data_17145 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Chemical Shifts of the R24H Pitx2 Homeodomain Mutant ; _BMRB_accession_number 17145 _BMRB_flat_file_name bmr17145.str _Entry_type original _Submission_date 2010-08-24 _Accession_date 2010-08-24 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details '1H, 13C and 15N Chemical Shifts of the R24H Pitx2 Homeodomain Mutant' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doerdelmann Thomas . . 2 Kojetin Douglas J. . 3 Baird-Titus Jamie M. . 4 Rance Mark . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 406 "13C chemical shifts" 310 "15N chemical shifts" 78 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2011-03-24 update BMRB 'update entry citation' 2010-11-09 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17147 'Pitx2 homeodomain Wild-Type' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title '(1)H, (13)C and (15)N chemical shift assignments for the human Pitx2 homeodomain and a R24H homeodomain mutant.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 21052876 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Doerdelmann Thomas . . 2 Kojetin Douglas J. . 3 Baird-Titus Jamie M. . 4 Rance Mark . . stop_ _Journal_abbreviation 'Biomol. NMR Assignments' _Journal_name_full 'Biomolecular NMR assignments' _Journal_volume 5 _Journal_issue 1 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 105 _Page_last 107 _Year 2011 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Pitx2 homeodomain R24H' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Pitx2 homeodomain R24H' $Pitx2_homeodomain_R24H 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_Pitx2_homeodomain_R24H _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Pitx2_homeodomain_R24H _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 68 _Mol_residue_sequence ; GSQRRQRTHFTSQQLQELEA TFQRNHYPDMSTREEIAVWT NLTEARVRVWFKNRRAKWRK REEFIVTD ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 -1 GLY 2 0 SER 3 1 GLN 4 2 ARG 5 3 ARG 6 4 GLN 7 5 ARG 8 6 THR 9 7 HIS 10 8 PHE 11 9 THR 12 10 SER 13 11 GLN 14 12 GLN 15 13 LEU 16 14 GLN 17 15 GLU 18 16 LEU 19 17 GLU 20 18 ALA 21 19 THR 22 20 PHE 23 21 GLN 24 22 ARG 25 23 ASN 26 24 HIS 27 25 TYR 28 26 PRO 29 27 ASP 30 28 MET 31 29 SER 32 30 THR 33 31 ARG 34 32 GLU 35 33 GLU 36 34 ILE 37 35 ALA 38 36 VAL 39 37 TRP 40 38 THR 41 39 ASN 42 40 LEU 43 41 THR 44 42 GLU 45 43 ALA 46 44 ARG 47 45 VAL 48 46 ARG 49 47 VAL 50 48 TRP 51 49 PHE 52 50 LYS 53 51 ASN 54 52 ARG 55 53 ARG 56 54 ALA 57 55 LYS 58 56 TRP 59 57 ARG 60 58 LYS 61 59 ARG 62 60 GLU 63 61 GLU 64 62 PHE 65 63 ILE 66 64 VAL 67 65 THR 68 66 ASP stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-07-08 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 17147 Pitx2_homeodomain 100.00 68 98.53 98.53 2.57e-39 BMRB 17452 Pitx2_HD 100.00 68 98.53 98.53 2.57e-39 BMRB 18015 PITX2 100.00 68 98.53 98.53 2.57e-39 PDB 2L7F "Solution Structure Of The Pitx2 Homeodomain" 100.00 68 98.53 98.53 2.57e-39 PDB 2L7M "Solution Structure Of The Pitx2 Homeodomain R24h Mutant" 100.00 68 100.00 100.00 1.55e-40 PDB 2LKX "Nmr Structure Of The Homeodomain Of Pitx2 In Complex With A Taatcc Dna Binding Site" 100.00 68 98.53 98.53 2.57e-39 DBJ BAA75247 "Brx1a homeoprotein [Mus musculus]" 88.24 324 98.33 98.33 4.84e-32 DBJ BAA75248 "Brx1b homeoprotein [Mus musculus]" 88.24 317 98.33 98.33 5.00e-31 DBJ BAB69053 "pitx2 [Paralichthys olivaceus]" 88.24 312 98.33 98.33 1.01e-32 DBJ BAD12775 "Pitx homologue [Lethenteron camtschaticum]" 88.24 199 98.33 98.33 1.08e-33 DBJ BAG36699 "unnamed protein product [Homo sapiens]" 88.24 324 98.33 98.33 8.48e-32 EMBL CAA06696 "XPtx2a [Xenopus laevis]" 88.24 326 98.33 98.33 1.46e-30 EMBL CAA06697 "XPtx2b [Xenopus laevis]" 88.24 316 98.33 98.33 9.48e-31 EMBL CAA09455 "Ptx3 protein [Rattus norvegicus]" 88.24 302 98.33 98.33 2.26e-36 EMBL CAB52283 "homeodomain protein Ptx2A [Rattus norvegicus]" 88.24 324 98.33 98.33 5.05e-32 EMBL CAB52284 "homeodomain protein Ptx2B [Rattus norvegicus]" 88.24 271 98.33 98.33 2.71e-31 GB AAB38505 "orthodenticle-like homeobox 2 [Mus musculus]" 88.24 271 98.33 98.33 2.71e-31 GB AAB38864 "solurshin, partial [Mus musculus]" 88.24 255 98.33 98.33 2.94e-31 GB AAB87380 "homeobox protein