data_6185 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of P22 Cro ; _BMRB_accession_number 6185 _BMRB_flat_file_name bmr6185.str _Entry_type original _Submission_date 2004-04-22 _Accession_date 2004-04-22 _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 Newlove T. . . 2 Konieczka J. H. . 3 Cordes M. H. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 363 "13C chemical shifts" 214 "15N chemical shifts" 68 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-11-08 update BMRB 'change the shift of 29 GLN NE2 11.964 to 111.964' 2004-06-04 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Secondary structure switching in Cro protein evolution' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 15062080 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Newlove T. . . 2 Konieczka J. H. . 3 Cordes M. H. . stop_ _Journal_abbreviation Structure _Journal_volume 12 _Journal_issue 4 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 569 _Page_last 581 _Year 2004 _Details . loop_ _Keyword HELIX-TURN-HELIX 'DNA-BINDING PROTEIN' 'STRUCTURAL EVOLUTION' stop_ save_ ################################## # Molecular system description # ################################## save_system_cro _Saveframe_category molecular_system _Mol_system_name 'Regulatory protein cro' _Abbreviation_common 'Regulatory protein cro' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'Regulatory protein cro' $cro stop_ _System_molecular_weight . _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'not present' _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_cro _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'Regulatory protein cro' _Abbreviation_common 'Regulatory protein cro' _Molecular_mass . _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; MYKKDVIDHFGTQRAVAKAL GISDAAVSQWKEVIPEKDAY RLEIVTAGALKYQENAYRQA A ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 1 MET 2 2 TYR 3 3 LYS 4 4 LYS 5 5 ASP 6 6 VAL 7 7 ILE 8 8 ASP 9 9 HIS 10 10 PHE 11 11 GLY 12 12 THR 13 13 GLN 14 14 ARG 15 15 ALA 16 16 VAL 17 17 ALA 18 18 LYS 19 19 ALA 20 20 LEU 21 21 GLY 22 22 ILE 23 23 SER 24 24 ASP 25 25 ALA 26 26 ALA 27 27 VAL 28 28 SER 29 29 GLN 30 30 TRP 31 31 LYS 32 32 GLU 33 33 VAL 34 34 ILE 35 35 PRO 36 36 GLU 37 37 LYS 38 38 ASP 39 39 ALA 40 40 TYR 41 41 ARG 42 42 LEU 43 43 GLU 44 44 ILE 45 45 VAL 46 46 THR 47 47 ALA 48 48 GLY 49 49 ALA 50 50 LEU 51 51 LYS 52 52 TYR 53 53 GLN 54 54 GLU 55 55 ASN 56 56 ALA 57 57 TYR 58 58 ARG 59 59 GLN 60 60 ALA 61 61 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-01-28 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 1RZS "Solution Structure Of P22 Cro" 100.00 61 100.00 100.00 3.51e-35 DBJ BAF80763 "repressor [Enterobacteria phage P22]" 100.00 61 100.00 100.00 3.51e-35 DBJ BAG12646 "repressor [Enterobacteria phage P22]" 100.00 61 100.00 100.00 3.51e-35 DBJ BAI26412 "putative antirepressor protein Cro [Escherichia coli O26:H11 str. 11368]" 100.00 61 98.36 100.00 2.43e-34 EMBL CAA60874 "cro [Salmonella enterica subsp. enterica serovar Typhimurium]" 100.00 61 100.00 100.00 3.51e-35 EMBL CAB39982 "Cro protein [Phage 21]" 100.00 61 98.36 100.00 2.43e-34 EMBL CEK05850 "Regulatory protein cro [Escherichia coli O26:H11]" 100.00 61 98.36 100.00 2.43e-34 GB AAA32268 "cro peptide [Enterobacteria phage P22]" 100.00 61 100.00 100.00 3.51e-35 GB AAF75025 "antirepressor [Enterobacteria phage P22]" 100.00 61 100.00 100.00 3.51e-35 GB AAM81424 "Cro protein [Salmonella phage P22-pbi]" 100.00 61 100.00 100.00 