data_6999 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; KorA ; _BMRB_accession_number 6999 _BMRB_flat_file_name bmr6999.str _Entry_type original _Submission_date 2006-02-21 _Accession_date 2006-02-21 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'KorA Repressor Protein' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rajasekar Karthik V. . 2 Bingle Lewis E.H. . 3 Thomas Christopher M. . 4 Hyde Eva I. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 483 "13C chemical shifts" 419 "15N chemical shifts" 107 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2007-02-09 update BMRB 'complete entry citation' 2006-09-22 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title ; 1H, 13C and 15N assignments of the KorA global transcriptional repressor protein from the low copy number IncP-1 plasmid, RK2 ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 16944275 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Rajasekar Karthik V. . 2 Bingle Lewis 'E. H.' . 3 Thomas Christopher M. . 4 Hyde Eva I. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 36 _Journal_issue 'Suppl. 5' _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 71 _Page_last 71 _Year 2006 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'KorA dimer' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'KorA monomer, chain 1' $KorA_-_Repressor_Protein 'KorA monomer, chain 2' $KorA_-_Repressor_Protein stop_ _System_molecular_weight 22606 _System_physical_state native _System_oligomer_state protein _System_paramagnetic no _System_thiol_state 'not present' loop_ _Magnetic_equivalence_ID _Magnetically_equivalent_system_component 1 'KorA monomer, chain 1' 1 'KorA monomer, chain 2' stop_ _Database_query_date . _Details Homodimer save_ ######################## # Monomeric polymers # ######################## save_KorA_-_Repressor_Protein _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common KorA _Molecular_mass 11303 _Mol_thiol_state 'not present' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 101 _Mol_residue_sequence ; MKKRLTESQFQEAIQGLEVG QQTIEIARGVLVDGKPQATF ATSLGLTRGAVSQAVHRVWA AFEDKNLPEGYARVTAVLPE HQAYIVRKWEADAKKKQETK R ; loop_ _Residue_seq_code _Residue_label 1 MET 2 LYS 3 LYS 4 ARG 5 LEU 6 THR 7 GLU 8 SER 9 GLN 10 PHE 11 GLN 12 GLU 13 ALA 14 ILE 15 GLN 16 GLY 17 LEU 18 GLU 19 VAL 20 GLY 21 GLN 22 GLN 23 THR 24 ILE 25 GLU 26 ILE 27 ALA 28 ARG 29 GLY 30 VAL 31 LEU 32 VAL 33 ASP 34 GLY 35 LYS 36 PRO 37 GLN 38 ALA 39 THR 40 PHE 41 ALA 42 THR 43 SER 44 LEU 45 GLY 46 LEU 47 THR 48 ARG 49 GLY 50 ALA 51 VAL 52 SER 53 GLN 54 ALA 55 VAL 56 HIS 57 ARG 58 VAL 59 TRP 60 ALA 61 ALA 62 PHE 63 GLU 64 ASP 65 LYS 66 ASN 67 LEU 68 PRO 69 GLU 70 GLY 71 TYR 72 ALA 73 ARG 74 VAL 75 THR 76 ALA 77 VAL 78 LEU 79 PRO 80 GLU 81 HIS 82 GLN 83 ALA 84 TYR 85 ILE 86 VAL 87 ARG 88 LYS 89 TRP 90 GLU 91 ALA 92 ASP 93 ALA 94 LYS 95 LYS 96 LYS 97 GLN 98 GLU 99 THR 100 LYS 101 ARG stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2014-12-20 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 2W7N "Crystal Structure Of Kora Bound