Pitx3 [Mus musculus]" 88.24 302 98.33 98.33 2.26e-36 GB AAC24502 "homeodomain protein [Homo sapiens]" 88.24 302 98.33 98.33 7.54e-36 GB AAC27322 "transcription factor Pitx2 [Gallus gallus]" 88.24 333 98.33 98.33 9.09e-32 REF NP_000316 "pituitary homeobox 2 isoform c [Homo sapiens]" 88.24 324 98.33 98.33 8.48e-32 REF NP_001017227 "pituitary homeobox 2 [Xenopus (Silurana) tropicalis]" 88.24 345 98.33 98.33 1.76e-32 REF NP_001035436 "pituitary homeobox 1 [Danio rerio]" 88.24 285 98.33 98.33 3.73e-33 REF NP_001035967 "pituitary homeobox 2 isoform c [Mus musculus]" 88.24 324 98.33 98.33 4.18e-32 REF NP_001035969 "pituitary homeobox 2 isoform a [Mus musculus]" 88.24 271 98.33 98.33 2.71e-31 SP O35160 "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" 88.24 302 98.33 98.33 2.26e-36 SP O75364 "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" 88.24 302 98.33 98.33 7.54e-36 SP O93385 "RecName: Full=Pituitary homeobox 2; AltName: Full=Homeobox protein PITX2; Short=cPITX2; AltName: Full=Paired-like homeodomain t" 88.24 333 98.33 98.33 9.09e-32 SP P81062 "RecName: Full=Pituitary homeobox 3; AltName: Full=Homeobox protein PITX3; AltName: Full=Paired-like homeodomain transcription f" 88.24 302 98.33 98.33 2.26e-36 SP P97474 "RecName: Full=Pituitary homeobox 2; AltName: Full=ALL1-responsive protein ARP1; AltName: Full=BRX1 homeoprotein; AltName: Full=" 88.24 317 98.33 98.33 4.46e-31 TPG DAA14908 "TPA: paired-like homeodomain 3-like [Bos taurus]" 88.24 302 98.33 98.33 2.85e-36 TPG DAA28868 "TPA: paired-like homeodomain 2 [Bos taurus]" 88.24 325 98.33 98.33 7.52e-32 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Pitx2_homeodomain_R24H Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Pitx2_homeodomain_R24H 'recombinant technology' . Escherichia coli BL21 pet28 stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Pitx2_homeodomain_R24H 1.5 mM '[U-98% 13C; U-98% 15N]' 'phosphate buffer' 10 mM 'natural abundance' 'sodium sulfate' 150 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_NMRView _Saveframe_category software _Name NMRView _Version . loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details Cryoprobe save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 _Details . save_ save_spectrometer_3 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 500 _Details Cryoprobe 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-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_3D_HNCACB_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_1 save_ save_3D_HNCA_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCA' _Sample_label $sample_1 save_ save_3D_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_1 save_ save_3D_HNCO_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_H(CCO)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D H(CCO)NH' _Sample_label $sample_1 save_ save_3D_HCCH-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCCH-TOCSY' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _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' 0.15 . M pH 7.0 . pH pressure 1 . atm temperature 295 . 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 HNCACB' '3D HNCA' '3D CBCA(CO)NH' '3D HNCO' '3D HBHA(CO)NH' '3D H(CCO)NH' '3D HCCH-TOCSY' '3D 1H-15N NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'Pitx2 homeodomain R24H' _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 0 2 SER HA H 4.4660 0.02 1 2 0 2 SER HB2 H 3.8230 0.02 2 3 0 2 SER HB3 H 3.8520 0.02 2 4 0 2 SER C C 174.6870 0.2 1 5 0 2 SER CA C 58.4500 0.2 1 6 0 2 SER CB C 63.8220 0.2 1 7 1 3 GLN H H 8.6360 0.02 1 8 1 3 GLN HA H 4.2880 0.02 1 9 1 3 GLN HB2 H 1.9590 0.02 2 10 1 3 GLN HB3 H 2.0630 0.02 2 11 1 3 GLN HE21 H 6.8520 0.02 2 12 1 3 GLN HE22 H 7.5600 0.02 2 13 1 3 GLN HG2 H 2.3390 0.02 2 14 1 3 GLN C C 176.0650 0.2 1 15 1 3 GLN CA C 55.9820 0.2 1 16 1 3 GLN CB C 29.2550 0.2 1 17 1 3 GLN CG C 33.8140 0.2 1 18 1 3 GLN N N 122.5280 0.2 1 19 1 3 GLN NE2 N 112.8050 0.2 1 20 2 4 ARG H H 8.4360 0.02 1 21 2 4 ARG HB2 H 1.7330 0.02 2 22 2 4 ARG HB3 H 1.7820 0.02 2 23 2 4 ARG HD2 H 3.1610 0.02 2 24 2 4 ARG HG2 H 1.6030 0.02 2 25 2 4 ARG C C 176.4570 0.2 1 26 2 4 ARG CA C 56.1980 0.2 1 27 2 4 ARG CB C 30.6340 0.2 1 28 2 4 ARG CD C 43.2280 0.2 1 29 2 4 ARG