data_17606 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of RBBP1 chromobarrel domain ; _BMRB_accession_number 17606 _BMRB_flat_file_name bmr17606.str _Entry_type original _Submission_date 2011-04-28 _Accession_date 2011-04-28 _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 Gong Weibin . . 2 Feng Yingang . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 400 "13C chemical shifts" 327 "15N chemical shifts" 73 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-04-06 update BMRB 'update entry citation' 2012-02-06 original author 'original release' stop_ loop_ _Related_BMRB_accession_number _Relationship 17607 'RBBP1 tudor domain' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural Insight into Recognition of Methylated Histone Tails by Retinoblastoma-binding Protein 1.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22247551 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Gong Weibin . . 2 Zhou Tao . . 3 Mo Jinjin . . 4 Perrett Sarah . . 5 Wang Jinfeng . . 6 Feng Yingang . . stop_ _Journal_abbreviation 'J. Biol. Chem.' _Journal_name_full 'The Journal of biological chemistry' _Journal_volume 287 _Journal_issue 11 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8531 _Page_last 8540 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'RBBP1 chromobarrel domain' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label RBBP1 $RBBP1 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_RBBP1 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common entity _Molecular_mass 9082.347 _Mol_thiol_state 'all free' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 76 _Mol_residue_sequence ; EDMEPCLTGTKVKVKYGRGK TQKIYEASIKSTEIDDGEVL YLVHYYGWNVRYDEWVKADR IIWPLDKGLEHHHHHH ; loop_ _Residue_seq_code _Residue_label 1 GLU 2 ASP 3 MET 4 GLU 5 PRO 6 CYS 7 LEU 8 THR 9 GLY 10 THR 11 LYS 12 VAL 13 LYS 14 VAL 15 LYS 16 TYR 17 GLY 18 ARG 19 GLY 20 LYS 21 THR 22 GLN 23 LYS 24 ILE 25 TYR 26 GLU 27 ALA 28 SER 29 ILE 30 LYS 31 SER 32 THR 33 GLU 34 ILE 35 ASP 36 ASP 37 GLY 38 GLU 39 VAL 40 LEU 41 TYR 42 LEU 43 VAL 44 HIS 45 TYR 46 TYR 47 GLY 48 TRP 49 ASN 50 VAL 51 ARG 52 TYR 53 ASP 54 GLU 55 TRP 56 VAL 57 LYS 58 ALA 59 ASP 60 ARG 61 ILE 62 ILE 63 TRP 64 PRO 65 LEU 66 ASP 67 LYS 68 GLY 69 LEU 70 GLU 71 HIS 72 HIS 73 HIS 74 HIS 75 HIS 76 HIS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-30 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 2LCC "Solution Structure Of Rbbp1 Chromobarrel Domain" 100.00 76 100.00 100.00 2.60e-47 GB AAB25833 "retinoblastoma binding protein 1 isoform I, partial [Homo sapiens]" 89.47 920 100.00 100.00 3.26e-38 GB AAB25834 "retinoblastoma binding protein 1 isoform II, partial [Homo sapiens]" 89.47 866 100.00 100.00 1.71e-38 GB AAB25835 "retinoblastoma binding protein 1 isoform III, partial [Homo sapiens]" 89.47 851 100.00 100.00 2.21e-38 GB AAB28543 "retinoblastoma binding protein 1 [Homo sapiens]" 89.47 1257 98.53 98.53 1.32e-37 GB AAI72363 "AT rich interactive domain 4A (RBP1-like) [synthetic construct]" 89.47 1188 100.00 100.00 1.63e-38 REF NP_001101499 "AT-rich interactive domain-containing protein 4A [Rattus norvegicus]" 81.58 959 98.39 100.00 7.90e-34 REF NP_001231108 "AT-rich interactive domain-containing protein 4A [Sus scrofa]" 89.47 1259 98.53 98.53 1.25e-37 REF NP_001243510 "AT-rich interactive domain-containing protein 4A [Bos taurus]" 89.47 1261 98.53 98.53 9.00e-38 REF NP_002883 "AT-rich interactive domain-containing protein 4A isoform I [Homo sapiens]" 89.47 1257 100.00 100.00 1.93e-38 REF NP_075376 "AT-rich interactive domain-containing protein 4A isoform II [Homo sapiens]" 89.47 1203 100.00 100.00 1.35e-38 SP P29374 "RecName: Full=AT-rich interactive domain-containing protein 4A; Short=ARID domain-containing protein 4A; AltName: Full=Retinobl" 89.47 1257 100.00 100.00 1.93e-38 TPG DAA25277 "TPA: retinoblastoma-binding protein 1-like [Bos taurus]" 89.47 1261 98.53 98.53 9.00e-38 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $RBBP1 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 $RBBP1 'recombinant technology' . Escherichia