3.51e-35 GB AAW70527 "gp56 [Enterobacteria phage ES18]" 100.00 61 100.00 100.00 3.51e-35 GB ABV04679 "regulatory protein Cro [Escherichia coli HS]" 100.00 61 98.36 100.00 2.43e-34 REF NP_059607 "Cro [Enterobacteria phage P22]" 100.00 61 100.00 100.00 3.51e-35 REF WP_000276884 "regulatory protein [Salmonella enterica]" 100.00 61 100.00 100.00 3.51e-35 REF WP_000276885 "MULTISPECIES: regulatory protein [Enterobacteriaceae]" 100.00 61 98.36 100.00 2.43e-34 REF WP_032160967 "regulatory protein, partial [Escherichia coli]" 52.46 39 100.00 100.00 3.07e-13 REF YP_001457062 "regulatory protein Cro [Escherichia coli HS]" 100.00 61 98.36 100.00 2.43e-34 SP P09964 "RecName: Full=Regulatory protein cro; AltName: Full=Antirepressor [Enterobacteria phage P22]" 100.00 61 100.00 100.00 3.51e-35 TPG DAA01022 "TPA_inf: repressor [Enterobacteria phage P22]" 100.00 61 100.00 100.00 3.51e-35 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $cro 'Bacteria phage P22' 10754 Viruses . 'P22-like viruses' 'Bacteria phage P22' 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 $cro 'recombinant technology' . . . . . 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 $cro 6 mM . 'sodium phosphate buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cro 3.5 mM [U-15N] 'sodium phosphate buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_3 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cro 2.75 mM '[U-13C; U-15N]' 'sodium phosphate buffer' 50 mM . H2O 90 % . D2O 10 % . stop_ save_ save_sample_4 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $cro 3.5 mM [U-15N] 'sodium phosphate buffer' 50 mM . D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_XWINNMR _Saveframe_category software _Name XWINNMR _Version 3.1 loop_ _Task collection stop_ _Details Bruker save_ save_NMRPipe _Saveframe_category software _Name NMRPipe _Version . loop_ _Task processing stop_ _Details 'F. Delaglio et al' save_ save_NMRView _Saveframe_category software _Name NMRView _Version 4.1.3 loop_ _Task 'data analysis' stop_ _Details 'B. Johnson' save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Task 'structure solution' refinement stop_ _Details 'A. Brunger et al' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model DRX _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D NOESY' _Sample_label . save_ save_HNHA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HNHA _Sample_label . save_ save_HNHB_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNHB _Sample_label . save_ save_3D_15N-separated_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 15N-separated NOESY' _Sample_label . save_ save_3D_13C-separated_NOESY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 13C-separated NOESY' _Sample_label . save_ save_hydrogen_exchange_6 _Saveframe_category NMR_applied_experiment _Experiment_name 'hydrogen exchange' _Sample_label . save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . pH temperature 293 . K 'ionic strength' 50 . mM pressure 1 . atm stop_ save_ save_sample_cond_2 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.4 . pH temperature 300 . K 'ionic strength' 50 . mM pressure 1 . atm stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _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 . H 1 . ppm . . . . . . . N 15 . ppm . . . . . . . C 13 . ppm . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Sample_label $sample_1 $sample_2 $sample_3 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name 'Regulatory protein cro' _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 MET CA C 56.227 0.10 1 2 1 1 MET HA H 3.400 0.01 1 3 1 1 MET CB C 35.987 0.10 1 4 1 1 MET HB3 H 1.921 0.01 2 5 1 1 MET HB2 H 1.612 0.01 2 6 1 1 MET CG C 31.065 0.10 1 7 1 1 MET HG3 H 2.599 0.01 2 8 1 1 MET HG2 H 2.134 0.01 2 9 1 1 MET CE C 17.108 0.10 1 10 1 1 MET HE H 1.791 0.01 1 11 2 2 TYR N N 125.214 0.10 1 12 2 2 TYR H H 9.366 0.05 1 13 2 2 TYR CA C 57.803 0.10 1 14 2 2 TYR HA H 5.233 0.01 1 15 2 2 TYR CB C 37.805 0.10 1 16 2 2 TYR HB3 H 3.334 0.01 1 17 2 2 TYR HB2 H 3.003 0.01 1 18 2 2 TYR CD1 C 133.237 0.10 1 19 2 2 TYR HD1 H 7.309 0.01 1 20 2 2 TYR CE1 C 118.470 0.10 1 21 2 2 TYR HE1 H 6.825 0.01 1 22 2 2 TYR CE2 C 118.470 0.10 1 23 2 2 TYR HE2 H 6.825 0.01 1 24 2 2 TYR CD2 C 133.237 0.10 1 25 2 2 TYR HD2 H 7.309 0.01 1 26 3 3 LYS N N 127.746 0.10 1 27 3 3 LYS H H 9.090 0.01 1 28 3 3 LYS CA C 60.920 0.10 1 29 3 3 LYS HA H 3.691 0.01 1 30 3 3 LYS CB C 33.715 0.10 1 31 3 3 LYS HB3 H 2.320 0.01 2 32 3 3 LYS HB2 H 2.010 0.01 2 33 3 3 LYS CG C 26.125 0.10 1 34 3 3 LYS HG3 H 1.658 0.01 2 35 3 3 LYS HG2 H 1.447 0.01 2 36 3 3 LYS CD C 29.920 0.10 1 37 3 3 LYS HD3 H 1.880 0.01 2 38 3 3 LYS HD2 H 1.760 0.01 2 39 3 3 LYS CE C 43.177 0.10 1 40 3 3 LYS HE3 H 3.143 0.01 2 41 3 3 LYS HE2 H 3.049 0.01 2 42 4 4 LYS N N 116.894 0.10 1 43 4 4 LYS H H 9.239 0.01 1 44 4 4 LYS CA C 59.477 0.10 1 45 4 4 LYS HA H 4.073 0.01 1 46 4 4 LYS CB C 32.508 0.10 1 47 4 4 LYS HB3 H 1.971 0.01 2 48 4 4 LYS HB2 H 1.694 0.01 2 49 4 4 LYS CG C 24.477 0.10 1 50 4 4 LYS HG3 H 1.504 0.01 2 51 4 4 LYS HG2 H 1.443 0.01 2 52 4 4 LYS CD C 29.068 0.10 1 53 4 4 LYS HD3 H 1.633 0.01 1 54 4 4 LYS HD2 H 1.633 0.01 1 55 4 4 LYS CE C 42.248 0.10 1 56 4 4 LYS HE3 H 2.963 0.01 1 57 4 4 LYS HE2 H 2.963 0.01 1 58 5 5 ASP N N 117.412 0.10 1 59 5 5 ASP H H 6.893 0.01 1 60 5 5 ASP CA C 57.148 0.10 1 61 5 5 ASP HA H 4.537 0.01 1 62 5 5 ASP CB C 40.113 0.10 1 63 5 5 ASP HB3 H 3.057 0.01 2 64 5 5 ASP HB2 H 2.797 0.01 2 65 6 6 VAL N N 121.805 0.10 1 66 6 6 VAL H H 7.845 0.01 1 67 6 6 VAL CA C 66.711 0.10 1 68 6 6 VAL HA H 3.860 0.01 1 69 6 6 VAL CB C 32.346 0.10 1 70 6 6 VAL HB H 2.599 0.01 1 71 6 6 VAL CG2 C 23.185 0.10 1 72 6 6 VAL HG2 H 1.196 0.01 1 73 6 6 VAL CG1 C 24.142 0.10 1 74 6 6 VAL HG1 H 1.359 0.01 1 75 7 7 ILE N N 120.456 0.10 1 76 7 7 ILE H H 8.628 0.01 1 77 7 7 ILE CA C 64.637 0.10 1 78 7 7 ILE HA H 3.600 0.01 1 79 7 7 ILE CB C 36.127 0.10 1 80 7 7 ILE HB H 2.055 0.01 1 81 7 7 ILE CG1 C 29.075 0.10 2 82 7 7 ILE HG13 H 1.710 0.01 1 83 7 7 ILE HG12 H 1.308 0.01 1 84 7 7 ILE CD1 C 12.150 0.10 1 85 7 7 ILE HD1 H 0.821 0.01 1 86 7 7 ILE CG2 C 17.585 0.10 2 87 7 7 ILE HG2 H 0.846 0.01 1 88 8 8 ASP N N 119.568 0.10 1 89 8 8 ASP H H 8.394 0.01 1 90 8 8 ASP CA C 57.430 0.10 1 91 8 8 ASP HA H 4.459 0.01 1 92 8 8 ASP CB C 40.366 0.10 1 93 8 8 ASP HB3 H 2.903 0.01 2 94 8 8 ASP HB2 H 2.726 0.01 2 95 9 9 HIS N N 117.330 0.10 1 96 9 9 HIS H H 7.742 0.01 1 97 9 9 HIS CA C 60.237 0.10 1 98 9 9 HIS HA H 4.165 0.01 1 99 9 9 HIS CB C 30.910 0.10 1 100 9 9 HIS HB3 H 3.299 0.01 2 101 9 9 HIS HB2 H 3.225 0.01 2 102 9 9 HIS CD2 C 119.250 0.10 1 103 9 9 HIS HD2 H 4.974 0.01 1 104 9 9 HIS CE1 C 138.237 0.10 1 105 9 9 HIS HE1 H 7.742 0.05 1 106 10 10 PHE N N 113.609 0.10 1 107 10 10 PHE H H 7.973 0.01 1 108 10 10 PHE CA C 60.618 0.10 1 109 10 10 PHE HA H 4.264 0.01 1 110 10 10 PHE CB C 41.123 0.10 1 111 10 10 PHE HB3 H 3.351 0.01 1 112 10 10 PHE HB2 H 2.859 0.01 1 113 10 10 PHE CD1 C 131.719 0.10 1 114 10 10 PHE HD1 H 7.674 0.01 1 115 