CG C 27.0210 0.2 1 30 2 4 ARG N N 122.6160 0.2 1 31 3 5 ARG H H 8.4350 0.02 1 32 3 5 ARG HA H 4.2490 0.02 1 33 3 5 ARG HB2 H 1.7490 0.02 2 34 3 5 ARG HD2 H 3.1460 0.02 2 35 3 5 ARG HG2 H 1.5850 0.02 2 36 3 5 ARG C C 176.3220 0.2 1 37 3 5 ARG CA C 56.2220 0.2 1 38 3 5 ARG CB C 30.6990 0.2 1 39 3 5 ARG CD C 43.2330 0.2 1 40 3 5 ARG CG C 27.1020 0.2 1 41 3 5 ARG N N 122.4600 0.2 1 42 4 6 GLN H H 8.4810 0.02 1 43 4 6 GLN HA H 4.2670 0.02 1 44 4 6 GLN HB2 H 2.0490 0.02 2 45 4 6 GLN HB3 H 1.9370 0.02 2 46 4 6 GLN HE21 H 7.5580 0.02 2 47 4 6 GLN HE22 H 6.8420 0.02 2 48 4 6 GLN HG2 H 2.3190 0.02 2 49 4 6 GLN C C 175.9950 0.2 1 50 4 6 GLN CA C 55.9000 0.2 1 51 4 6 GLN CB C 29.3690 0.2 1 52 4 6 GLN CG C 33.8450 0.2 1 53 4 6 GLN N N 121.9540 0.2 1 54 4 6 GLN NE2 N 112.7630 0.2 1 55 5 7 ARG H H 8.4880 0.02 1 56 5 7 ARG HA H 4.3320 0.02 1 57 5 7 ARG HB2 H 1.7910 0.02 2 58 5 7 ARG HD2 H 3.1410 0.02 2 59 5 7 ARG HG2 H 1.5710 0.02 2 60 5 7 ARG C C 176.3250 0.2 1 61 5 7 ARG CA C 56.2070 0.2 1 62 5 7 ARG CB C 30.9000 0.2 1 63 5 7 ARG CD C 43.1950 0.2 1 64 5 7 ARG CG C 27.1670 0.2 1 65 5 7 ARG N N 122.7330 0.2 1 66 6 8 THR H H 8.2230 0.02 1 67 6 8 THR HA H 4.1630 0.02 1 68 6 8 THR HB H 4.0090 0.02 1 69 6 8 THR HG2 H 1.0140 0.02 1 70 6 8 THR C C 173.9220 0.2 1 71 6 8 THR CA C 61.8990 0.2 1 72 6 8 THR CB C 69.6560 0.2 1 73 6 8 THR CG2 C 21.5740 0.2 1 74 6 8 THR N N 115.2830 0.2 1 75 7 9 HIS H H 8.2390 0.02 1 76 7 9 HIS HA H 4.5850 0.02 1 77 7 9 HIS HB2 H 2.8980 0.02 2 78 7 9 HIS HB3 H 2.9980 0.02 2 79 7 9 HIS HD2 H 6.9510 0.02 1 80 7 9 HIS HE1 H 7.9250 0.02 1 81 7 9 HIS C C 174.6780 0.2 1 82 7 9 HIS CA C 55.8410 0.2 1 83 7 9 HIS CB C 31.0500 0.2 1 84 7 9 HIS CD2 C 119.8960 0.2 1 85 7 9 HIS CE1 C 137.9710 0.2 1 86 7 9 HIS N N 122.3890 0.2 1 87 8 10 PHE H H 8.2230 0.02 1 88 8 10 PHE HA H 4.9080 0.02 1 89 8 10 PHE HB2 H 2.7260 0.02 2 90 8 10 PHE HB3 H 3.1110 0.02 2 91 8 10 PHE HD1 H 7.1610 0.02 3 92 8 10 PHE HD2 H 7.1610 0.02 3 93 8 10 PHE HE1 H 7.2390 0.02 3 94 8 10 PHE HE2 H 7.2390 0.02 3 95 8 10 PHE HZ H 7.3760 0.02 1 96 8 10 PHE C C 176.4740 0.2 1 97 8 10 PHE CA C 57.0240 0.2 1 98 8 10 PHE CB C 41.4860 0.2 1 99 8 10 PHE CD1 C 131.5690 0.2 1 100 8 10 PHE CD2 C 131.5690 0.2 1 101 8 10 PHE CE1 C 131.3740 0.2 1 102 8 10 PHE CE2 C 131.3740 0.2 1 103 8 10 PHE CZ C 129.1800 0.2 1 104 8 10 PHE N N 121.1080 0.2 1 105 9 11 THR H H 9.0440 0.02 1 106 9 11 THR HA H 4.4950 0.02 1 107 9 11 THR HB H 4.7920 0.02 1 108 9 11 THR HG2 H 1.2890 0.02 1 109 9 11 THR C C 175.5050 0.2 1 110 9 11 THR CA C 60.5040 0.2 1 111 9 11 THR CB C 70.8840 0.2 1 112 9 11 THR CG2 C 21.6950 0.2 1 113 9 11 THR N N 113.2990 0.2 1 114 10 12 SER H H 9.1450 0.02 1 115 10 12 SER HA H 4.1120 0.02 1 116 10 12 SER HB2 H 3.9240 0.02 2 117 10 12 SER C C 177.1710 0.2 1 118 10 12 SER CA C 62.1870 0.2 1 119 10 12 SER CB C 62.2800 0.2 1 120 10 12 SER N N 116.6950 0.2 1 121 11 13 GLN H H 8.3860 0.02 1 122 11 13 GLN HA H 3.9930 0.02 1 123 11 13 GLN HB2 H 2.0900 0.02 2 124 11 13 GLN HB3 H 1.9090 0.02 2 125 11 13 GLN HE21 H 7.6510 0.02 2 126 11 13 GLN HE22 H 6.7390 0.02 2 127 11 13 GLN HG2 H 2.3810 0.02 2 128 11 13 GLN C C 178.6800 0.2 1 129 11 13 GLN CA C 59.4700 0.2 1 130 11 13 GLN CB C 27.9310 0.2 1 131 11 13 GLN CG C 33.6560 0.2 1 132 11 13 GLN N N 121.0600 0.2 1 133 11 13 GLN NE2 N 112.0950 0.2 1 134 12 14 GLN H H 7.7410 0.02 1 135 12 14 GLN HA H 3.8120 0.02 1 136 12 14 GLN HB2 H 1.5480 0.02 2 137 12 14 GLN HB3 H 2.5820 0.02 2 138 12 14 GLN HE21 H 7.7920 0.02 2 139 12 14 GLN HE22 H 6.6160 0.02 2 140 12 14 GLN HG2 H 2.5790 0.02 2 141 12 14 GLN C C 177.8340 0.2 1 142 12 14 GLN CA C 59.3020 0.2 1 143 12 14 GLN CB C 28.0770 0.2 1 144 12 14 GLN CG C 34.8910 0.2 1 145 12 14 GLN N N 119.0070 0.2 1 146 12 14 GLN NE2 N 110.5790 0.2 1 147 13 15 LEU H H 8.2020 0.02 1 148 13 15 LEU HA H 3.5670 0.02 1 149 13 15 LEU HB2 H 1.4980 0.02 2 150 13 15 LEU HB3 H 1.7860 0.02 2 151 13 15 LEU HD1 H 0.8890 0.02 2 152 13 15 LEU HD2 H 0.7090 0.02 2 153 13 15 LEU HG H 1.6530 0.02 1 154 13 15 LEU C C 179.0810 0.2 1 155 13 15 LEU CA C 58.0390 0.2 1 156 13 15 LEU CB C 41.5690 0.2 1 157 13 15 LEU CD1 C 25.1970 0.2 2 158 13 15 LEU CD2 C 23.2810 0.2 2 159 13 15 LEU CG C 26.8080 0.2 1 160 13 15 LEU N N 117.1240 0.2 1 161 14 16 GLN H H 8.0250 0.02 1 162 14 16 GLN