coli 'Rosetta (DE3)' pET30a 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 $RBBP1 0.5 mM '[U-95% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $RBBP1 0.5 mM '[U-95% 13C; U-95% 15N]' 'sodium phosphate' 50 mM 'natural abundance' 'sodium chloride' 50 mM 'natural abundance' DTT 5 mM 'natural abundance' H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DMX _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_1 save_ save_2D_1H-13C_HSQC_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_2 save_ save_2D_1H-13C_HSQC_aromatic_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC aromatic' _Sample_label $sample_2 save_ save_3D_CBCA(CO)NH_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D CBCA(CO)NH' _Sample_label $sample_2 save_ save_3D_HNCACB_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCACB' _Sample_label $sample_2 save_ save_3D_1H-15N_NOESY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY' _Sample_label $sample_2 save_ save_3D_1H-15N_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_3D_HBHA(CO)NH_9 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HBHA(CO)NH' _Sample_label $sample_1 save_ save_3D_1H-13C_NOESY_aromatic_10 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-13C NOESY aromatic' _Sample_label $sample_2 save_ save_3D_HCACO_11 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HCACO' _Sample_label $sample_2 save_ save_3D_HNCO_12 _Saveframe_category NMR_applied_experiment _Experiment_name '3D HNCO' _Sample_label $sample_2 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' 0.4 . M pH 7 . pH pressure 1 . atm temperature 298 . 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 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 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' '3D CBCA(CO)NH' '3D HNCACB' '3D 1H-15N NOESY' '3D 1H-13C NOESY' '3D 1H-15N TOCSY' '3D HBHA(CO)NH' '3D HCACO' '3D HNCO' stop_ loop_ _Sample_label $sample_1 $sample_2 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name RBBP1 _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 GLU HA H 4.3690 0.02 1 2 1 1 GLU HB2 H 2.0870 0.02 2 3 1 1 GLU HB3 H 1.9350 0.02 2 4 1 1 GLU HG2 H 2.2800 0.02 2 5 1 1 GLU C C 175.7370 0.3 1 6 1 1 GLU CA C 56.4920 0.3 1 7 1 1 GLU CB C 30.4900 0.3 1 8 1 1 GLU CG C 36.1760 0.3 1 9 2 2 ASP H H 8.5150 0.02 1 10 2 2 ASP HA H 4.5550 0.02 1 11 2 2 ASP HB2 H 2.7030 0.02 2 12 2 2 ASP HB3 H 2.5890 0.02 2 13 2 2 ASP C C 176.0300 0.3 1 14 2 2 ASP CA C 54.5530 0.3 1 15 2 2 ASP CB C 41.3040 0.3 1 16 2 2 ASP N N 121.5390 0.3 1 17 3 3 MET H H 8.3400 0.02 1 18 3 3 MET HA H 4.4720 0.02 1 19 3 3 MET HB2 H 1.9630 0.02 2 20 3 3 MET HB3 H 2.0720 0.02 1 21 3 3 MET HG2 H 2.5010 0.02 2 22 3 3 MET HG3 H 2.5650 0.02 2 23 3 3 MET C C 176.0400 0.3 1 24 3 3 MET CA C 55.3730 0.3 1 25 3 3 MET CB C 33.1960 0.3 1 26 3 3 MET CG C 32.0670 0.3 1 27 3 3 MET N N 120.4690 0.3 1 28 4 4 GLU H H 8.4240 0.02 1 29 4 4 GLU HA H 4.5380 0.02 1 30 4 4 GLU HB2 H 1.9130 0.02 2 31 4 4 GLU HB3 H 2.0430 0.02 2 32 4 4 GLU HG2 H 2.2730 0.02 2 33 4 4 GLU C C 174.5920 0.3 1 34 4 4 GLU CA C 54.5540 0.3 1 35 4 4 GLU CB C 29.6460 0.3 1 36 4 4 GLU CG C 36.0710 0.3 1 37 4 4 GLU N N 123.5120 0.3 1 38 5 5 PRO HA H 4.4020 0.02 1 39 5 5 PRO HB2 H 2.2470 0.02 2 40 5 5 PRO HB3 H 1.8590 0.02 2 41 5 5 PRO HG2 H 1.9810 0.02 2 42 5 5 PRO HD2 H 3.7640 0.02 2 43 5 5 PRO HD3 H 3.6710 0.02 2 44 5 5 PRO C C 176.6690 0.3 1 45 5 5 PRO CA C 63.4910 0.3 1 46 5 5 PRO CB C 32.0020 0.3 1 47 5 5 PRO CG C 27.3670 0.3 1 48 5 5 PRO CD C 50.7520 0.3 1 49 6 6 CYS H H 8.5390 0.02 1 50 6 6 CYS HA H 4.5220 0.02 1 51 6 6 CYS HB2 H 2.9630 0.02 2 52 6 6 CYS HB3 H 2.9160 0.02 2 53 6 6 CYS C C 175.0200 0.3 1 54 6 6 CYS CA C 58.6620 0.3 1 55 6 6 CYS CB C 27.6380 0.3 1 56 6 6 CYS N N 119.9700 0.3 1 57 7 7 LEU H H 8.6490 0.02 1 58 7 7 LEU HA H 4.4330 0.02 1 59 7 7 LEU HB2 H 1.7520 0.02 2 60 7 7 LEU HB3 H 1.6870 0.02 2 61 7 7 LEU HG H 1.6860 0.02 1 62 7 7 LEU HD1 H 0.9770 0.02 2 63 7 7 LEU HD2 H 0.8830 0.02 2 64 7 7 LEU C C 178.2440 0.3 1 65 7 7 LEU CA C 55.3610 0.3 1 66 7 7 LEU CB C 42.6870 0.3 1 67 7 7 LEU CG C 27.0530 0.3 