10 10 PHE CE1 C 131.971 0.10 1 116 10 10 PHE HE1 H 7.354 0.01 1 117 10 10 PHE CZ C 129.287 0.10 1 118 10 10 PHE HZ H 7.042 0.01 1 119 10 10 PHE CE2 C 131.971 0.10 1 120 10 10 PHE HE2 H 7.354 0.01 1 121 10 10 PHE CD2 C 131.719 0.10 1 122 10 10 PHE HD2 H 7.674 0.01 1 123 11 11 GLY N N 113.731 0.10 1 124 11 11 GLY H H 9.052 0.01 1 125 11 11 GLY CA C 46.575 0.10 1 126 11 11 GLY HA3 H 3.700 0.01 2 127 11 11 GLY HA2 H 4.655 0.01 2 128 12 12 THR N N 106.634 0.10 1 129 12 12 THR H H 7.130 0.01 1 130 12 12 THR CA C 58.991 0.10 1 131 12 12 THR HA H 4.750 0.01 1 132 12 12 THR CB C 73.433 0.10 1 133 12 12 THR HB H 4.573 0.01 1 134 12 12 THR CG2 C 21.956 0.10 1 135 12 12 THR HG2 H 1.300 0.01 1 136 13 13 GLN N N 120.479 0.10 1 137 13 13 GLN H H 9.097 0.01 1 138 13 13 GLN CA C 59.963 0.10 1 139 13 13 GLN HA H 3.759 0.01 1 140 13 13 GLN CB C 28.482 0.10 1 141 13 13 GLN HB3 H 2.033 0.01 2 142 13 13 GLN HB2 H 1.976 0.01 2 143 13 13 GLN CG C 35.071 0.10 1 144 13 13 GLN HG3 H 2.400 0.01 2 145 13 13 GLN HG2 H 2.041 0.01 2 146 13 13 GLN NE2 N 110.659 0.10 1 147 13 13 GLN HE21 H 7.490 0.01 2 148 13 13 GLN HE22 H 6.940 0.01 2 149 14 14 ARG N N 119.520 0.10 1 150 14 14 ARG H H 8.290 0.01 1 151 14 14 ARG CA C 58.711 0.10 1 152 14 14 ARG HA H 4.061 0.01 1 153 14 14 ARG CB C 29.854 0.10 1 154 14 14 ARG HB3 H 1.900 0.01 2 155 14 14 ARG HB2 H 1.777 0.01 2 156 14 14 ARG CG C 26.876 0.10 1 157 14 14 ARG HG3 H 1.680 0.01 1 158 14 14 ARG HG2 H 1.680 0.01 1 159 14 14 ARG CD C 43.175 0.10 1 160 14 14 ARG HD3 H 3.231 0.01 1 161 14 14 ARG HD2 H 3.231 0.01 1 162 14 14 ARG NE N 85.280 0.10 1 163 14 14 ARG HE H 7.870 0.01 1 164 15 15 ALA N N 121.035 0.10 1 165 15 15 ALA H H 7.883 0.01 1 166 15 15 ALA CA C 54.884 0.10 1 167 15 15 ALA HA H 4.114 0.01 1 168 15 15 ALA CB C 19.297 0.10 1 169 15 15 ALA HB H 1.673 0.01 1 170 16 16 VAL N N 119.322 0.10 1 171 16 16 VAL H H 7.271 0.01 1 172 16 16 VAL CA C 65.365 0.10 1 173 16 16 VAL HA H 2.487 0.01 1 174 16 16 VAL CB C 31.483 0.10 1 175 16 16 VAL HB H 2.067 0.01 1 176 16 16 VAL CG2 C 23.251 0.10 1 177 16 16 VAL HG2 H 1.015 0.01 1 178 16 16 VAL CG1 C 22.716 0.10 1 179 16 16 VAL HG1 H 0.792 0.01 1 180 17 17 ALA N N 121.629 0.10 1 181 17 17 ALA H H 7.647 0.01 1 182 17 17 ALA CA C 55.083 0.10 1 183 17 17 ALA HA H 3.476 0.01 1 184 17 17 ALA CB C 17.259 0.10 1 185 17 17 ALA HB H 1.299 0.01 1 186 18 18 LYS N N 116.375 0.10 1 187 18 18 LYS H H 8.080 0.01 1 188 18 18 LYS CA C 58.673 0.10 1 189 18 18 LYS HA H 4.052 0.01 1 190 18 18 LYS CB C 32.392 0.10 1 191 18 18 LYS HB3 H 1.848 0.01 2 192 18 18 LYS HB2 H 1.703 0.01 2 193 18 18 LYS CG C 24.872 0.10 1 194 18 18 LYS HG3 H 1.537 0.01 2 195 18 18 LYS HG2 H 1.457 0.01 2 196 18 18 LYS CD C 29.275 0.10 1 197 18 18 LYS HD3 H 1.690 0.01 1 198 18 18 LYS HD2 H 1.690 0.01 1 199 18 18 LYS HE3 H 3.001 0.01 1 200 18 18 LYS HE2 H 3.001 0.01 1 201 19 19 ALA N N 121.446 0.10 1 202 19 19 ALA H H 7.593 0.01 1 203 19 19 ALA CA C 54.710 0.10 1 204 19 19 ALA HA H 4.131 0.01 1 205 19 19 ALA CB C 18.822 0.10 1 206 19 19 ALA HB H 1.337 0.01 1 207 20 20 LEU N N 113.571 0.10 1 208 20 20 LEU H H 7.491 0.01 1 209 20 20 LEU CA C 54.262 0.10 1 210 20 20 LEU HA H 4.418 0.01 1 211 20 20 LEU CB C 44.588 0.10 1 212 20 20 LEU HB3 H 1.640 0.01 2 213 20 20 LEU HB2 H 1.650 0.01 2 214 20 20 LEU CG C 27.153 0.10 1 215 20 20 LEU HG H 1.642 0.01 1 216 20 20 LEU CD1 C 26.105 0.10 1 217 20 20 LEU HD1 H 1.069 0.01 1 218 20 20 LEU CD2 C 22.616 0.10 1 219 20 20 LEU HD2 H 0.938 0.01 1 220 21 21 GLY N N 111.610 0.10 1 221 21 21 GLY H H 