HA H 3.9940 0.02 1 163 14 16 GLN HB2 H 2.1030 0.02 2 164 14 16 GLN HB3 H 2.1620 0.02 2 165 14 16 GLN HE21 H 6.8070 0.02 2 166 14 16 GLN HE22 H 7.4090 0.02 2 167 14 16 GLN HG2 H 2.3430 0.02 2 168 14 16 GLN HG3 H 2.4560 0.02 2 169 14 16 GLN C C 179.0690 0.2 1 170 14 16 GLN CA C 59.2610 0.2 1 171 14 16 GLN CB C 28.5170 0.2 1 172 14 16 GLN CG C 34.0010 0.2 1 173 14 16 GLN N N 118.2040 0.2 1 174 14 16 GLN NE2 N 111.6550 0.2 1 175 15 17 GLU H H 7.6910 0.02 1 176 15 17 GLU HA H 4.1370 0.02 1 177 15 17 GLU HB2 H 1.8090 0.02 2 178 15 17 GLU HB3 H 1.9770 0.02 2 179 15 17 GLU HG2 H 2.2040 0.02 2 180 15 17 GLU HG3 H 2.2530 0.02 2 181 15 17 GLU C C 179.9310 0.2 1 182 15 17 GLU CA C 58.6230 0.2 1 183 15 17 GLU CB C 29.5370 0.2 1 184 15 17 GLU CG C 35.7000 0.2 1 185 15 17 GLU N N 120.1040 0.2 1 186 16 18 LEU H H 8.3850 0.02 1 187 16 18 LEU HA H 3.5080 0.02 1 188 16 18 LEU HB2 H -1.0880 0.02 2 189 16 18 LEU HB3 H 0.5100 0.02 2 190 16 18 LEU HD1 H -0.6840 0.02 2 191 16 18 LEU HD2 H 0.3600 0.02 2 192 16 18 LEU HG H 1.1370 0.02 1 193 16 18 LEU C C 178.0470 0.2 1 194 16 18 LEU CA C 58.3750 0.2 1 195 16 18 LEU CB C 38.1080 0.2 1 196 16 18 LEU CD1 C 23.6020 0.2 2 197 16 18 LEU CD2 C 22.4720 0.2 2 198 16 18 LEU CG C 26.1220 0.2 1 199 16 18 LEU N N 123.1920 0.2 1 200 17 19 GLU H H 8.0340 0.02 1 201 17 19 GLU HA H 4.4250 0.02 1 202 17 19 GLU HB2 H 1.9180 0.02 2 203 17 19 GLU HB3 H 2.1480 0.02 2 204 17 19 GLU HG2 H 2.4830 0.02 2 205 17 19 GLU HG3 H 2.2910 0.02 2 206 17 19 GLU C C 178.8660 0.2 1 207 17 19 GLU CA C 58.8270 0.2 1 208 17 19 GLU CB C 28.9780 0.2 1 209 17 19 GLU CG C 34.2770 0.2 1 210 17 19 GLU N N 119.4340 0.2 1 211 18 20 ALA H H 7.8900 0.02 1 212 18 20 ALA HA H 4.1320 0.02 1 213 18 20 ALA HB H 1.4910 0.02 1 214 18 20 ALA C C 181.3940 0.2 1 215 18 20 ALA CA C 55.1790 0.2 1 216 18 20 ALA CB C 18.0210 0.2 1 217 18 20 ALA N N 120.7860 0.2 1 218 19 21 THR H H 7.9810 0.02 1 219 19 21 THR HA H 4.0180 0.02 1 220 19 21 THR HB H 4.5110 0.02 1 221 19 21 THR HG2 H 1.4160 0.02 1 222 19 21 THR C C 176.3620 0.2 1 223 19 21 THR CA C 66.9150 0.2 1 224 19 21 THR CB C 68.2480 0.2 1 225 19 21 THR CG2 C 21.8110 0.2 1 226 19 21 THR N N 113.7840 0.2 1 227 20 22 PHE H H 8.9270 0.02 1 228 20 22 PHE HA H 4.4740 0.02 1 229 20 22 PHE HB2 H 3.3090 0.02 2 230 20 22 PHE HB3 H 3.1750 0.02 2 231 20 22 PHE HD1 H 7.1190 0.02 3 232 20 22 PHE C C 176.2090 0.2 1 233 20 22 PHE CA C 61.4290 0.2 1 234 20 22 PHE CB C 38.6500 0.2 1 235 20 22 PHE N N 124.8370 0.2 1 236 21 23 GLN H H 8.0820 0.02 1 237 21 23 GLN HA H 3.7110 0.02 1 238 21 23 GLN HB2 H 2.0490 0.02 2 239 21 23 GLN HB3 H 2.2100 0.02 2 240 21 23 GLN HE21 H 7.9340 0.02 2 241 21 23 GLN HE22 H 7.0210 0.02 2 242 21 23 GLN HG2 H 2.7400 0.02 2 243 21 23 GLN HG3 H 2.6320 0.02 2 244 21 23 GLN C C 177.7620 0.2 1 245 21 23 GLN CA C 57.9310 0.2 1 246 21 23 GLN CB C 27.8220 0.2 1 247 21 23 GLN CG C 33.5150 0.2 1 248 21 23 GLN N N 113.6090 0.2 1 249 21 23 GLN NE2 N 113.5970 0.2 1 250 22 24 ARG H H 7.1770 0.02 1 251 22 24 ARG HA H 4.1890 0.02 1 252 22 24 ARG HB2 H 1.8630 0.02 2 253 22 24 ARG HB3 H 1.8990 0.02 2 254 22 24 ARG HD2 H 3.1780 0.02 2 255 22 24 ARG HG2 H 1.6100 0.02 2 256 22 24 ARG HG3 H 1.7310 0.02 2 257 22 24 ARG C C 176.3920 0.2 1 258 22 24 ARG CA C 57.1690 0.2 1 259 22 24 ARG CB C 31.2990 0.2 1 260 22 24 ARG CD C 43.3960 0.2 1 261 22 24 ARG CG C 27.5640 0.2 1 262 22 24 ARG N N 115.8790 0.2 1 263 23 25 ASN H H 7.8780 0.02 1 264 23 25 ASN HA H 4.3450 0.02 1 265 23 25 ASN HB2 H 2.6680 0.02 2 266 23 25 ASN HB3 H 2.7240 0.02 2 267 23 25 ASN HD21 H 7.5260 0.02 2 268 23 25 ASN HD22 H 6.5370 0.02 2 269 23 25 ASN C C 173.2640 0.2 1 270 23 25 ASN CA C 52.7300 0.2 1 271 23 25 ASN CB C 38.4730 0.2 1 272 23 25 ASN N N 118.2020 0.2 1 273 23 25 ASN ND2 N 108.6920 0.2 1 274 24 26 HIS H H 8.6940 0.02 1 275 24 26 HIS HA H 4.1310 0.02 1 276 24 26 HIS HB2 H 2.6750 0.02 2 277 24 26 HIS HB3 H 2.6440 0.02 2 278 24 26 HIS HD2 H 6.1570 0.02 1 279 24 26 HIS HE1 H 6.8380 0.02 1 280 24 26 HIS C C 174.3330 0.2 1 281 24 26 HIS CA C 55.2460 0.2 1 282 24 26 HIS CB C 29.2550 0.2 1 283 24 26 HIS CD2 C 119.4210 0.2 1 284 24 26 HIS CE1 C 137.9800 0.2 1 285 24 26 HIS N N 119.9350 0.2 1 286 25 27 TYR H H 7.8860 0.02 1 287 25 27 TYR HA H 4.6150 0.02 1 288 25 27 TYR HB2 H 2.5660 0.02 2 