1 68 7 7 LEU CD1 C 25.4750 0.3 2 69 7 7 LEU CD2 C 23.5920 0.3 2 70 7 7 LEU N N 125.1460 0.3 1 71 8 8 THR H H 8.1240 0.02 1 72 8 8 THR HA H 3.9660 0.02 1 73 8 8 THR HB H 4.1560 0.02 1 74 8 8 THR HG2 H 1.2500 0.02 1 75 8 8 THR C C 175.1080 0.3 1 76 8 8 THR CA C 64.2440 0.3 1 77 8 8 THR CB C 69.0710 0.3 1 78 8 8 THR CG2 C 22.0190 0.3 1 79 8 8 THR N N 116.7600 0.3 1 80 9 9 GLY H H 9.0950 0.02 1 81 9 9 GLY HA2 H 4.3230 0.02 2 82 9 9 GLY HA3 H 3.8240 0.02 2 83 9 9 GLY C C 174.5100 0.3 1 84 9 9 GLY CA C 45.0120 0.3 1 85 9 9 GLY N N 113.8100 0.3 1 86 10 10 THR H H 8.0020 0.02 1 87 10 10 THR HA H 4.1790 0.02 1 88 10 10 THR HB H 4.1610 0.02 1 89 10 10 THR HG2 H 1.3380 0.02 1 90 10 10 THR C C 173.4500 0.3 1 91 10 10 THR CA C 64.1920 0.3 1 92 10 10 THR CB C 70.0930 0.3 1 93 10 10 THR CG2 C 21.4950 0.3 1 94 10 10 THR N N 116.9380 0.3 1 95 11 11 LYS H H 8.5140 0.02 1 96 11 11 LYS HA H 4.8260 0.02 1 97 11 11 LYS HB2 H 1.9690 0.02 2 98 11 11 LYS HB3 H 1.8130 0.02 2 99 11 11 LYS HG2 H 1.4230 0.02 2 100 11 11 LYS HG3 H 1.6040 0.02 2 101 11 11 LYS HD2 H 1.6380 0.02 2 102 11 11 LYS HE2 H 2.8620 0.02 2 103 11 11 LYS C C 176.1570 0.3 1 104 11 11 LYS CA C 56.7410 0.3 1 105 11 11 LYS CB C 32.5550 0.3 1 106 11 11 LYS CG C 24.8510 0.3 1 107 11 11 LYS CD C 29.0450 0.3 1 108 11 11 LYS CE C 42.0480 0.3 1 109 11 11 LYS N N 127.2630 0.3 1 110 12 12 VAL H H 8.7380 0.02 1 111 12 12 VAL HA H 4.5900 0.02 1 112 12 12 VAL HB H 1.8150 0.02 1 113 12 12 VAL HG1 H 0.1410 0.02 2 114 12 12 VAL HG2 H 0.3880 0.02 2 115 12 12 VAL C C 174.4760 0.3 1 116 12 12 VAL CA C 59.2120 0.3 1 117 12 12 VAL CB C 35.5440 0.3 1 118 12 12 VAL CG1 C 17.2000 0.3 2 119 12 12 VAL CG2 C 22.6480 0.3 2 120 12 12 VAL N N 116.8920 0.3 1 121 13 13 LYS H H 7.6770 0.02 1 122 13 13 LYS HA H 5.1230 0.02 1 123 13 13 LYS HB2 H 1.5250 0.02 2 124 13 13 LYS HG2 H 1.2590 0.02 2 125 13 13 LYS HG3 H 1.4720 0.02 2 126 13 13 LYS HD2 H 1.4720 0.02 2 127 13 13 LYS HD3 H 1.5790 0.02 2 128 13 13 LYS HE2 H 2.8830 0.02 2 129 13 13 LYS C C 174.8530 0.3 1 130 13 13 LYS CA C 54.9830 0.3 1 131 13 13 LYS CB C 35.7870 0.3 1 132 13 13 LYS CG C 26.0140 0.3 1 133 13 13 LYS CD C 29.5690 0.3 1 134 13 13 LYS CE C 42.2580 0.3 1 135 13 13 LYS N N 118.4270 0.3 1 136 14 14 VAL H H 9.1780 0.02 1 137 14 14 VAL HA H 4.8260 0.02 1 138 14 14 VAL HB H 1.9050 0.02 1 139 14 14 VAL HG1 H 1.0640 0.02 2 140 14 14 VAL HG2 H 0.5570 0.02 2 141 14 14 VAL C C 175.6450 0.3 1 142 14 14 VAL CA C 60.3910 0.3 1 143 14 14 VAL CB C 36.0270 0.3 1 144 14 14 VAL CG1 C 21.7950 0.3 2 145 14 14 VAL CG2 C 23.0860 0.3 2 146 14 14 VAL N N 120.9130 0.3 1 147 15 15 LYS H H 9.0100 0.02 1 148 15 15 LYS HA H 4.5820 0.02 1 149 15 15 LYS HB2 H 1.6530 0.02 2 150 15 15 LYS HB3 H 1.7100 0.02 2 151 15 15 LYS HG2 H 1.2500 0.02 2 152 15 15 LYS HG3 H 1.3680 0.02 2 153 15 15 LYS C C 175.4300 0.3 1 154 15 15 LYS CA C 56.6910 0.3 1 155 15 15 LYS CB C 33.7640 0.3 1 156 15 15 LYS CG C 24.3260 0.3 1 157 15 15 LYS N N 125.8620 0.3 1 158 16 16 TYR H H 9.3050 0.02 1 159 16 16 TYR HA H 4.6380 0.02 1 160 16 16 TYR HB2 H 2.9420 0.02 2 161 16 16 TYR HB3 H 2.7600 0.02 2 162 16 16 TYR HD1 H 7.0780 0.02 1 163 16 16 TYR HD2 H 7.0780 0.02 1 164 16 16 TYR HE1 H 6.8100 0.02 1 165 16 16 TYR HE2 H 6.8100 0.02 1 166 16 16 TYR C C 175.0960 0.3 1 167 16 16 TYR CA C 58.3480 0.3 1 168 16 16 TYR CB C 42.4930 0.3 1 169 16 16 TYR CD1 C 133.3180 0.3 1 170 16 16 TYR CD2 C 133.3180 0.3 1 171 16 16 TYR CE1 C 118.2910 0.3 1 172 16 16 TYR CE2 C 118.2910 0.3 1 173 16 16 TYR N N 127.4990 0.3 1 174 17 17 GLY H H 8.3830 0.02 1 175 17 17 GLY HA2 H 4.2400 0.02 2 176 17 17 GLY HA3 H 3.5480 0.02 2 177 17 17 GLY C C 173.3800 0.3 1 178 17 17 GLY CA C 44.2160 0.3 1 179 17 17 GLY N N 115.5010 0.3 1 180 18 18 ARG H H 8.3050 0.02 1 181 18 18 ARG HA H 4.6050 0.02 1 182 18 18 ARG HB2 H 1.7940 0.02 2 183 18 18 ARG HB3 H 1.6460 0.02 2 184 18 18 ARG HG2 H 1.5040 0.02 2 185 18 18 ARG HD2 H 3.1240 0.02 2 186 18 18 ARG C C 175.9410 0.3 1 187 18 18 ARG CA C 55.3400 0.3 1 188 18 18 ARG CB C 33.1860 0.3 1 189 18 18 ARG CG C 26.8010 0.3 1 190 18 18 ARG CD C 43.3070 0.3 1 191 18 18 ARG N N 117.8470 0.3 1 192 