8.119 0.01 1 222 21 21 GLY CA C 46.874 0.10 1 223 21 21 GLY HA3 H 3.972 0.01 1 224 21 21 GLY HA2 H 3.972 0.01 1 225 22 22 ILE N N 112.784 0.10 1 226 22 22 ILE H H 7.900 0.01 1 227 22 22 ILE CA C 59.205 0.10 1 228 22 22 ILE HA H 4.800 0.01 1 229 22 22 ILE CB C 40.838 0.10 1 230 22 22 ILE HB H 2.075 0.01 1 231 22 22 ILE CG1 C 24.302 0.10 2 232 22 22 ILE HG13 H 0.922 0.01 1 233 22 22 ILE HG12 H 1.265 0.01 1 234 22 22 ILE CD1 C 14.092 0.10 1 235 22 22 ILE HD1 H 0.759 0.01 1 236 22 22 ILE CG2 C 17.050 0.10 2 237 22 22 ILE HG2 H 0.873 0.01 1 238 23 23 SER N N 114.390 0.10 1 239 23 23 SER H H 8.246 0.01 1 240 23 23 SER CA C 57.281 0.10 1 241 23 23 SER HA H 4.435 0.01 1 242 23 23 SER CB C 65.015 0.10 1 243 23 23 SER HB3 H 4.250 0.01 2 244 23 23 SER HB2 H 3.929 0.01 2 245 24 24 ASP N N 121.498 0.10 1 246 24 24 ASP H H 8.545 0.01 1 247 24 24 ASP CA C 57.455 0.10 1 248 24 24 ASP HA H 3.926 0.01 1 249 24 24 ASP CB C 40.099 0.10 1 250 24 24 ASP HB3 H 2.480 0.01 2 251 24 24 ASP HB2 H 2.496 0.01 2 252 25 25 ALA N N 121.027 0.10 1 253 25 25 ALA H H 8.183 0.01 1 254 25 25 ALA CA C 54.517 0.10 1 255 25 25 ALA HA H 3.959 0.01 1 256 25 25 ALA CB C 17.961 0.10 1 257 25 25 ALA HB H 1.335 0.01 1 258 26 26 ALA N N 121.687 0.10 1 259 26 26 ALA H H 7.784 0.01 1 260 26 26 ALA CA C 54.945 0.10 1 261 26 26 ALA HA H 3.907 0.01 1 262 26 26 ALA CB C 17.908 0.10 1 263 26 26 ALA HB H 1.423 0.01 1 264 27 27 VAL N N 116.440 0.10 1 265 27 27 VAL H H 6.625 0.01 1 266 27 27 VAL CA C 64.312 0.10 1 267 27 27 VAL HA H 1.696 0.01 1 268 27 27 VAL CB C 31.039 0.10 1 269 27 27 VAL HB H 1.600 0.01 1 270 27 27 VAL CG2 C 21.933 0.10 1 271 27 27 VAL HG2 H 0.185 0.01 1 272 27 27 VAL CG1 C 20.508 0.10 1 273 27 27 VAL HG1 H 0.346 0.01 1 274 28 28 SER N N 115.237 0.10 1 275 28 28 SER H H 7.871 0.01 1 276 28 28 SER CA C 61.305 0.10 1 277 28 28 SER HA H 4.137 0.01 1 278 28 28 SER CB C 63.045 0.10 1 279 28 28 SER HB3 H 3.945 0.01 1 280 28 28 SER HB2 H 3.945 0.01 1 281 29 29 GLN N N 116.268 0.10 1 282 29 29 GLN H H 7.218 0.01 1 283 29 29 GLN CA C 55.966 0.10 1 284 29 29 GLN HA H 4.230 0.01 1 285 29 29 GLN CB C 29.298 0.10 1 286 29 29 GLN HB3 H 2.306 0.01 2 287 29 29 GLN HB2 H 2.060 0.01 2 288 29 29 GLN CG C 34.301 0.10 1 289 29 29 GLN HG3 H 2.543 0.01 2 290 29 29 GLN HG2 H 2.469 0.01 2 291 29 29 GLN NE2 N 111.964 0.10 1 292 29 29 GLN HE21 H 7.408 0.01 2 293 29 29 GLN HE22 H 6.870 0.01 2 294 30 30 TRP N N 121.762 0.10 1 295 30 30 TRP H H 7.592 0.01 1 296 30 30 TRP CA C 56.099 0.10 1 297 30 30 TRP HA H 4.910 0.01 1 298 30 30 TRP CB C 29.997 0.10 1 299 30 30 TRP HB3 H 3.484 0.01 2 300 30 30 TRP HB2 H 3.402 0.01 2 301 30 30 TRP CD1 C 124.974 0.10 2 302 30 30 TRP HD1 H 7.128 0.01 1 303 30 30 TRP NE1 N 128.064 0.10 1 304 30 30 TRP HE1 H 10.143 0.01 1 305 30 30 TRP CZ2 C 114.434 0.10 2 306 30 30 TRP HZ2 H 7.155 0.01 1 307 30 30 TRP CH2 C 123.570 0.10 1 308 30 30 TRP HH2 H 6.785 0.01 1 309 30 30 TRP CZ3 C 119.955 0.10 1 310 30 30 TRP HZ3 H 6.781 0.01 1 311 30 30 TRP CE3 C 119.849 0.10 2 312 30 30 TRP HE3 H 7.373 0.01 1 313 31 31 LYS N N 124.535 0.10 1 314 31 31 LYS H H 9.489 0.01 1 315 31 31 LYS CA C 54.677 0.10 1 316 31 31 LYS HA H 4.533 0.01 1 317 31 31 LYS CB C 31.931 0.10 1 318 31 31 LYS HB3 H 2.263 0.01 2 319 31 31 LYS HB2 H 2.023 0.01 2 320 31 31 LYS CG C 25.591 0.10 1 321 31 31 LYS HG3 H 1.768 0.01 2 322 31 31 LYS HG2 H 1.649 0.01 2 323 31 31 LYS CD C 28.688 0.10 1 324 31 31 LYS HD3 H 1.837 0.01 1 325 31 31 LYS HD2 H 1.837 0.01 1 326 31 31 LYS CE C 42.469 0.10 1 327 31 31 LYS HE3 H 