289 25 27 TYR HB3 H 3.0910 0.02 2 290 25 27 TYR HD1 H 7.0300 0.02 3 291 25 27 TYR HD2 H 7.0300 0.02 3 292 25 27 TYR HE1 H 6.8850 0.02 3 293 25 27 TYR HE2 H 6.8850 0.02 3 294 25 27 TYR CA C 60.5080 0.2 1 295 25 27 TYR CB C 39.3690 0.2 1 296 25 27 TYR CD1 C 133.3860 0.2 1 297 25 27 TYR CD2 C 133.3860 0.2 1 298 25 27 TYR CE1 C 118.2790 0.2 1 299 25 27 TYR CE2 C 118.2790 0.2 1 300 25 27 TYR N N 114.1370 0.2 1 301 26 28 PRO HA H 4.4080 0.02 1 302 26 28 PRO HB2 H 1.3370 0.02 2 303 26 28 PRO HB3 H 1.5460 0.02 2 304 26 28 PRO HD2 H 2.9540 0.02 2 305 26 28 PRO HG2 H -0.0150 0.02 2 306 26 28 PRO HG3 H 0.9860 0.02 2 307 26 28 PRO C C 177.4320 0.2 1 308 26 28 PRO CA C 62.9360 0.2 1 309 26 28 PRO CB C 30.9130 0.2 1 310 26 28 PRO CD C 50.5150 0.2 1 311 26 28 PRO CG C 25.7780 0.2 1 312 27 29 ASP H H 8.4230 0.02 1 313 27 29 ASP HA H 4.3920 0.02 1 314 27 29 ASP HB2 H 3.1910 0.02 2 315 27 29 ASP HB3 H 2.7900 0.02 2 316 27 29 ASP C C 175.6070 0.2 1 317 27 29 ASP CA C 52.6490 0.2 1 318 27 29 ASP CB C 40.7340 0.2 1 319 27 29 ASP N N 124.7260 0.2 1 320 28 30 MET H H 8.7070 0.02 1 321 28 30 MET HA H 3.7750 0.02 1 322 28 30 MET HB2 H 2.0730 0.02 2 323 28 30 MET HB3 H 2.1040 0.02 2 324 28 30 MET HE H 1.9900 0.02 1 325 28 30 MET HG2 H 2.3750 0.02 2 326 28 30 MET HG3 H 2.5270 0.02 2 327 28 30 MET C C 177.3730 0.2 1 328 28 30 MET CA C 60.4440 0.2 1 329 28 30 MET CB C 32.1150 0.2 1 330 28 30 MET CE C 17.7130 0.2 1 331 28 30 MET CG C 32.0110 0.2 1 332 28 30 MET N N 119.5680 0.2 1 333 29 31 SER H H 8.3560 0.02 1 334 29 31 SER HA H 4.1950 0.02 1 335 29 31 SER HB2 H 3.8480 0.02 2 336 29 31 SER C C 177.5180 0.2 1 337 29 31 SER CA C 61.7540 0.2 1 338 29 31 SER CB C 62.4680 0.2 1 339 29 31 SER N N 113.2030 0.2 1 340 30 32 THR H H 8.2950 0.02 1 341 30 32 THR HA H 3.9580 0.02 1 342 30 32 THR HB H 4.0940 0.02 1 343 30 32 THR HG2 H 1.1490 0.02 1 344 30 32 THR C C 176.5030 0.2 1 345 30 32 THR CA C 66.9640 0.2 1 346 30 32 THR CB C 67.4860 0.2 1 347 30 32 THR CG2 C 23.6040 0.2 1 348 30 32 THR N N 120.4800 0.2 1 349 31 33 ARG H H 8.9780 0.02 1 350 31 33 ARG HA H 3.8170 0.02 1 351 31 33 ARG HB2 H 1.5060 0.02 2 352 31 33 ARG HB3 H 2.4000 0.02 2 353 31 33 ARG HD2 H 2.6950 0.02 2 354 31 33 ARG HD3 H 3.3580 0.02 2 355 31 33 ARG HG2 H 0.5750 0.02 2 356 31 33 ARG HG3 H 2.0580 0.02 2 357 31 33 ARG C C 178.5400 0.2 1 358 31 33 ARG CA C 60.9970 0.2 1 359 31 33 ARG CB C 31.9340 0.2 1 360 31 33 ARG CD C 43.5330 0.2 1 361 31 33 ARG CG C 29.6020 0.2 1 362 31 33 ARG N N 120.9510 0.2 1 363 32 34 GLU H H 8.5420 0.02 1 364 32 34 GLU HA H 3.8980 0.02 1 365 32 34 GLU HB2 H 1.9850 0.02 2 366 32 34 GLU HB3 H 2.2570 0.02 2 367 32 34 GLU HG2 H 2.1480 0.02 2 368 32 34 GLU HG3 H 2.5200 0.02 2 369 32 34 GLU C C 178.7590 0.2 1 370 32 34 GLU CA C 59.9550 0.2 1 371 32 34 GLU CB C 29.3810 0.2 1 372 32 34 GLU CG C 36.8100 0.2 1 373 32 34 GLU N N 118.7800 0.2 1 374 33 35 GLU H H 7.5120 0.02 1 375 33 35 GLU HA H 3.9580 0.02 1 376 33 35 GLU HB2 H 2.1570 0.02 2 377 33 35 GLU HB3 H 1.9810 0.02 2 378 33 35 GLU HG2 H 2.0350 0.02 2 379 33 35 GLU HG3 H 2.3250 0.02 2 380 33 35 GLU C C 178.8060 0.2 1 381 33 35 GLU CA C 59.6180 0.2 1 382 33 35 GLU CB C 29.3050 0.2 1 383 33 35 GLU CG C 36.3720 0.2 1 384 33 35 GLU N N 120.7830 0.2 1 385 34 36 ILE H H 8.3730 0.02 1 386 34 36 ILE HA H 3.5540 0.02 1 387 34 36 ILE HB H 1.8340 0.02 1 388 34 36 ILE HD1 H 0.8700 0.02 1 389 34 36 ILE HG12 H 1.1000 0.02 2 390 34 36 ILE HG13 H 1.8490 0.02 2 391 34 36 ILE HG2 H 0.7580 0.02 1 392 34 36 ILE C C 179.4470 0.2 1 393 34 36 ILE CA C 64.5860 0.2 1 394 34 36 ILE CB C 38.4800 0.2 1 395 34 36 ILE CD1 C 18.4370 0.2 1 396 34 36 ILE CG1 C 28.5070 0.2 1 397 34 36 ILE CG2 C 14.8200 0.2 1 398 34 36 ILE N N 119.8370 0.2 1 399 35 37 ALA H H 8.5050 0.02 1 400 35 37 ALA HA H 3.5960 0.02 1 401 35 37 ALA HB H 1.2990 0.02 1 402 35 37 ALA C C 178.6920 0.2 1 403 35 37 ALA CA C 55.6660 0.2 1 404 35 37 ALA CB C 17.0760 0.2 1 405 35 37 ALA N N 124.2030 0.2 1 406 36 38 VAL H H 7.6500 0.02 1 407 36 38 VAL HA H 3.7390 0.02 1 408 36 38 VAL HB H 2.1840 0.02 1 409 36 38 VAL HG1 H 1.0960 0.02 2 410 36 38 VAL HG2 H 0.9040 0.02 2 411 36 38 VAL C C 179.8690 0.2 1 412 36 38 VAL CA C 66.4580 0.2 1 413 36 38 VAL CB C 31.6620 0.2 1 414 36 38 VAL CG1 C 22.6540 0.2 2 415 36 38 VAL CG2 C 21.2040 