19 19 GLY H H 8.8570 0.02 1 193 19 19 GLY HA2 H 3.8000 0.02 2 194 19 19 GLY HA3 H 4.0140 0.02 2 195 19 19 GLY C C 176.2270 0.3 1 196 19 19 GLY CA C 45.8900 0.3 1 197 19 19 GLY N N 110.5720 0.3 1 198 20 20 LYS H H 6.7230 0.02 1 199 20 20 LYS HA H 4.1840 0.02 1 200 20 20 LYS HB2 H 1.9220 0.02 2 201 20 20 LYS HG2 H 1.5470 0.02 2 202 20 20 LYS HD2 H 1.7080 0.02 2 203 20 20 LYS HE2 H 3.0170 0.02 2 204 20 20 LYS C C 177.6940 0.3 1 205 20 20 LYS CA C 58.3790 0.3 1 206 20 20 LYS CB C 32.4930 0.3 1 207 20 20 LYS CG C 24.8510 0.3 1 208 20 20 LYS CD C 29.0450 0.3 1 209 20 20 LYS CE C 42.1530 0.3 1 210 21 21 THR H H 7.8390 0.02 1 211 21 21 THR HA H 4.4370 0.02 1 212 21 21 THR HB H 4.5290 0.02 1 213 21 21 THR HG2 H 1.2140 0.02 1 214 21 21 THR C C 173.9990 0.3 1 215 21 21 THR CA C 60.8950 0.3 1 216 21 21 THR CB C 68.9070 0.3 1 217 21 21 THR CG2 C 21.9050 0.3 1 218 21 21 THR N N 108.3290 0.3 1 219 22 22 GLN H H 7.5030 0.02 1 220 22 22 GLN HA H 4.4300 0.02 1 221 22 22 GLN HB2 H 1.7450 0.02 2 222 22 22 GLN HB3 H 1.9430 0.02 2 223 22 22 GLN HG2 H 1.9990 0.02 2 224 22 22 GLN HG3 H 2.0720 0.02 2 225 22 22 GLN HE21 H 7.4880 0.02 2 226 22 22 GLN HE22 H 7.0490 0.02 2 227 22 22 GLN C C 175.1900 0.3 1 228 22 22 GLN CA C 56.7950 0.3 1 229 22 22 GLN CB C 31.0310 0.3 1 230 22 22 GLN CG C 34.7080 0.3 1 231 22 22 GLN N N 123.1260 0.3 1 232 22 22 GLN NE2 N 111.5210 0.3 1 233 23 23 LYS H H 8.9370 0.02 1 234 23 23 LYS HA H 4.5370 0.02 1 235 23 23 LYS HB2 H 1.5000 0.02 2 236 23 23 LYS HB3 H 1.3940 0.02 2 237 23 23 LYS HG2 H 1.3810 0.02 2 238 23 23 LYS HG3 H 1.4520 0.02 2 239 23 23 LYS HD2 H 1.6410 0.02 2 240 23 23 LYS HD3 H 1.6850 0.02 2 241 23 23 LYS HE2 H 2.9520 0.02 2 242 23 23 LYS C C 174.0870 0.3 1 243 23 23 LYS CA C 54.4440 0.3 1 244 23 23 LYS CB C 36.4950 0.3 1 245 23 23 LYS CG C 24.6410 0.3 1 246 23 23 LYS CD C 28.7750 0.3 1 247 23 23 LYS CE C 42.2580 0.3 1 248 23 23 LYS N N 126.7630 0.3 1 249 24 24 ILE H H 7.9800 0.02 1 250 24 24 ILE HA H 4.7500 0.02 1 251 24 24 ILE HB H 1.5930 0.02 1 252 24 24 ILE HG12 H 1.4270 0.02 2 253 24 24 ILE HG13 H 0.9080 0.02 2 254 24 24 ILE HG2 H 0.7080 0.02 1 255 24 24 ILE HD1 H 0.7210 0.02 1 256 24 24 ILE C C 175.7720 0.3 1 257 24 24 ILE CA C 59.9200 0.3 1 258 24 24 ILE CB C 39.2540 0.3 1 259 24 24 ILE CG1 C 27.6020 0.3 1 260 24 24 ILE CG2 C 19.2930 0.3 1 261 24 24 ILE CD1 C 12.6860 0.3 1 262 24 24 ILE N N 120.2870 0.3 1 263 25 25 TYR H H 8.8850 0.02 1 264 25 25 TYR HA H 5.0710 0.02 1 265 25 25 TYR HB2 H 3.2430 0.02 2 266 25 25 TYR HB3 H 2.5060 0.02 2 267 25 25 TYR HD1 H 6.8800 0.02 1 268 25 25 TYR HD2 H 6.8800 0.02 1 269 25 25 TYR HE1 H 6.3890 0.02 1 270 25 25 TYR HE2 H 6.3890 0.02 1 271 25 25 TYR C C 175.8590 0.3 1 272 25 25 TYR CA C 55.8600 0.3 1 273 25 25 TYR CB C 42.4670 0.3 1 274 25 25 TYR CD1 C 132.6340 0.3 1 275 25 25 TYR CD2 C 132.6340 0.3 1 276 25 25 TYR CE1 C 117.6790 0.3 1 277 25 25 TYR CE2 C 117.6790 0.3 1 278 25 25 TYR N N 126.0200 0.3 1 279 26 26 GLU H H 8.9150 0.02 1 280 26 26 GLU HA H 4.6420 0.02 1 281 26 26 GLU HB2 H 2.0300 0.02 2 282 26 26 GLU HG2 H 2.2120 0.02 2 283 26 26 GLU HG3 H 2.4050 0.02 2 284 26 26 GLU C C 176.0010 0.3 1 285 26 26 GLU CA C 57.1280 0.3 1 286 26 26 GLU CB C 30.7230 0.3 1 287 26 26 GLU CG C 37.3290 0.3 1 288 26 26 GLU N N 121.1860 0.3 1 289 27 27 ALA H H 8.8340 0.02 1 290 27 27 ALA HA H 4.9700 0.02 1 291 27 27 ALA HB H 0.7480 0.02 1 292 27 27 ALA C C 175.1780 0.3 1 293 27 27 ALA CA C 51.3150 0.3 1 294 27 27 ALA CB C 24.6550 0.3 1 295 27 27 ALA N N 125.2810 0.3 1 296 28 28 SER H H 8.5290 0.02 1 297 28 28 SER HA H 5.3280 0.02 1 298 28 28 SER HB2 H 3.7140 0.02 2 299 28 28 SER HB3 H 3.6250 0.02 2 300 28 28 SER C C 174.4040 0.3 1 301 28 28 SER CA C 56.1330 0.3 1 302 28 28 SER CB C 66.0750 0.3 1 303 28 28 SER N N 112.1330 0.3 1 304 29 29 ILE H H 8.4310 0.02 1 305 29 29 ILE HA H 4.1420 0.02 1 306 29 29 ILE HB H 1.9650 0.02 1 307 29 29 ILE HG12 H 1.4670 0.02 2 308 29 29 ILE HG13 H 0.8710 0.02 2 309 29 29 ILE HG2 H 0.9570 0.02 1 310 29 29 ILE HD1 H 0.5600 0.02 1 311 29 29 ILE C C 176.4730 0.3 1 312 29 29 ILE CA C 61.5610 0.3 1 313 29 29 ILE CB C 38.0240 0.3 1 