3.163 0.01 1 328 31 31 LYS HE2 H 3.163 0.01 1 329 32 32 GLU N N 114.769 0.10 1 330 32 32 GLU H H 8.110 0.01 1 331 32 32 GLU CA C 60.336 0.10 1 332 32 32 GLU HA H 4.065 0.01 1 333 32 32 GLU CB C 29.683 0.10 1 334 32 32 GLU HB3 H 2.212 0.01 2 335 32 32 GLU CG C 36.910 0.10 1 336 32 32 GLU HG3 H 2.511 0.01 2 337 33 33 VAL N N 119.494 0.10 1 338 33 33 VAL H H 7.658 0.01 1 339 33 33 VAL CA C 61.975 0.10 1 340 33 33 VAL HA H 4.359 0.01 1 341 33 33 VAL CB C 32.282 0.10 1 342 33 33 VAL HB H 1.802 0.01 1 343 33 33 VAL CG2 C 21.689 0.10 1 344 33 33 VAL HG2 H 0.783 0.01 1 345 33 33 VAL CG1 C 21.093 0.10 1 346 33 33 VAL HG1 H 0.628 0.01 1 347 34 34 ILE N N 122.499 0.10 1 348 34 34 ILE H H 7.940 0.01 1 349 34 34 ILE CA C 60.745 0.10 1 350 34 34 ILE HA H 4.028 0.01 1 351 34 34 ILE CB C 34.479 0.10 1 352 34 34 ILE HB H 0.766 0.01 1 353 34 34 ILE CG1 C 24.984 0.10 2 354 34 34 ILE HG13 H 0.775 0.01 1 355 34 34 ILE HG12 H 0.997 0.01 1 356 34 34 ILE CD1 C 15.124 0.10 1 357 34 34 ILE HD1 H 0.184 0.01 1 358 34 34 ILE CG2 C 18.123 0.10 2 359 34 34 ILE HG2 H 0.616 0.01 1 360 35 35 PRO CA C 63.755 0.10 1 361 35 35 PRO HA H 4.318 0.01 1 362 35 35 PRO CB C 31.813 0.10 1 363 35 35 PRO HB3 H 2.390 0.01 2 364 35 35 PRO HB2 H 2.025 0.01 2 365 35 35 PRO CG C 28.698 0.10 1 366 35 35 PRO HG3 H 2.149 0.01 2 367 35 35 PRO HG2 H 1.940 0.01 2 368 35 35 PRO CD C 50.263 0.10 1 369 35 35 PRO HD3 H 3.242 0.01 2 370 35 35 PRO HD2 H 2.294 0.01 2 371 36 36 GLU N N 126.238 0.10 1 372 36 36 GLU H H 8.715 0.01 1 373 36 36 GLU CA C 60.167 0.10 1 374 36 36 GLU HA H 3.327 0.01 1 375 36 36 GLU CB C 29.687 0.10 1 376 36 36 GLU HB3 H 1.699 0.01 2 377 36 36 GLU HB2 H 1.540 0.01 2 378 36 36 GLU CG C 36.348 0.10 1 379 36 36 GLU HG3 H 1.956 0.01 2 380 36 36 GLU HG2 H 1.783 0.01 2 381 37 37 LYS N N 115.156 0.10 1 382 37 37 LYS H H 8.637 0.01 1 383 37 37 LYS CA C 59.288 0.10 1 384 37 37 LYS HA H 3.958 0.01 1 385 37 37 LYS CB C 31.826 0.10 1 386 37 37 LYS HB3 H 1.796 0.01 2 387 37 37 LYS HB2 H 1.734 0.01 2 388 37 37 LYS CG C 25.002 0.10 1 389 37 37 LYS HG3 H 1.475 0.01 2 390 37 37 LYS HG2 H 1.347 0.01 2 391 37 37 LYS CD C 29.062 0.10 1 392 37 37 LYS HD3 H 1.660 0.01 2 393 37 37 LYS HD2 H 1.667 0.01 2 394 37 37 LYS HE3 H 2.990 0.01 2 395 38 38 ASP N N 118.995 0.10 1 396 38 38 ASP H H 6.947 0.01 1 397 38 38 ASP CA C 57.306 0.10 1 398 38 38 ASP HA H 4.523 0.01 1 399 38 38 ASP CB C 41.579 0.10 1 400 38 38 ASP HB3 H 2.212 0.01 2 401 38 38 ASP HB2 H 2.403 0.01 2 402 39 39 ALA N N 123.875 0.10 1 403 39 39 ALA H H 7.981 0.01 1 404 39 39 ALA CA C 55.325 0.10 1 405 39 39 ALA HA H 4.182 0.01 1 406 39 39 ALA CB C 19.425 0.10 1 407 39 39 ALA HB H 1.469 0.01 1 408 40 40 TYR N N 116.384 0.10 1 409 40 40 TYR H H 7.954 0.01 1 410 40 40 TYR CA C 61.312 0.10 1 411 40 40 TYR HA H 3.855 0.01 1 412 40 40 TYR CB C 37.780 0.10 1 413 40 40 TYR HB3 H 2.817 0.01 2 414 40 40 TYR HB2 H 2.552 0.01 2 415 40 40 TYR CD1 C 132.691 0.10 1 416 40 40 TYR HD1 H 6.792 0.01 1 417 40 40 TYR CE1 C 118.054 0.10 1 418 40 40 TYR HE1 H 6.533 0.01 1 419 40 40 TYR CE2 C 118.054 0.10 1 420 40 40 TYR HE2 H 6.533 0.01 1 421 40 40 TYR CD2 C 132.691 0.10 1 422 40 40 TYR HD2 H 6.792 0.01 1 423 41 41 ARG N N 117.045 0.10 1 424 41 41 ARG H H 7.367 0.01 1 425 41 41 ARG CA C 59.049 0.10 1 426 41 41 ARG HA H 3.956 0.01 1 427 41 41 ARG CB C 29.886 0.10 1 428 41 41 ARG HB3 H 2.045 0.01 2 429 41 41 ARG HB2 H 1.991 0.01 2 430 41 41 ARG CG C 27.822 0.10 1 431 41 41 ARG HG3 H 1.928 0.01 2 432 41 41 ARG HG2 H 1.779 0.01 2 433 41 41 ARG CD C 43.267 0.10 