0.2 2 416 36 38 VAL N N 117.8770 0.2 1 417 37 39 TRP H H 7.9580 0.02 1 418 37 39 TRP HA H 4.5720 0.02 1 419 37 39 TRP HB2 H 3.4240 0.02 2 420 37 39 TRP HB3 H 3.3480 0.02 2 421 37 39 TRP HD1 H 7.1100 0.02 1 422 37 39 TRP HE1 H 10.1920 0.02 1 423 37 39 TRP HE3 H 7.5140 0.02 1 424 37 39 TRP HH2 H 7.1150 0.02 1 425 37 39 TRP HZ2 H 7.4000 0.02 1 426 37 39 TRP HZ3 H 7.0450 0.02 1 427 37 39 TRP C C 177.9270 0.2 1 428 37 39 TRP CA C 59.1320 0.2 1 429 37 39 TRP CB C 29.5910 0.2 1 430 37 39 TRP CD1 C 126.6510 0.2 1 431 37 39 TRP CE3 C 120.7080 0.2 1 432 37 39 TRP CH2 C 124.4750 0.2 1 433 37 39 TRP CZ2 C 114.5760 0.2 1 434 37 39 TRP CZ3 C 122.1230 0.2 1 435 37 39 TRP N N 119.7040 0.2 1 436 37 39 TRP NE1 N 129.0670 0.2 1 437 38 40 THR H H 7.9180 0.02 1 438 38 40 THR HA H 4.2650 0.02 1 439 38 40 THR HB H 4.1510 0.02 1 440 38 40 THR HG2 H 1.0780 0.02 1 441 38 40 THR C C 174.9190 0.2 1 442 38 40 THR CA C 61.7740 0.2 1 443 38 40 THR CB C 71.1550 0.2 1 444 38 40 THR CG2 C 22.3650 0.2 1 445 38 40 THR N N 105.1360 0.2 1 446 39 41 ASN H H 7.8390 0.02 1 447 39 41 ASN HA H 4.4410 0.02 1 448 39 41 ASN HB2 H 3.1660 0.02 2 449 39 41 ASN HB3 H 2.7920 0.02 2 450 39 41 ASN HD21 H 7.4650 0.02 2 451 39 41 ASN HD22 H 6.8230 0.02 2 452 39 41 ASN C C 173.9620 0.2 1 453 39 41 ASN CA C 54.8230 0.2 1 454 39 41 ASN CB C 37.2230 0.2 1 455 39 41 ASN N N 118.7680 0.2 1 456 39 41 ASN ND2 N 112.1870 0.2 1 457 40 42 LEU H H 8.4560 0.02 1 458 40 42 LEU HA H 4.8660 0.02 1 459 40 42 LEU HB2 H 1.3190 0.02 2 460 40 42 LEU HB3 H 1.5690 0.02 2 461 40 42 LEU HD1 H 0.8790 0.02 2 462 40 42 LEU HD2 H 0.7180 0.02 2 463 40 42 LEU HG H 1.3080 0.02 1 464 40 42 LEU C C 175.7080 0.2 1 465 40 42 LEU CA C 53.1590 0.2 1 466 40 42 LEU CB C 46.7050 0.2 1 467 40 42 LEU CD1 C 24.0080 0.2 2 468 40 42 LEU CD2 C 25.9760 0.2 2 469 40 42 LEU N N 119.7700 0.2 1 470 41 43 THR H H 6.9690 0.02 1 471 41 43 THR HA H 4.5880 0.02 1 472 41 43 THR HB H 4.8620 0.02 1 473 41 43 THR HG2 H 1.2540 0.02 1 474 41 43 THR C C 175.7870 0.2 1 475 41 43 THR CA C 59.4360 0.2 1 476 41 43 THR CB C 71.1640 0.2 1 477 41 43 THR CG2 C 22.2180 0.2 1 478 41 43 THR N N 106.5910 0.2 1 479 42 44 GLU H H 9.4220 0.02 1 480 42 44 GLU HA H 3.5590 0.02 1 481 42 44 GLU HB2 H 2.2970 0.02 2 482 42 44 GLU HB3 H 1.8560 0.02 2 483 42 44 GLU HG2 H 2.5680 0.02 2 484 42 44 GLU HG3 H 2.0550 0.02 2 485 42 44 GLU C C 177.8580 0.2 1 486 42 44 GLU CA C 61.6350 0.2 1 487 42 44 GLU CB C 28.3310 0.2 1 488 42 44 GLU CG C 37.4820 0.2 1 489 42 44 GLU N N 124.2990 0.2 1 490 43 45 ALA H H 8.4270 0.02 1 491 43 45 ALA HA H 3.9030 0.02 1 492 43 45 ALA HB H 1.4040 0.02 1 493 43 45 ALA C C 180.5320 0.2 1 494 43 45 ALA CA C 55.5580 0.2 1 495 43 45 ALA CB C 18.4570 0.2 1 496 43 45 ALA N N 119.6130 0.2 1 497 44 46 ARG H H 7.6540 0.02 1 498 44 46 ARG HA H 4.1950 0.02 1 499 44 46 ARG HB2 H 1.9370 0.02 2 500 44 46 ARG HB3 H 2.0440 0.02 2 501 44 46 ARG HD2 H 3.2350 0.02 2 502 44 46 ARG HD3 H 3.1290 0.02 2 503 44 46 ARG HG2 H 1.7480 0.02 2 504 44 46 ARG HG3 H 1.8840 0.02 2 505 44 46 ARG C C 179.8180 0.2 1 506 44 46 ARG CA C 58.9930 0.2 1 507 44 46 ARG CB C 30.7990 0.2 1 508 44 46 ARG CD C 43.3100 0.2 1 509 44 46 ARG CG C 27.7920 0.2 1 510 44 46 ARG N N 117.1290 0.2 1 511 45 47 VAL H H 8.1460 0.02 1 512 45 47 VAL HA H 3.6880 0.02 1 513 45 47 VAL HB H 2.3810 0.02 1 514 45 47 VAL HG1 H 0.9870 0.02 2 515 45 47 VAL HG2 H 1.1020 0.02 2 516 45 47 VAL C C 177.4480 0.2 1 517 45 47 VAL CA C 67.4490 0.2 1 518 45 47 VAL CB C 32.4220 0.2 1 519 45 47 VAL CG1 C 23.6040 0.2 2 520 45 47 VAL CG2 C 22.4510 0.2 2 521 45 47 VAL N N 121.0010 0.2 1 522 46 48 ARG H H 9.2740 0.02 1 523 46 48 ARG HA H 3.8840 0.02 1 524 46 48 ARG HB2 H 2.2140 0.02 2 525 46 48 ARG HB3 H 2.0570 0.02 2 526 46 48 ARG HD2 H 3.2480 0.02 2 527 46 48 ARG HE H 9.3300 0.02 1 528 46 48 ARG HG2 H 1.6170 0.02 2 529 46 48 ARG HG3 H 1.4960 0.02 2 530 46 48 ARG C C 179.4010 0.2 1 531 46 48 ARG CA C 60.6940 0.2 1 532 46 48 ARG CB C 30.5330 0.2 1 533 46 48 ARG CD C 43.7370 0.2 1 534 46 48 ARG CG C 26.2000 0.2 1 535 46 48 ARG N N 120.9650 0.2 1 536 46 48 ARG NE N 80.7680 0.2 1 537 47 49 VAL H H 7.8650 0.02 1 538 47 49 VAL HA H 3.7390 0.02 1 539 47 49 VAL HB H 2.1860 0.02 1 540 47 49 VAL HG1 H 1.0410 0.02 2 541 47 49 VAL HG2 H 1.1490 0.02 2 542 47 49 VAL C C 