314 29 29 ILE CG1 C 27.9070 0.3 1 315 29 29 ILE CG2 C 18.3000 0.3 1 316 29 29 ILE CD1 C 13.2110 0.3 1 317 29 29 ILE N N 122.0440 0.3 1 318 30 30 LYS H H 9.6870 0.02 1 319 30 30 LYS HA H 4.4100 0.02 1 320 30 30 LYS HB2 H 1.6610 0.02 2 321 30 30 LYS HB3 H 1.3220 0.02 2 322 30 30 LYS HG2 H 1.2780 0.02 2 323 30 30 LYS HG3 H 1.2390 0.02 2 324 30 30 LYS HD2 H 1.4570 0.02 2 325 30 30 LYS HD3 H 1.4040 0.02 2 326 30 30 LYS HE2 H 2.7350 0.02 2 327 30 30 LYS C C 176.5590 0.3 1 328 30 30 LYS CA C 57.0090 0.3 1 329 30 30 LYS CB C 33.8810 0.3 1 330 30 30 LYS CG C 24.2210 0.3 1 331 30 30 LYS CD C 28.4160 0.3 1 332 30 30 LYS CE C 41.5240 0.3 1 333 30 30 LYS N N 128.7950 0.3 1 334 31 31 SER H H 7.5370 0.02 1 335 31 31 SER HA H 4.6710 0.02 1 336 31 31 SER HB2 H 3.8300 0.02 2 337 31 31 SER HB3 H 3.6770 0.02 2 338 31 31 SER C C 172.4570 0.3 1 339 31 31 SER CA C 57.3530 0.3 1 340 31 31 SER CB C 64.8240 0.3 1 341 31 31 SER N N 111.0440 0.3 1 342 32 32 THR H H 8.2370 0.02 1 343 32 32 THR HA H 5.5640 0.02 1 344 32 32 THR HB H 4.0060 0.02 1 345 32 32 THR HG2 H 1.1360 0.02 1 346 32 32 THR C C 173.0030 0.3 1 347 32 32 THR CA C 60.5890 0.3 1 348 32 32 THR CB C 72.2170 0.3 1 349 32 32 THR CG2 C 21.9140 0.3 1 350 32 32 THR N N 113.9110 0.3 1 351 33 33 GLU H H 8.9700 0.02 1 352 33 33 GLU HA H 4.6280 0.02 1 353 33 33 GLU HB2 H 1.6910 0.02 2 354 33 33 GLU HG2 H 2.0480 0.02 2 355 33 33 GLU HG3 H 1.9840 0.02 2 356 33 33 GLU C C 173.4870 0.3 1 357 33 33 GLU CA C 55.4560 0.3 1 358 33 33 GLU CB C 34.0990 0.3 1 359 33 33 GLU CG C 35.9660 0.3 1 360 33 33 GLU N N 123.5140 0.3 1 361 34 34 ILE H H 8.5050 0.02 1 362 34 34 ILE HA H 4.7350 0.02 1 363 34 34 ILE HB H 1.6760 0.02 1 364 34 34 ILE HG12 H 1.4370 0.02 2 365 34 34 ILE HG13 H 0.9940 0.02 2 366 34 34 ILE HG2 H 0.7070 0.02 1 367 34 34 ILE HD1 H 0.7610 0.02 1 368 34 34 ILE C C 175.6200 0.3 1 369 34 34 ILE CA C 60.0470 0.3 1 370 34 34 ILE CB C 38.6570 0.3 1 371 34 34 ILE CG1 C 27.8640 0.3 1 372 34 34 ILE CG2 C 17.3000 0.3 1 373 34 34 ILE CD1 C 12.8960 0.3 1 374 34 34 ILE N N 122.0950 0.3 1 375 35 35 ASP H H 8.9480 0.02 1 376 35 35 ASP HA H 4.7730 0.02 1 377 35 35 ASP HB2 H 2.2480 0.02 2 378 35 35 ASP HB3 H 2.5730 0.02 2 379 35 35 ASP C C 175.8040 0.3 1 380 35 35 ASP CA C 53.2350 0.3 1 381 35 35 ASP CB C 43.4190 0.3 1 382 35 35 ASP N N 127.8400 0.3 1 383 36 36 ASP H H 9.0650 0.02 1 384 36 36 ASP HA H 4.2630 0.02 1 385 36 36 ASP HB2 H 3.0230 0.02 2 386 36 36 ASP HB3 H 2.3840 0.02 2 387 36 36 ASP C C 175.9930 0.3 1 388 36 36 ASP CA C 55.1200 0.3 1 389 36 36 ASP CB C 39.6590 0.3 1 390 36 36 ASP N N 127.3150 0.3 1 391 37 37 GLY H H 8.0450 0.02 1 392 37 37 GLY HA2 H 4.1560 0.02 2 393 37 37 GLY HA3 H 3.5330 0.02 2 394 37 37 GLY C C 173.5410 0.3 1 395 37 37 GLY CA C 45.4710 0.3 1 396 37 37 GLY N N 103.1120 0.3 1 397 38 38 GLU H H 7.7690 0.02 1 398 38 38 GLU HA H 4.6510 0.02 1 399 38 38 GLU HB2 H 2.0780 0.02 2 400 38 38 GLU HB3 H 2.0180 0.02 2 401 38 38 GLU HG2 H 2.2630 0.02 2 402 38 38 GLU C C 174.2460 0.3 1 403 38 38 GLU CA C 54.7190 0.3 1 404 38 38 GLU CB C 32.2050 0.3 1 405 38 38 GLU CG C 36.0710 0.3 1 406 38 38 GLU N N 121.1720 0.3 1 407 39 39 VAL H H 8.4550 0.02 1 408 39 39 VAL HA H 4.2100 0.02 1 409 39 39 VAL HB H 1.9350 0.02 1 410 39 39 VAL HG1 H 0.8790 0.02 2 411 39 39 VAL HG2 H 0.5030 0.02 2 412 39 39 VAL C C 174.5460 0.3 1 413 39 39 VAL CA C 63.0410 0.3 1 414 39 39 VAL CB C 32.2690 0.3 1 415 39 39 VAL CG1 C 21.7540 0.3 2 416 39 39 VAL CG2 C 21.4950 0.3 2 417 39 39 VAL N N 123.9830 0.3 1 418 40 40 LEU H H 8.9470 0.02 1 419 40 40 LEU HA H 5.0920 0.02 1 420 40 40 LEU HB2 H 1.5930 0.02 2 421 40 40 LEU HB3 H 1.6580 0.02 2 422 40 40 LEU HG H 1.6300 0.02 1 423 40 40 LEU HD1 H 0.7070 0.02 2 424 40 40 LEU HD2 H 0.8040 0.02 2 425 40 40 LEU C C 175.8190 0.3 1 426 40 40 LEU CA C 53.2530 0.3 1 427 40 40 LEU CB C 46.4900 0.3 1 428 40 40 LEU CG C 27.4720 0.3 1 429 40 40 LEU CD1 C 25.7940 0.3 2 430 40 40 LEU CD2 C 24.5360 0.3 2 431 40 40 LEU N N 127.1050 0.3 1 432 41 41 TYR H H 9.3370 0.02 1 433 41 41 TYR HA H 5.1070 0.02 1 434 41 41 TYR HB2 H 2.7080 0.02 2 435 41 41 TYR HB3 H 2.6050 0.02 2 436 41 