1 434 41 41 ARG HD3 H 3.341 0.01 2 435 41 41 ARG HD2 H 3.306 0.01 2 436 41 41 ARG NE N 84.660 0.10 1 437 41 41 ARG HE H 7.350 0.01 1 438 42 42 LEU N N 120.582 0.10 1 439 42 42 LEU H H 8.798 0.01 1 440 42 42 LEU CA C 58.005 0.10 1 441 42 42 LEU HA H 4.167 0.01 1 442 42 42 LEU CB C 41.973 0.10 1 443 42 42 LEU HB3 H 2.168 0.01 1 444 42 42 LEU HB2 H 1.217 0.01 1 445 42 42 LEU CG C 28.147 0.10 1 446 42 42 LEU HG H 1.940 0.01 1 447 42 42 LEU CD1 C 27.588 0.10 1 448 42 42 LEU HD1 H 0.955 0.01 1 449 42 42 LEU CD2 C 24.299 0.10 1 450 42 42 LEU HD2 H 0.995 0.01 1 451 43 43 GLU N N 123.603 0.10 1 452 43 43 GLU H H 7.930 0.01 1 453 43 43 GLU CA C 59.939 0.10 1 454 43 43 GLU HA H 4.384 0.01 1 455 43 43 GLU CB C 29.380 0.10 1 456 43 43 GLU HB3 H 2.150 0.01 1 457 43 43 GLU HB2 H 2.150 0.01 1 458 43 43 GLU CG C 37.203 0.10 1 459 43 43 GLU HG3 H 2.528 0.01 2 460 43 43 GLU HG2 H 2.147 0.01 2 461 44 44 ILE N N 119.036 0.10 1 462 44 44 ILE H H 7.144 0.01 1 463 44 44 ILE CA C 64.620 0.10 1 464 44 44 ILE HA H 3.837 0.01 1 465 44 44 ILE CB C 37.869 0.10 1 466 44 44 ILE HB H 2.130 0.01 1 467 44 44 ILE CG1 C 28.244 0.10 2 468 44 44 ILE HG13 H 1.590 0.01 1 469 44 44 ILE HG12 H 1.119 0.01 1 470 44 44 ILE CD1 C 12.585 0.10 1 471 44 44 ILE HD1 H 0.762 0.01 1 472 44 44 ILE CG2 C 17.062 0.10 2 473 44 44 ILE HG2 H 0.950 0.01 1 474 45 45 VAL N N 119.083 0.10 1 475 45 45 VAL H H 8.997 0.01 1 476 45 45 VAL CA C 65.736 0.10 1 477 45 45 VAL HA H 4.071 0.01 1 478 45 45 VAL CB C 32.358 0.10 1 479 45 45 VAL HB H 2.361 0.01 1 480 45 45 VAL CG2 C 22.032 0.10 1 481 45 45 VAL HG2 H 1.232 0.01 1 482 45 45 VAL CG1 C 21.357 0.10 1 483 45 45 VAL HG1 H 1.214 0.01 1 484 46 46 THR N N 106.994 0.10 1 485 46 46 THR H H 7.870 0.01 1 486 46 46 THR CA C 61.783 0.10 1 487 46 46 THR HA H 4.589 0.01 1 488 46 46 THR CB C 69.869 0.10 1 489 46 46 THR HB H 4.520 0.01 1 490 46 46 THR CG2 C 22.180 0.10 1 491 46 46 THR HG2 H 1.290 0.01 1 492 47 47 ALA N N 127.357 0.10 1 493 47 47 ALA H H 8.239 0.01 1 494 47 47 ALA CA C 52.908 0.10 1 495 47 47 ALA HA H 4.174 0.01 1 496 47 47 ALA CB C 16.690 0.10 1 497 47 47 ALA HB H 1.493 0.01 1 498 48 48 GLY N N 103.816 0.10 1 499 48 48 GLY H H 8.804 0.01 1 500 48 48 GLY CA C 45.344 0.10 1 501 48 48 GLY HA3 H 4.197 0.01 2 502 48 48 GLY HA2 H 3.543 0.01 2 503 49 49 ALA N N 123.750 0.10 1 504 49 49 ALA H H 7.724 0.01 1 505 49 49 ALA CA C 54.920 0.10 1 506 49 49 ALA HA H 4.068 0.01 1 507 49 49 ALA CB C 18.722 0.10 1 508 49 49 ALA HB H 1.370 0.01 1 509 50 50 LEU N N 115.931 0.10 1 510 50 50 LEU H H 7.314 0.01 1 511 50 50 LEU CA C 53.019 0.10 1 512 50 50 LEU HA H 4.379 0.01 1 513 50 50 LEU CB C 42.744 0.10 1 514 50 50 LEU HB3 H 1.304 0.01 2 515 50 50 LEU HB2 H 1.239 0.01 2 516 50 50 LEU CG C 26.570 0.10 1 517 50 50 LEU HG H 0.964 0.01 1 518 50 50 LEU CD1 C 27.990 0.10 1 519 50 50 LEU HD1 H 0.996 0.01 1 520 50 50 LEU CD2 C 22.704 0.10 1 521 50 50 LEU HD2 H 0.780 0.01 1 522 51 51 LYS N N 118.806 0.10 1 523 51 51 LYS H H 7.954 0.01 1 524 51 51 LYS CA C 54.621 0.10 1 525 51 51 LYS HA H 4.424 0.01 1 526 51 51 LYS CB C 34.464 0.10 1 527 51 51 LYS HB3 H 1.683 0.01 2 528 51 51 LYS HB2 H 1.596 0.01 2 529 51 51 LYS CG C 24.705 0.10 1 530 51 51 LYS HG3 H 1.367 0.01 2 531 51 51 LYS HG2 H 1.299 0.01 2 532 51 51 LYS CD C 28.843 0.10 1 533 51 51 LYS HD3 H 1.654 0.01 1 534 51 51 LYS HD2 H 1.654 0.01 1 535 51 51 LYS CE C 42.300 0.10 1 536 51 51 LYS HE3 H 3.041 0.01 1 537 51 51 LYS HE2 H 3.041 0.01 1 538 52 52 TYR N N 127.116 0.10 1 539 52 52 TYR H H 9.211 0.01 1 540 52 52 TYR