177.2430 0.2 1 543 47 49 VAL CA C 66.1250 0.2 1 544 47 49 VAL CB C 32.2630 0.2 1 545 47 49 VAL CG1 C 21.3050 0.2 2 546 47 49 VAL CG2 C 23.2390 0.2 2 547 47 49 VAL N N 119.2590 0.2 1 548 48 50 TRP H H 8.3380 0.02 1 549 48 50 TRP HA H 3.9630 0.02 1 550 48 50 TRP HB2 H 3.4270 0.02 2 551 48 50 TRP HB3 H 3.2360 0.02 2 552 48 50 TRP HD1 H 6.6130 0.02 1 553 48 50 TRP HE1 H 9.1600 0.02 1 554 48 50 TRP HE3 H 6.6010 0.02 1 555 48 50 TRP HH2 H 6.4700 0.02 1 556 48 50 TRP HZ2 H 7.1320 0.02 1 557 48 50 TRP HZ3 H 5.5510 0.02 1 558 48 50 TRP C C 179.8210 0.2 1 559 48 50 TRP CA C 63.4770 0.2 1 560 48 50 TRP CB C 28.4620 0.2 1 561 48 50 TRP CD1 C 126.9640 0.2 1 562 48 50 TRP CH2 C 123.4940 0.2 1 563 48 50 TRP CZ2 C 113.8910 0.2 1 564 48 50 TRP CZ3 C 120.9130 0.2 1 565 48 50 TRP N N 121.9550 0.2 1 566 48 50 TRP NE1 N 128.1610 0.2 1 567 49 51 PHE H H 8.9510 0.02 1 568 49 51 PHE HA H 3.6600 0.02 1 569 49 51 PHE HB2 H 3.2290 0.02 2 570 49 51 PHE HD1 H 7.7410 0.02 3 571 49 51 PHE HD2 H 7.7410 0.02 3 572 49 51 PHE HE1 H 7.5630 0.02 3 573 49 51 PHE HE2 H 7.5630 0.02 3 574 49 51 PHE HZ H 7.4000 0.02 1 575 49 51 PHE C C 177.6800 0.2 1 576 49 51 PHE CA C 63.7140 0.2 1 577 49 51 PHE CB C 39.2080 0.2 1 578 49 51 PHE CD1 C 131.9770 0.2 1 579 49 51 PHE CD2 C 131.9770 0.2 1 580 49 51 PHE CE1 C 131.9450 0.2 1 581 49 51 PHE CE2 C 131.9450 0.2 1 582 49 51 PHE CZ C 129.9690 0.2 1 583 49 51 PHE N N 117.9020 0.2 1 584 50 52 LYS H H 7.8960 0.02 1 585 50 52 LYS HA H 3.9370 0.02 1 586 50 52 LYS HB2 H 2.0090 0.02 2 587 50 52 LYS HB3 H 1.9220 0.02 2 588 50 52 LYS HD2 H 1.7500 0.02 2 589 50 52 LYS HD3 H 1.6760 0.02 2 590 50 52 LYS HE2 H 3.0060 0.02 2 591 50 52 LYS HG2 H 1.4380 0.02 2 592 50 52 LYS HG3 H 1.6750 0.02 2 593 50 52 LYS C C 179.9340 0.2 1 594 50 52 LYS CA C 60.5150 0.2 1 595 50 52 LYS CB C 32.4330 0.2 1 596 50 52 LYS CD C 29.6270 0.2 1 597 50 52 LYS CE C 41.9780 0.2 1 598 50 52 LYS CG C 24.9140 0.2 1 599 50 52 LYS N N 120.4260 0.2 1 600 51 53 ASN H H 8.2230 0.02 1 601 51 53 ASN HA H 4.2970 0.02 1 602 51 53 ASN HB2 H 2.4380 0.02 2 603 51 53 ASN HB3 H 2.6000 0.02 2 604 51 53 ASN HD21 H 7.4620 0.02 2 605 51 53 ASN HD22 H 6.9480 0.02 2 606 51 53 ASN C C 182.4540 0.2 1 607 51 53 ASN CA C 55.4980 0.2 1 608 51 53 ASN CB C 37.7030 0.2 1 609 51 53 ASN N N 119.2210 0.2 1 610 51 53 ASN ND2 N 112.8650 0.2 1 611 52 54 ARG H H 8.4030 0.02 1 612 52 54 ARG HA H 3.4120 0.02 1 613 52 54 ARG HB2 H 0.6450 0.02 2 614 52 54 ARG HB3 H -0.6180 0.02 2 615 52 54 ARG HD2 H 2.0220 0.02 2 616 52 54 ARG HD3 H 2.3180 0.02 2 617 52 54 ARG HE H 10.0050 0.02 1 618 52 54 ARG HG2 H -0.7990 0.02 2 619 52 54 ARG HG3 H -0.2300 0.02 2 620 52 54 ARG C C 179.8620 0.2 1 621 52 54 ARG CA C 56.4100 0.2 1 622 52 54 ARG CB C 27.6840 0.2 1 623 52 54 ARG CD C 40.3820 0.2 1 624 52 54 ARG CG C 24.1240 0.2 1 625 52 54 ARG N N 124.1000 0.2 1 626 53 55 ARG H H 8.2920 0.02 1 627 53 55 ARG HA H 3.9400 0.02 1 628 53 55 ARG HB2 H 2.2020 0.02 2 629 53 55 ARG HD2 H 2.7120 0.02 2 630 53 55 ARG HD3 H 2.6070 0.02 2 631 53 55 ARG HG2 H 1.7990 0.02 2 632 53 55 ARG C C 178.1960 0.2 1 633 53 55 ARG CA C 60.6930 0.2 1 634 53 55 ARG CB C 31.5800 0.2 1 635 53 55 ARG CD C 43.7200 0.2 1 636 53 55 ARG CG C 31.6750 0.2 1 637 53 55 ARG N N 119.6120 0.2 1 638 54 56 ALA H H 7.4160 0.02 1 639 54 56 ALA HA H 4.1310 0.02 1 640 54 56 ALA HB H 1.4750 0.02 1 641 54 56 ALA C C 180.0200 0.2 1 642 54 56 ALA CA C 55.2570 0.2 1 643 54 56 ALA CB C 17.6290 0.2 1 644 54 56 ALA N N 121.6590 0.2 1 645 55 57 LYS H H 7.4120 0.02 1 646 55 57 LYS HA H 3.9450 0.02 1 647 55 57 LYS HB2 H 1.7000 0.02 2 648 55 57 LYS HD2 H 1.4440 0.02 2 649 55 57 LYS HE2 H 2.7770 0.02 2 650 55 57 LYS HG2 H 1.3820 0.02 2 651 55 57 LYS HG3 H 1.2440 0.02 2 652 55 57 LYS C C 178.2460 0.2 1 653 55 57 LYS CA C 58.9280 0.2 1 654 55 57 LYS CB C 32.6760 0.2 1 655 55 57 LYS CD C 29.2860 0.2 1 656 55 57 LYS CE C 41.9280 0.2 1 657 55 57 LYS CG C 24.9210 0.2 1 658 55 57 LYS N N 118.2160 0.2 1 659 56 58 TRP H H 8.0080 0.02 1 660 56 58 TRP HA H 4.4780 0.02 1 661 56 58 TRP HB2 H 3.6190 0.02 2 662 56 58 TRP HB3 H 3.1780 0.02 2 663 56 58 TRP HD1 H 7.3940 0.02 1 664 56 58 TRP HE1 H 10.3660 0.02 1 665 56 58 TRP HE3 H 7.6230 0.02 1 666 56 58 TRP HH2 H 7.3210 0.02 1 667 56 58 TRP HZ2 H 7.5370 0.02 1 668 56 58 TRP HZ3 H 7.2020 