41 TYR HD1 H 7.1260 0.02 1 437 41 41 TYR HD2 H 7.1260 0.02 1 438 41 41 TYR HE1 H 6.9150 0.02 1 439 41 41 TYR HE2 H 6.9150 0.02 1 440 41 41 TYR C C 173.9680 0.3 1 441 41 41 TYR CA C 56.8560 0.3 1 442 41 41 TYR CB C 41.1420 0.3 1 443 41 41 TYR CD1 C 133.7220 0.3 1 444 41 41 TYR CD2 C 133.7220 0.3 1 445 41 41 TYR CE1 C 117.7230 0.3 1 446 41 41 TYR CE2 C 117.7230 0.3 1 447 41 41 TYR N N 119.0210 0.3 1 448 42 42 LEU H H 8.3040 0.02 1 449 42 42 LEU HA H 3.9730 0.02 1 450 42 42 LEU HB2 H 0.8230 0.02 2 451 42 42 LEU HG H 0.6000 0.02 1 452 42 42 LEU HD1 H 0.4170 0.02 2 453 42 42 LEU HD2 H -0.3300 0.02 2 454 42 42 LEU C C 175.4910 0.3 1 455 42 42 LEU CA C 53.3670 0.3 1 456 42 42 LEU CB C 39.6960 0.3 1 457 42 42 LEU CG C 26.5350 0.3 1 458 42 42 LEU CD1 C 25.4730 0.3 2 459 42 42 LEU CD2 C 20.2320 0.3 2 460 42 42 LEU N N 128.7700 0.3 1 461 43 43 VAL H H 8.8470 0.02 1 462 43 43 VAL HA H 4.9800 0.02 1 463 43 43 VAL HB H 1.3110 0.02 1 464 43 43 VAL HG1 H 0.5190 0.02 2 465 43 43 VAL HG2 H 0.4070 0.02 2 466 43 43 VAL C C 173.2570 0.3 1 467 43 43 VAL CA C 58.3110 0.3 1 468 43 43 VAL CB C 34.0540 0.3 1 469 43 43 VAL CG1 C 18.1730 0.3 2 470 43 43 VAL CG2 C 21.2850 0.3 2 471 43 43 VAL N N 121.2690 0.3 1 472 44 44 HIS H H 8.2860 0.02 1 473 44 44 HIS HB2 H 2.6150 0.02 2 474 44 44 HIS C C 174.2720 0.3 1 475 44 44 HIS CA C 53.3190 0.3 1 476 44 44 HIS CB C 31.0160 0.3 1 477 44 44 HIS N N 118.1260 0.3 1 478 45 45 TYR H H 8.0130 0.02 1 479 45 45 TYR HA H 4.0990 0.02 1 480 45 45 TYR HB2 H 2.0200 0.02 2 481 45 45 TYR HD1 H 6.6060 0.02 1 482 45 45 TYR HD2 H 6.6060 0.02 1 483 45 45 TYR HE1 H 6.5150 0.02 1 484 45 45 TYR HE2 H 6.5150 0.02 1 485 45 45 TYR C C 175.3430 0.3 1 486 45 45 TYR CA C 58.2400 0.3 1 487 45 45 TYR CB C 37.5000 0.3 1 488 45 45 TYR CD1 C 132.9330 0.3 1 489 45 45 TYR CD2 C 132.9330 0.3 1 490 45 45 TYR CE1 C 116.7870 0.3 1 491 45 45 TYR CE2 C 116.7870 0.3 1 492 45 45 TYR N N 127.7110 0.3 1 493 46 46 TYR H H 7.8420 0.02 1 494 46 46 TYR HA H 4.2140 0.02 1 495 46 46 TYR HB2 H 2.8780 0.02 2 496 46 46 TYR HB3 H 2.7670 0.02 2 497 46 46 TYR HD1 H 7.0510 0.02 1 498 46 46 TYR HD2 H 7.0510 0.02 1 499 46 46 TYR HE1 H 6.8040 0.02 1 500 46 46 TYR HE2 H 6.8040 0.02 1 501 46 46 TYR CA C 58.9450 0.3 1 502 46 46 TYR CB C 38.4000 0.3 1 503 46 46 TYR CD1 C 132.8370 0.3 1 504 46 46 TYR CD2 C 132.8370 0.3 1 505 46 46 TYR CE1 C 118.4910 0.3 1 506 46 46 TYR CE2 C 118.4910 0.3 1 507 46 46 TYR N N 121.3730 0.3 1 508 47 47 GLY HA2 H 4.0810 0.02 2 509 47 47 GLY HA3 H 3.7330 0.02 2 510 47 47 GLY CA C 45.1470 0.3 1 511 48 48 TRP H H 8.1050 0.02 1 512 48 48 TRP HE1 H 9.3279 0.02 1 513 48 48 TRP CA C 55.9660 0.3 1 514 48 48 TRP CB C 30.3990 0.3 1 515 48 48 TRP N N 121.4130 0.3 1 516 48 48 TRP NE1 N 127.3369 0.3 1 517 50 50 VAL HA H 4.1740 0.02 1 518 50 50 VAL HB H 2.0160 0.02 1 519 50 50 VAL HG1 H 0.7670 0.02 2 520 50 50 VAL HG2 H 0.7980 0.02 2 521 50 50 VAL CA C 62.8830 0.3 1 522 50 50 VAL CB C 32.2240 0.3 1 523 50 50 VAL CG1 C 19.6480 0.3 2 524 50 50 VAL CG2 C 21.1170 0.3 2 525 51 51 ARG HA H 4.1180 0.02 1 526 51 51 ARG HB2 H 1.4170 0.02 2 527 51 51 ARG HG2 H 1.1540 0.02 2 528 51 51 ARG HG3 H 0.8690 0.02 2 529 51 51 ARG HD2 H 2.6800 0.02 2 530 51 51 ARG HD3 H 2.7310 0.02 2 531 51 51 ARG HE H 6.9350 0.02 1 532 51 51 ARG C C 176.0100 0.3 1 533 51 51 ARG CA C 57.0040 0.3 1 534 51 51 ARG CB C 29.9340 0.3 1 535 51 51 ARG CG C 26.4920 0.3 1 536 51 51 ARG CD C 43.0060 0.3 1 537 51 51 ARG NE N 113.8730 0.3 1 538 52 52 TYR H H 7.8600 0.02 1 539 52 52 TYR HA H 4.6360 0.02 1 540 52 52 TYR HB2 H 3.1000 0.02 2 541 52 52 TYR HB3 H 3.3500 0.02 2 542 52 52 TYR HD1 H 7.2130 0.02 1 543 52 52 TYR HD2 H 7.2130 0.02 1 544 52 52 TYR HE1 H 6.7840 0.02 1 545 52 52 TYR HE2 H 6.7840 0.02 1 546 52 52 TYR CA C 58.0000 0.3 1 547 52 52 TYR CB C 38.8040 0.3 1 548 52 52 TYR CD1 C 133.3740 0.3 1 549 52 52 TYR CD2 C 133.3740 0.3 1 550 52 52 TYR CE1 C 117.7010 0.3 1 551 52 52 TYR CE2 C 117.7010 0.3 1 552 52 52 TYR N N 119.2630 0.3 1 553 53 53 ASP H H 8.0140 0.02 1 554 53 53 ASP HA H 4.9770 0.02 1 555 53 53 ASP HB2 H 2.5590 0.02 2 556 53 53 ASP HB3 H 2.3940 0.02 2 557 53 53 ASP