CA C 58.474 0.10 1 541 52 52 TYR HA H 4.203 0.01 1 542 52 52 TYR CB C 38.449 0.10 1 543 52 52 TYR HB3 H 3.004 0.01 2 544 52 52 TYR HB2 H 2.767 0.01 2 545 52 52 TYR CD1 C 132.794 0.10 1 546 52 52 TYR HD1 H 6.906 0.01 1 547 52 52 TYR CE1 C 118.423 0.10 1 548 52 52 TYR HE1 H 6.665 0.01 1 549 52 52 TYR CE2 C 118.423 0.10 1 550 52 52 TYR HE2 H 6.665 0.01 1 551 52 52 TYR CD2 C 132.794 0.10 1 552 52 52 TYR HD2 H 6.906 0.01 1 553 53 53 GLN N N 126.880 0.10 1 554 53 53 GLN H H 8.152 0.05 1 555 53 53 GLN CA C 54.106 0.10 1 556 53 53 GLN HA H 4.344 0.01 1 557 53 53 GLN CB C 29.715 0.10 1 558 53 53 GLN HB3 H 1.958 0.01 2 559 53 53 GLN HB2 H 1.781 0.01 2 560 53 53 GLN CG C 33.375 0.10 1 561 53 53 GLN HG3 H 2.184 0.01 2 562 53 53 GLN NE2 N 112.016 0.10 1 563 53 53 GLN HE21 H 6.910 0.01 2 564 53 53 GLN HE22 H 7.510 0.01 2 565 54 54 GLU N N 125.834 0.10 1 566 54 54 GLU H H 8.704 0.01 1 567 54 54 GLU CA C 58.628 0.10 1 568 54 54 GLU HA H 3.961 0.01 1 569 54 54 GLU CB C 29.650 0.10 1 570 54 54 GLU HB3 H 2.068 0.01 2 571 54 54 GLU HB2 H 2.032 0.01 2 572 54 54 GLU CG C 35.935 0.10 1 573 54 54 GLU HG3 H 2.329 0.01 1 574 54 54 GLU HG2 H 2.329 0.01 1 575 55 55 ASN N N 117.076 0.10 1 576 55 55 ASN H H 8.642 0.01 1 577 55 55 ASN CA C 54.613 0.10 1 578 55 55 ASN HA H 4.491 0.01 1 579 55 55 ASN CB C 37.692 0.10 1 580 55 55 ASN HB3 H 2.771 0.01 1 581 55 55 ASN HB2 H 2.771 0.01 1 582 55 55 ASN ND2 N 112.265 0.10 1 583 55 55 ASN HD21 H 7.600 0.01 2 584 55 55 ASN HD22 H 6.890 0.01 2 585 56 56 ALA N N 121.892 0.10 1 586 56 56 ALA H H 7.629 0.01 1 587 56 56 ALA CA C 53.170 0.10 1 588 56 56 ALA HA H 4.040 0.01 1 589 56 56 ALA CB C 18.496 0.10 1 590 56 56 ALA HB H 0.954 0.01 1 591 57 57 TYR N N 116.314 0.10 1 592 57 57 TYR H H 7.767 0.02 1 593 57 57 TYR CA C 58.508 0.10 1 594 57 57 TYR HA H 4.414 0.01 1 595 57 57 TYR CB C 39.477 0.10 1 596 57 57 TYR HB3 H 3.195 0.01 1 597 57 57 TYR HB2 H 2.784 0.01 1 598 57 57 TYR CD1 C 133.495 0.10 1 599 57 57 TYR HD1 H 7.068 0.01 1 600 57 57 TYR CE1 C 117.994 0.10 1 601 57 57 TYR HE1 H 6.784 0.01 1 602 57 57 TYR CE2 C 117.994 0.10 1 603 57 57 TYR HE2 H 6.784 0.01 1 604 57 57 TYR CD2 C 133.495 0.10 1 605 57 57 TYR HD2 H 7.068 0.01 1 606 58 58 ARG N N 120.742 0.10 1 607 58 58 ARG H H 7.746 0.01 1 608 58 58 ARG CA C 55.718 0.10 1 609 58 58 ARG HA H 4.422 0.01 1 610 58 58 ARG CB C 31.212 0.10 1 611 58 58 ARG HB3 H 1.886 0.01 2 612 58 58 ARG HB2 H 1.740 0.01 2 613 58 58 ARG CG C 26.646 0.10 1 614 58 58 ARG HG3 H 1.634 0.01 2 615 58 58 ARG HG2 H 1.588 0.01 2 616 58 58 ARG CD C 43.228 0.10 1 617 58 58 ARG HD3 H 3.212 0.01 1 618 58 58 ARG HD2 H 3.212 0.01 1 619 58 58 ARG NE N 84.160 0.10 1 620 58 58 ARG HE H 7.360 0.01 1 621 59 59 GLN N N 121.517 0.10 1 622 59 59 GLN H H 8.395 0.01 1 623 59 59 GLN CA C 55.615 0.10 1 624 59 59 GLN HA H 4.331 0.01 1 625 59 59 GLN CB C 29.595 0.10 1 626 59 59 GLN HB3 H 2.112 0.01 2 627 59 59 GLN HB2 H 2.007 0.01 2 628 59 59 GLN CG C 33.803 0.10 1 629 59 59 GLN HG3 H 2.392 0.01 1 630 59 59 GLN HG2 H 2.392 0.01 1 631 59 59 GLN NE2 N 112.887 0.10 1 632 59 59 GLN HE21 H 6.888 0.01 2 633 59 59 GLN HE22 H 7.605 0.01 2 634 60 60 ALA N N 126.670 0.10 1 635 60 60 ALA H H 8.394 0.01 1 636 60 60 ALA CA C 52.467 0.10 1 637 60 60 ALA HA H 4.318 0.01 1 638 60 60 ALA CB C 19.364 0.10 1 639 60 60 ALA HB H 1.409 0.01 1 640 61 61 ALA N N 129.543 0.10 1 641 61 61 ALA H H 8.014 0.01 1 642 61 61 ALA CA C 53.810 0.10 1 643 61 61 ALA HA H 4.138 0.01 1 644 61 61 ALA CB C 20.165 0.10 1 645 61 61 ALA HB H 1.355 0.01 1 stop_ save_