0.02 1 669 56 58 TRP C C 177.8350 0.2 1 670 56 58 TRP CA C 59.6970 0.2 1 671 56 58 TRP CB C 29.1700 0.2 1 672 56 58 TRP CD1 C 127.2880 0.2 1 673 56 58 TRP CE3 C 120.1250 0.2 1 674 56 58 TRP CH2 C 124.7910 0.2 1 675 56 58 TRP CZ2 C 114.8160 0.2 1 676 56 58 TRP CZ3 C 121.9280 0.2 1 677 56 58 TRP N N 121.1290 0.2 1 678 56 58 TRP NE1 N 130.5210 0.2 1 679 57 59 ARG H H 8.2760 0.02 1 680 57 59 ARG HA H 3.7320 0.02 1 681 57 59 ARG HB2 H 1.7940 0.02 2 682 57 59 ARG HB3 H 1.8350 0.02 2 683 57 59 ARG HD2 H 3.1730 0.02 2 684 57 59 ARG HG2 H 1.8840 0.02 2 685 57 59 ARG HG3 H 1.5540 0.02 2 686 57 59 ARG C C 177.4260 0.2 1 687 57 59 ARG CA C 58.4850 0.2 1 688 57 59 ARG CB C 30.6890 0.2 1 689 57 59 ARG CD C 43.5690 0.2 1 690 57 59 ARG CG C 28.4100 0.2 1 691 57 59 ARG N N 118.0110 0.2 1 692 58 60 LYS H H 7.5080 0.02 1 693 58 60 LYS HA H 4.1120 0.02 1 694 58 60 LYS HB2 H 1.8570 0.02 2 695 58 60 LYS HB3 H 1.7690 0.02 2 696 58 60 LYS HD2 H 1.6140 0.02 2 697 58 60 LYS HE2 H 2.9050 0.02 2 698 58 60 LYS HG2 H 1.3900 0.02 2 699 58 60 LYS HG3 H 1.4880 0.02 2 700 58 60 LYS C C 176.9710 0.2 1 701 58 60 LYS CA C 57.2580 0.2 1 702 58 60 LYS CB C 32.5530 0.2 1 703 58 60 LYS CD C 29.0760 0.2 1 704 58 60 LYS CE C 42.0270 0.2 1 705 58 60 LYS N N 118.4510 0.2 1 706 59 61 ARG H H 7.7610 0.02 1 707 59 61 ARG HA H 4.1260 0.02 1 708 59 61 ARG HB2 H 1.7730 0.02 2 709 59 61 ARG HD2 H 3.0100 0.02 2 710 59 61 ARG HD3 H 2.9650 0.02 2 711 59 61 ARG HG2 H 1.5010 0.02 2 712 59 61 ARG C C 176.4500 0.2 1 713 59 61 ARG CA C 56.7310 0.2 1 714 59 61 ARG CB C 30.0150 0.2 1 715 59 61 ARG CD C 43.0880 0.2 1 716 59 61 ARG CG C 26.8230 0.2 1 717 59 61 ARG N N 118.6460 0.2 1 718 60 62 GLU H H 8.1170 0.02 1 719 60 62 GLU HA H 4.1320 0.02 1 720 60 62 GLU HB2 H 1.7040 0.02 2 721 60 62 GLU HB3 H 1.8300 0.02 2 722 60 62 GLU HG2 H 2.0080 0.02 2 723 60 62 GLU C C 176.4010 0.2 1 724 60 62 GLU CA C 56.7270 0.2 1 725 60 62 GLU CB C 30.1300 0.2 1 726 60 62 GLU CG C 36.3540 0.2 1 727 60 62 GLU N N 120.0050 0.2 1 728 61 63 GLU H H 8.0160 0.02 1 729 61 63 GLU HA H 4.0460 0.02 1 730 61 63 GLU HB2 H 1.6940 0.02 2 731 61 63 GLU HB3 H 1.8140 0.02 2 732 61 63 GLU HG2 H 1.9570 0.02 2 733 61 63 GLU HG3 H 2.0650 0.02 2 734 61 63 GLU C C 175.8420 0.2 1 735 61 63 GLU CA C 56.8270 0.2 1 736 61 63 GLU CB C 30.2380 0.2 1 737 61 63 GLU CG C 36.2190 0.2 1 738 61 63 GLU N N 120.4610 0.2 1 739 62 64 PHE H H 7.9760 0.02 1 740 62 64 PHE HA H 4.5690 0.02 1 741 62 64 PHE HB2 H 3.0600 0.02 2 742 62 64 PHE HB3 H 2.9240 0.02 2 743 62 64 PHE HD1 H 7.1310 0.02 3 744 62 64 PHE HD2 H 7.1310 0.02 3 745 62 64 PHE HE1 H 7.2590 0.02 3 746 62 64 PHE HE2 H 7.2590 0.02 3 747 62 64 PHE C C 175.0250 0.2 1 748 62 64 PHE CA C 57.4300 0.2 1 749 62 64 PHE CB C 39.4210 0.2 1 750 62 64 PHE CD1 C 131.6680 0.2 1 751 62 64 PHE CD2 C 131.6680 0.2 1 752 62 64 PHE CE1 C 131.5330 0.2 1 753 62 64 PHE CE2 C 131.5330 0.2 1 754 62 64 PHE N N 120.2800 0.2 1 755 63 65 ILE H H 7.8830 0.02 1 756 63 65 ILE HA H 4.0820 0.02 1 757 63 65 ILE HB H 1.7160 0.02 1 758 63 65 ILE HD1 H 0.7620 0.02 1 759 63 65 ILE HG12 H 1.3720 0.02 2 760 63 65 ILE HG13 H 1.0640 0.02 2 761 63 65 ILE HG2 H 0.7780 0.02 1 762 63 65 ILE C C 175.6250 0.2 1 763 63 65 ILE CA C 60.7750 0.2 1 764 63 65 ILE CB C 38.7800 0.2 1 765 63 65 ILE CD1 C 12.8150 0.2 1 766 63 65 ILE CG1 C 27.1820 0.2 1 767 63 65 ILE CG2 C 17.3430 0.2 1 768 63 65 ILE N N 123.5960 0.2 1 769 64 66 VAL H H 8.2610 0.02 1 770 64 66 VAL HA H 4.1060 0.02 1 771 64 66 VAL HB H 2.0170 0.02 1 772 64 66 VAL HG1 H 0.9290 0.02 2 773 64 66 VAL HG2 H 0.9290 0.02 2 774 64 66 VAL C C 176.1650 0.2 1 775 64 66 VAL CA C 62.3410 0.2 1 776 64 66 VAL CB C 32.6740 0.2 1 777 64 66 VAL CG2 C 21.0250 0.2 2 778 64 66 VAL N N 125.6500 0.2 1 779 65 67 THR H H 8.2470 0.02 1 780 65 67 THR HA H 4.3640 0.02 1 781 65 67 THR HB H 4.2370 0.02 1 782 65 67 THR HG2 H 1.1480 0.02 1 783 65 67 THR C C 173.4250 0.2 1 784 65 67 THR CA C 61.2390 0.2 1 785 65 67 THR CB C 69.9550 0.2 1 786 65 67 THR CG2 C 21.2580 0.2 1 787 65 67 THR N N 118.5230 0.2 1 788 66 68 ASP H H 7.9380 0.02 1 789 66 68 ASP HA H 4.3660 0.02 1 790 66 68 ASP HB2 H 2.5160 0.02 2 791 66 68 ASP HB3 H 2.6200 0.02 2 792 66 68 ASP CA C 55.9800 0.2 1 793 66 68 ASP CB C 42.2740 0.2 1 794 66 68 ASP N N 128.2000 0.2 1 stop_ save_