To Operator Dna: Insight Into Repressor Cooperation In Rp4 Gene Regulation" 100.00 101 100.00 100.00 8.96e-66 DBJ BAI47895 "KorA [Helper vector pRH210]" 100.00 101 100.00 100.00 8.96e-66 DBJ BAI47938 "KorA [Helper vector pRH220]" 100.00 101 100.00 100.00 8.96e-66 DBJ BAJ06625 "KorA [Cloning vector pKS800]" 100.00 101 100.00 100.00 8.96e-66 EMBL CAA27596 "unnamed protein product [Plasmid RK2]" 100.00 101 100.00 100.00 8.96e-66 EMBL CAG30914 "transcriptional regulator [uncultured bacterium]" 100.00 101 100.00 100.00 8.96e-66 EMBL CAK12746 "KorA repressor protein [Pseudomonas aeruginosa]" 100.00 101 100.00 100.00 8.96e-66 GB AAK73380 "KorA [Cloning vector pRK310]" 100.00 101 100.00 100.00 8.96e-66 GB AAO47408 "regulation of gene expression [Cloning vector pRK404]" 100.00 101 100.00 100.00 8.96e-66 GB AAO47415 "regulation of gene expression [Cloning vector pRK437]" 100.00 101 100.00 100.00 8.96e-66 GB AAO47422 "regulation of gene expression [Cloning vector pRK442]" 100.00 101 100.00 100.00 8.96e-66 GB AAO47428 "regulation of gene expression [Cloning vector pRK442(H)]" 100.00 101 100.00 100.00 8.96e-66 PIR RGECKK "transcription repressor korA - plasmid RK2" 100.00 101 100.00 100.00 8.96e-66 REF WP_011205830 "transcriptional regulator [Pseudomonas aeruginosa]" 100.00 101 100.00 100.00 8.96e-66 REF YP_006941392 "KorA repressor protein [uncultured bacterium]" 100.00 101 100.00 100.00 8.96e-66 REF YP_006941474 "KorA, repressor protein [uncultured bacterium]" 100.00 101 100.00 100.00 8.96e-66 REF YP_006941560 "KorA repressor protein [uncultured bacterium]" 100.00 101 100.00 100.00 8.96e-66 REF YP_009065236 "transcriptional repressor protein [uncultured bacterium]" 100.00 101 100.00 100.00 8.96e-66 SP P03052 "RecName: Full=TrfB transcriptional repressor protein; AltName: Full=Regulatory protein KorA [Escherichia coli]" 100.00 101 100.00 100.00 8.96e-66 TPE CAJ85740 "TPA: KorA repressor protein [Birmingham IncP-alpha plasmid]" 100.00 101 100.00 100.00 8.96e-66 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $KorA_-_Repressor_Protein 'Klebsiella aerogenes' 28451 Bacteria . Klebsiella aerogenes stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_type _Vector_name $KorA_-_Repressor_Protein 'recombinant technology' 'E. coli' . . . plasmid 'pET 28a' stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details ; 25 mM Sodium Phosphate buffer at pH 6.2 0.1 mM EDTA ; loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $KorA_-_Repressor_Protein 1 mM '[U-13C; U-15N]' 'Phosphate Buffer' 25 mM . EDTA 0.1 mM . stop_ save_ ############################ # Computer software used # ############################ save_CCPN _Saveframe_category software _Name CCPN _Version 1.0.8 _Details 'for analysis' save_ save_NMRPIPE _Saveframe_category software _Name NMRPipe _Version . _Details 'for processing' save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model 'Unity Plus' _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_HNCA_1 _Saveframe_category NMR_applied_experiment _Experiment_name HNCA _Sample_label $sample_1 save_ save_HN(CO)CA_2 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CO)CA _Sample_label $sample_1 save_ save_HNCO_3 _Saveframe_category NMR_applied_experiment _Experiment_name HNCO _Sample_label $sample_1 save_ save_HN(CA)CO_4 _Saveframe_category NMR_applied_experiment _Experiment_name HN(CA)CO _Sample_label $sample_1 save_ save_CBCA(CO)NH_5 _Saveframe_category NMR_applied_experiment _Experiment_name CBCA(CO)NH _Sample_label $sample_1 save_ save_HNCACB_6 _Saveframe_category NMR_applied_experiment _Experiment_name HNCACB _Sample_label $sample_1 save_ save_HB(CB)HA(CA)CONH_7 _Saveframe_category NMR_applied_experiment _Experiment_name HB(CB)HA(CA)CONH _Sample_label $sample_1 save_ save_HB(CB)HA(CA)NH_8 _Saveframe_category NMR_applied_experiment _Experiment_name HB(CB)HA(CA)NH _Sample_label $sample_1 save_ save_HC(C)H-TOCSY_9 _Saveframe_category NMR_applied_experiment _Experiment_name HC(C)H-TOCSY _Sample_label $sample_1 save_ save_TOCSY-15N_HSQC_10 _Saveframe_category NMR_applied_experiment _Experiment_name 'TOCSY-15N HSQC' _Sample_label $sample_1 save_ save_(H)CC(CO)NH-TOCSY_11 _Saveframe_category NMR_applied_experiment _Experiment_name (H)CC(CO)NH-TOCSY _Sample_label $sample_1 save_ save_H(CC)(CO)NH-TOCSY_12 _Saveframe_category NMR_applied_experiment _Experiment_name H(CC)(CO)NH-TOCSY _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_13 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_(HB)_CB_(CG_CD)_HD_14 _Saveframe_category NMR_applied_experiment _Experiment_name '(HB) CB (CG CD) HD' _Sample_label $sample_1 save_ save_(HB)_CB_(CG_CD_CE)_HE_15 _Saveframe_category NMR_applied_experiment _Experiment_name '(HB) CB (CG CD CE) HE' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.2 0 pH temperature 303 1 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_referencing _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 _Indirect_shift_ratio_citation_label _Correction_value_citation_label Water C 13 protons ppm 4.77 external indirect . . . 0.2514 $entry_citation $entry_citation Water H 1 protons ppm 4.77 internal direct . . . 1.0 $entry_citation $entry_citation Water N 15 protons ppm 4.77 external indirect . . . 0.101329 $entry_citation $entry_citation 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_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $CCPN $NMRPIPE stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $conditions_1 _Chem_shift_reference_set_label $chemical_shift_referencing _Mol_system_component_name 'KorA monomer, chain 1' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 2 2 LYS HA H 4.248 0.011 1 2 2 2 LYS HB2 H 1.702 0.006 2 3 2 2 LYS HB3 H 1.747 0.000 2 4 2 2 LYS HG2 H 1.322 0.000 2 5 2 2 LYS HG3 H 1.393 0.010 2 6 2 2 LYS HE2 H 2.952 0.000 1 7 2 2 LYS CA C 56.140 0.000 1 8 2 2 LYS CB C 32.880 0.000 1 9 2 2 LYS CG C 24.629 0.000 1 10 2 2 LYS CD C 29.022 0.000 1 11 2 2 LYS CE C 41.938 0.000 1 12 3 3 LYS H H 8.094 0.034 1 13 3 3 LYS HA H 3.840 0.009 1 14 3 3 LYS HB2 H 0.894 0.013 2 15 3 3 LYS HB3 H 1.171 0.005 2 16 3 3 LYS HG2 H 0.351 0.036 1 17 3 3 LYS HD3 H 0.752 