 GLN H H 8.3870 0.01 . 213 26 26 GLN HA H 4.0450 0.01 . 214 26 26 GLN HB2 H 2.2570 0.01 . 215 26 26 GLN HB3 H 2.0740 0.01 . 216 26 26 GLN HG2 H 2.5450 0.01 . 217 26 26 GLN HG3 H 2.4130 0.01 . 218 26 26 GLN CA C 58.8900 0.1 . 219 26 26 GLN CB C 28.2800 0.1 . 220 26 26 GLN CG C 33.9920 0.1 . 221 26 26 GLN N N 115.7490 0.1 . 222 27 27 ASN H H 7.8300 0.01 . 223 27 27 ASN HA H 4.5200 0.01 . 224 27 27 ASN HB2 H 3.0200 0.01 . 225 27 27 ASN HB3 H 2.925 0.01 . 226 27 27 ASN C C 180.5860 0.1 . 227 27 27 ASN CA C 56.4410 0.1 . 228 27 27 ASN CB C 38.4500 0.1 . 229 27 27 ASN N N 119.2300 0.1 . 230 28 28 LEU H H 8.2880 0.01 . 231 28 28 LEU HA H 4.1160 0.01 . 232 28 28 LEU HB2 H 2.2120 0.01 . 233 28 28 LEU HB3 H 1.7020 0.01 . 234 28 28 LEU HG H 1.8340 0.01 . 235 28 28 LEU HD1 H 0.9700 0.01 . 236 28 28 LEU HD2 H 0.9460 0.01 . 237 28 28 LEU CA C 58.3890 0.1 . 238 28 28 LEU CB C 41.9500 0.1 . 239 28 28 LEU N N 121.0320 0.1 . 240 29 29 ARG H H 8.1980 0.01 . 241 29 29 ARG HA H 4.1160 0.01 . 242 29 29 ARG HB2 H 2.0080 0.01 . 243 29 29 ARG HG2 H 1.7850 0.01 . 244 29 29 ARG HG3 H 1.6480 0.01 . 245 29 29 ARG HD2 H 3.2350 0.01 . 246 29 29 ARG HE H 7.2790 0.01 . 247 29 29 ARG CA C 58.9100 0.1 . 248 29 29 ARG CB C 30.1900 0.1 . 249 29 29 ARG CG C 27.7600 0.1 . 250 29 29 ARG CD C 43.4200 0.1 . 251 29 29 ARG N N 119.5150 0.1 . 252 29 29 ARG NE N 118.6700 0.1 . 253 30 30 ARG H H 7.9960 0.01 . 254 30 30 ARG HA H 4.2370 0.01 . 255 30 30 ARG HB2 H 1.8960 0.01 . 256 30 30 ARG HB3 H 1.8840 0.01 . 257 30 30 ARG HG2 H 1.6090 0.01 . 258 30 30 ARG HG3 H 1.5040 0.01 . 259 30 30 ARG HD2 H 3.1340 0.01 . 260 30 30 ARG HD3 H 3.0900 0.01 . 261 30 30 ARG HE H 7.3580 0.01 . 262 30 30 ARG CA C 58.6200 0.1 . 263 30 30 ARG CB C 29.8200 0.1 . 264 30 30 ARG CD C 43.3900 0.1 . 265 30 30 ARG N N 118.5220 0.1 . 266 30 30 ARG NE N 118.6700 0.1 . 267 31 31 GLU H H 8.1220 0.01 . 268 31 31 GLU HA H 4.1580 0.01 . 269 31 31 GLU HB2 H 2.1860 0.01 . 270 31 31 GLU HG2 H 2.6400 0.01 . 271 31 31 GLU HG3 H 2.5540 0.01 . 272 31 31 GLU N N 118.5770 0.1 . 273 32 32 ARG H H 7.6320 0.01 . 274 32 32 ARG HA H 4.3290 0.01 . 275 32 32 ARG HB2 H 1.8860 0.01 . 276 32 32 ARG HB3 H 1.6240 0.01 . 277 32 32 ARG HG2 H 1.5120 0.01 . 278 32 32 ARG HG3 H 1.4550 0.01 . 279 32 32 ARG HD2 H 2.8930 0.01 . 280 32 32 ARG HD3 H 2.7270 0.01 . 281 32 32 ARG HE H 6.9530 0.01 . 282 32 32 ARG CA C 55.5500 0.1 . 283 32 32 ARG CB C 30.4700 0.1 . 284 32 32 ARG CD C 42.8300 0.1 . 285 32 32 ARG N N 116.3140 0.1 . 286 32 32 ARG NE N 118.6700 0.1 . 287 33 33 GLY H H 7.8600 0.01 . 288 33 33 GLY HA2 H 3.9340 0.01 . 289 33 33 GLY HA3 H 3.8190 0.01 . 290 33 33 GLY C C 176.9180 0.1 . 291 33 33 GLY CA C 46.0240 0.1 . 292 33 33 GLY N N 108.3690 0.1 . 293 34 34 LEU H H 7.7730 0.01 . 294 34 34 LEU HA H 4.4130 0.01 . 295 34 34 LEU HB2 H 1.5010 0.01 . 296 34 34 LEU HG H 1.4060 0.01 . 297 34 34 LEU HD1 H 0.7460 0.01 . 298 34 34 LEU HD2 H 0.6540 0.01 . 299 34 34 LEU CA C 54.0270 0.1 . 300 34 34 LEU CB C 42.2800 0.1 . 301 34 34 LEU CD2 C 25.1400 0.1 . 302 34 34 LEU N N 120.4490 0.1 . 303 35 35 PHE H H 7.7420 0.01 . 304 35 35 PHE HA H 4.4350 0.01 . 305 35 35 PHE HB2 H 3.1220 0.01 . 306 35 35 PHE HB3 H 2.9100 0.01 . 307 35 35 PHE HD1 H 7.2050 0.01 . 308 35 35 PHE HE1 H 7.3150 0.01 . 309 35 35 PHE HZ H 7.2550 0.01 . 310 35 35 PHE N N 123.9010 0.1 . stop_ save_