CA C 55.2720 0.3 1 558 53 53 ASP CB C 40.3040 0.3 1 559 53 53 ASP N N 122.1030 0.3 1 560 54 54 GLU H H 8.0180 0.02 1 561 54 54 GLU HA H 4.7730 0.02 1 562 54 54 GLU HB2 H 2.1110 0.02 2 563 54 54 GLU HB3 H 2.1450 0.02 2 564 54 54 GLU HG2 H 2.4620 0.02 2 565 54 54 GLU HG3 H 2.4160 0.02 2 566 54 54 GLU C C 174.0990 0.3 1 567 54 54 GLU CA C 54.8780 0.3 1 568 54 54 GLU CB C 34.1310 0.3 1 569 54 54 GLU CG C 35.3220 0.3 1 570 54 54 GLU N N 119.7330 0.3 1 571 55 55 TRP H H 8.7600 0.02 1 572 55 55 TRP HA H 5.2440 0.02 1 573 55 55 TRP HB2 H 2.9240 0.02 2 574 55 55 TRP HB3 H 3.1540 0.02 2 575 55 55 TRP HD1 H 7.3040 0.02 1 576 55 55 TRP HE1 H 10.2040 0.02 1 577 55 55 TRP HZ2 H 7.4170 0.02 1 578 55 55 TRP HZ3 H 6.7370 0.02 1 579 55 55 TRP HH2 H 6.9680 0.02 1 580 55 55 TRP C C 177.0880 0.3 1 581 55 55 TRP CA C 56.3890 0.3 1 582 55 55 TRP CB C 29.4130 0.3 1 583 55 55 TRP CD1 C 127.8530 0.3 1 584 55 55 TRP CZ2 C 115.5910 0.3 1 585 55 55 TRP CH2 C 124.4780 0.3 1 586 55 55 TRP N N 124.6750 0.3 1 587 55 55 TRP NE1 N 129.8370 0.3 1 588 56 56 VAL H H 10.0060 0.02 1 589 56 56 VAL HA H 4.9240 0.02 1 590 56 56 VAL HB H 2.2410 0.02 1 591 56 56 VAL HG1 H 0.9340 0.02 2 592 56 56 VAL HG2 H 0.9380 0.02 2 593 56 56 VAL C C 174.8660 0.3 1 594 56 56 VAL CA C 58.9680 0.3 1 595 56 56 VAL CB C 35.8610 0.3 1 596 56 56 VAL CG1 C 21.4950 0.3 2 597 56 56 VAL CG2 C 19.9220 0.3 2 598 56 56 VAL N N 119.8730 0.3 1 599 57 57 LYS H H 8.3610 0.02 1 600 57 57 LYS HA H 4.8650 0.02 1 601 57 57 LYS HB2 H 1.9520 0.02 2 602 57 57 LYS HB3 H 2.2780 0.02 2 603 57 57 LYS HG2 H 1.7220 0.02 2 604 57 57 LYS HG3 H 1.5620 0.02 2 605 57 57 LYS HD2 H 1.8190 0.02 2 606 57 57 LYS HE2 H 3.0410 0.02 2 607 57 57 LYS C C 178.1200 0.3 1 608 57 57 LYS CA C 56.4410 0.3 1 609 57 57 LYS CB C 34.1840 0.3 1 610 57 57 LYS CG C 26.6230 0.3 1 611 57 57 LYS CD C 29.4650 0.3 1 612 57 57 LYS CE C 42.1530 0.3 1 613 57 57 LYS N N 120.4660 0.3 1 614 58 58 ALA H H 9.0640 0.02 1 615 58 58 ALA HA H 4.1540 0.02 1 616 58 58 ALA HB H 1.8660 0.02 1 617 58 58 ALA C C 179.5080 0.3 1 618 58 58 ALA CA C 55.6890 0.3 1 619 58 58 ALA CB C 19.4740 0.3 1 620 58 58 ALA N N 120.3180 0.3 1 621 59 59 ASP H H 8.2560 0.02 1 622 59 59 ASP HA H 4.5370 0.02 1 623 59 59 ASP HB2 H 2.9060 0.02 2 624 59 59 ASP HB3 H 2.7430 0.02 2 625 59 59 ASP C C 177.4990 0.3 1 626 59 59 ASP CA C 55.6530 0.3 1 627 59 59 ASP CB C 39.7340 0.3 1 628 59 59 ASP N N 113.8240 0.3 1 629 60 60 ARG H H 7.9310 0.02 1 630 60 60 ARG HA H 4.2910 0.02 1 631 60 60 ARG HB2 H 2.4220 0.02 2 632 60 60 ARG HB3 H 1.8820 0.02 2 633 60 60 ARG HG2 H 2.0360 0.02 2 634 60 60 ARG HD2 H 3.3280 0.02 2 635 60 60 ARG HE H 7.2080 0.02 1 636 60 60 ARG C C 174.9180 0.3 1 637 60 60 ARG CA C 56.1440 0.3 1 638 60 60 ARG CB C 31.0090 0.3 1 639 60 60 ARG CG C 27.1580 0.3 1 640 60 60 ARG CD C 43.4110 0.3 1 641 60 60 ARG N N 118.0410 0.3 1 642 60 60 ARG NE N 113.1730 0.3 1 643 61 61 ILE H H 7.4630 0.02 1 644 61 61 ILE HA H 4.1170 0.02 1 645 61 61 ILE HB H 1.3640 0.02 1 646 61 61 ILE HG12 H 0.7350 0.02 2 647 61 61 ILE HG13 H 1.0460 0.02 2 648 61 61 ILE HG2 H -0.8610 0.02 1 649 61 61 ILE HD1 H 0.0570 0.02 1 650 61 61 ILE C C 175.2430 0.3 1 651 61 61 ILE CA C 60.4130 0.3 1 652 61 61 ILE CB C 38.4280 0.3 1 653 61 61 ILE CG1 C 27.7870 0.3 1 654 61 61 ILE CG2 C 15.3080 0.3 1 655 61 61 ILE CD1 C 12.0570 0.3 1 656 61 61 ILE N N 118.7870 0.3 1 657 62 62 ILE H H 8.7730 0.02 1 658 62 62 ILE HA H 4.1560 0.02 1 659 62 62 ILE HB H 1.6010 0.02 1 660 62 62 ILE HG12 H 0.9380 0.02 2 661 62 62 ILE HG13 H 1.3210 0.02 2 662 62 62 ILE HG2 H 0.8170 0.02 1 663 62 62 ILE HD1 H 0.7330 0.02 1 664 62 62 ILE C C 175.8670 0.3 1 665 62 62 ILE CA C 60.4360 0.3 1 666 62 62 ILE CB C 38.3190 0.3 1 667 62 62 ILE CG1 C 26.9480 0.3 1 668 62 62 ILE CG2 C 17.3000 0.3 1 669 62 62 ILE CD1 C 14.3540 0.3 1 670 62 62 ILE N N 127.9750 0.3 1 671 63 63 TRP H H 8.5060 0.02 1 672 63 63 TRP HA H 4.5620 0.02 1 673 63 63 TRP HB2 H 3.3760 0.02 2 674 63 63 TRP HB3 H 2.9410 0.02 2 675 63 63 TRP HD1 H 7.3690 0.02 1 676 63 63 TRP HE1 H 10.0140 0.02 1 677 63 63 TRP HE3 H 7.4680 0.02 1 678 63 63 TRP HZ2 H 6.9900 0.02 1 679 63 63 TRP HZ3 H 6.8240 0.02 1 680 63 63 TRP HH2 H 6.6380 0.02 1 681 63 63 TRP C C 174.8590 0.3 1 682 63 63 TRP CA C 55.5420 0.3 1 683 63 63 TRP CB C 28.6590 0.3 1 684 63 63 TRP CD1 C 128.4430 0.3 1 685 63 63 TRP CE3 C 120.6730 0.3 1 686 63 63 TRP CZ2 C 114.1740 0.3 1 687 63 63 TRP CH2 C 124.4440 0.3 1 688 63 63 TRP N N 131.2330 0.3 1 689 63 63 TRP NE1 N 129.6140 0.3 1 690 64 64 PRO HA H 4.5490 0.02 1 691 64 64 PRO HB2 H 2.0690 0.02 2 692 64 64 PRO HB3 H 2.3910 0.02 2 693 64 64 PRO HG2 H 2.2160 0.02 2 694 64 64 PRO HG3 H 2.2740 0.02 2 695 64 64 PRO HD2 H 4.0740 0.02 2 696 64 64 PRO C C 176.9660 0.3 1 697 64 64 PRO CA C 63.1310 0.3 1 698 64 64 PRO CB C 32.0250 0.3 1 699 64 64 PRO CG C 27.6020 0.3 1 700 64 64 PRO CD C 51.0670 0.3 1 701 65 65 LEU H H 8.4260 0.02 1 702 65 65 LEU HA H 4.3330 0.02 1 703 65 65 LEU HB2 H 1.6640 0.02 2 704 65 65 LEU HB3 H 1.5880 0.02 2 705 65 65 LEU HG H 1.6860 0.02 1 706 65 65 LEU HD1 H 0.9240 0.02 2 707 65 65 LEU HD2 H 0.8990 0.02 2 708 65 65 LEU C C 177.2430 0.3 1 709 65 65 LEU CA C 55.4920 0.3 1 710 65 65 LEU CB C 42.3700 0.3 1 711 65 65 LEU CG C 27.0430 0.3 1 712 65 65 LEU CD1 C 24.7380 0.3 2 713 65 65 LEU CD2 C 23.6260 0.3 2 714 65 65 LEU N N 121.8860 0.3 1 715 66 66 ASP H H 8.3480 0.02 1 716 66 66 ASP HA H 4.5780 0.02 1 717 66 66 ASP HB2 H 2.7110 0.02 2 718 66 66 ASP C C 176.4020 0.3 1 719 66 66 ASP CA C 54.2490 0.3 1 720 66 66 ASP CB C 41.1560 0.3 1 721 66 66 ASP N N 120.5090 0.3 1 722 67 67 LYS H H 8.3270 0.02 1 723 67 67 LYS HA H 4.2780 0.02 1 724 67 67 LYS HB2 H 1.8880 0.02 2 725 67 67 LYS HB3 H 1.7750 0.02 2 726 67 67 LYS HG2 H 1.4410 0.02 2 727 67 67 LYS HG3 H 1.3900 0.02 2 728 67 67 LYS HD2 H 1.6380 0.02 2 729 67 67 LYS HE2 H 2.9410 0.02 2 730 67 67 LYS C C 177.1580 0.3 1 731 67 67 LYS CA C 56.5990 0.3 1 732 67 67 LYS CB C 32.7530 0.3 1 733 67 67 LYS CG C 24.7460 0.3 1 734 67 67 LYS CD C 29.0450 0.3 1 735 67 67 LYS CE C 42.2580 0.3 1 736 67 67 LYS N N 121.9250 0.3 1 737 68 68 GLY H H 8.5580 0.02 1 738 68 68 GLY HA2 H 3.9050 0.02 2 739 68 68 GLY C C 174.4130 0.3 1 740 68 68 GLY CA C 45.6230 0.3 1 741 68 68 GLY N N 109.4170 0.3 1 742 69 69 LEU H H 7.9720 0.02 1 743 69 69 LEU HA H 4.2550 0.02 1 744 69 69 LEU HB2 H 1.5710 0.02 2 745 69 69 LEU HB3 H 1.5250 0.02 2 746 69 69 LEU HG H 1.5190 0.02 1 747 69 69 LEU HD1 H 0.8890 0.02 2 748 69 69 LEU HD2 H 0.8140 0.02 2 749 69 69 LEU C C 177.5590 0.3 1 750 69 69 LEU CA C 55.3260 0.3 1 751 69 69 LEU CB C 42.1690 0.3 1 752 69 69 LEU CG C 26.9480 0.3 1 753 69 69 LEU CD1 C 25.0600 0.3 2 754 69 69 LEU CD2 C 23.2780 0.3 2 755 69 69 LEU N N 120.9370 0.3 1 756 70 70 GLU H H 8.4430 0.02 1 757 70 70 GLU HA H 4.1260 0.02 1 758 70 70 GLU HB2 H 1.8820 0.02 2 759 70 70 GLU HG2 H 2.1810 0.02 2 760 70 70 GLU HG3 H 2.1090 0.02 2 761 70 70 GLU C C 176.4350 0.3 1 762 70 70 GLU CA C 57.1500 0.3 1 763 70 70 GLU CB C 29.8590 0.3 1 764 70 70 GLU CG C 36.0710 0.3 1 765 70 70 GLU N N 120.7640 0.3 1 766 71 71 HIS H H 8.2230 0.02 1 767 71 71 HIS HA H 4.5980 0.02 1 768 71 71 HIS HB2 H 3.0990 0.02 2 769 71 71 HIS C C 174.0010 0.3 1 770 71 71 HIS CA C 56.0780 0.3 1 771 71 71 HIS CB C 30.5510 0.3 1 772 71 71 HIS N N 119.5540 0.3 1 773 72 72 HIS H H 8.1010 0.02 1 774 72 72 HIS HA H 4.4140 0.02 1 775 72 72 HIS HB2 H 3.1830 0.02 2 776 72 72 HIS HB3 H 3.0590 0.02 2 777 72 72 HIS C C 179.2250 0.3 1 778 72 72 HIS CA C 57.3630 0.3 1 779 72 72 HIS CB C 30.4500 0.3 1 780 72 72 HIS N N 125.5090 0.3 1 781 73 73 HIS HA H 4.5440 0.02 1 782 73 73 HIS HB2 H 2.9850 0.02 2 783 73 73 HIS CA C 56.0780 0.3 1 784 73 73 HIS CB C 30.5510 0.3 1 785 74 74 HIS H H 8.1890 0.02 1 786 74 74 HIS HA H 4.2020 0.02 1 787 74 74 HIS HB2 H 1.8970 0.02 2 788 74 74 HIS CA C 56.0350 0.3 1 789 74 74 HIS CB C 30.2320 0.3 1 790 74 74 HIS N N 120.2020 0.3 1 791 75 75 HIS H H 8.2580 0.02 1 792 75 75 HIS HA H 4.4230 0.02 1 793 75 75 HIS HB2 H 2.0030 0.02 2 794 75 75 HIS CA C 55.5150 0.3 1 795 75 75 HIS CB C 33.2680 0.3 1 796 75 75 HIS N N 120.3670 0.3 1 797 76 76 HIS H H 8.1260 0.02 1 798 76 76 HIS CA C 53.9990 0.3 1 799 76 76 HIS CB C 31.0220 0.3 1 800 76 76 HIS N N 121.6370 0.3 1 stop_ save_