0.014 1 18 3 3 LYS HE2 H 1.447 0.000 2 19 3 3 LYS HE3 H 1.520 0.000 2 20 3 3 LYS C C 174.807 0.000 1 21 3 3 LYS CA C 55.982 0.000 1 22 3 3 LYS CB C 32.119 0.000 1 23 3 3 LYS CG C 24.267 0.013 1 24 3 3 LYS CD C 28.650 0.000 1 25 3 3 LYS CE C 41.524 0.000 1 26 3 3 LYS N N 124.066 0.054 1 27 4 4 ARG H H 7.815 0.009 1 28 4 4 ARG HA H 5.045 0.018 1 29 4 4 ARG HB2 H 1.624 0.005 2 30 4 4 ARG HB3 H 1.854 0.010 2 31 4 4 ARG HG2 H 1.402 0.006 2 32 4 4 ARG HG3 H 1.604 0.005 2 33 4 4 ARG HD2 H 3.193 0.011 2 34 4 4 ARG HD3 H 3.331 0.020 2 35 4 4 ARG HE H 6.659 0.039 1 36 4 4 ARG C C 175.001 0.000 1 37 4 4 ARG CA C 53.668 0.046 1 38 4 4 ARG CB C 32.961 0.000 1 39 4 4 ARG CG C 26.479 0.000 1 40 4 4 ARG CD C 45.225 0.000 1 41 4 4 ARG N N 121.506 0.087 1 42 4 4 ARG NE N 112.399 0.040 1 43 5 5 LEU H H 8.091 0.009 1 44 5 5 LEU HA H 4.827 0.002 1 45 5 5 LEU HB2 H 1.231 0.004 2 46 5 5 LEU HB3 H 1.327 0.023 2 47 5 5 LEU HG H 1.474 0.000 1 48 5 5 LEU HD1 H 0.033 0.005 2 49 5 5 LEU HD2 H 0.609 0.014 2 50 5 5 LEU C C 176.931 0.000 1 51 5 5 LEU CA C 53.013 0.021 1 52 5 5 LEU CB C 45.810 0.000 1 53 5 5 LEU CG C 26.358 0.000 1 54 5 5 LEU CD1 C 22.448 0.030 1 55 5 5 LEU N N 120.210 0.045 1 56 6 6 THR H H 8.616 0.016 1 57 6 6 THR HA H 4.494 0.013 1 58 6 6 THR HB H 4.753 0.017 1 59 6 6 THR HG2 H 1.285 0.009 1 60 6 6 THR C C 175.694 0.000 1 61 6 6 THR CA C 60.565 0.042 1 62 6 6 THR CB C 70.733 0.014 1 63 6 6 THR CG2 C 21.694 0.000 1 64 6 6 THR N N 110.648 0.059 1 65 7 7 GLU H H 9.147 0.010 1 66 7 7 GLU HA H 4.040 0.004 1 67 7 7 GLU HB2 H 2.015 0.011 2 68 7 7 GLU HB3 H 2.172 0.012 2 69 7 7 GLU HG2 H 2.419 0.084 2 70 7 7 GLU HG3 H 2.341 0.064 2 71 7 7 GLU C C 178.916 0.000 1 72 7 7 GLU CA C 60.182 0.003 1 73 7 7 GLU CB C 28.988 0.040 1 74 7 7 GLU CG C 35.684 0.000 1 75 7 7 GLU N N 121.349 0.072 1 76 8 8 SER H H 8.402 0.014 1 77 8 8 SER HA H 4.239 0.002 1 78 8 8 SER HB3 H 3.886 0.002 1 79 8 8 SER C C 177.963 0.000 1 80 8 8 SER CA C 61.696 0.000 1 81 8 8 SER CB C 62.073 0.000 1 82 8 8 SER N N 112.803 0.064 1 83 9 9 GLN H H 7.677 0.009 1 84 9 9 GLN HA H 4.143 0.007 1 85 9 9 GLN HB3 H 1.638 0.000 1 86 9 9 GLN HE21 H 6.827 0.000 2 87 9 9 GLN HE22 H 7.745 0.000 2 88 9 9 GLN C C 178.701 0.000 1 89 9 9 GLN CA C 58.438 0.015 1 90 9 9 GLN CB C 29.751 0.034 1 91 9 9 GLN CG C 34.480 0.000 1 92 9 9 GLN N N 121.975 0.059 1 93 9 9 GLN NE2 N 111.798 0.000 1 94 10 10 PHE H H 8.800 0.014 1 95 10 10 PHE HA H 3.746 0.023 1 96 10 10 PHE HB2 H 2.769 0.028 2 97 10 10 PHE HB3 H 2.764 0.022 2 98 10 10 PHE HD1 H 6.992 0.004 1 99 10 10 PHE HD2 H 6.992 0.004 1 100 10 10 PHE HE1 H 7.139 0.002 1 101 10 10 PHE HE2 H 7.139 0.002 1 102 10 10 PHE HZ H 7.579 0.003 1 103 10 10 PHE C C 176.192 0.000 1 104 10 10 PHE CA C 62.209 0.033 1 105 10 10 PHE CB C 39.945 0.000 1 106 10 10 PHE CD1 C 131.569 0.010 1 107 10 10 PHE CD2 C 131.569 0.010 1 108 10 10 PHE CE1 C 129.648 0.026 1 109 10 10 PHE CE2 C 129.648 0.026 1 110 10 10 PHE CZ C 129.674 0.021 1 111 10 10 PHE N N 120.632 0.083 1 112 11 11 GLN H H 8.413 0.017 1 113 11 11 GLN HA H 3.804 0.026 1 114 11 11 GLN HB2 H 2.140 0.000 2 115 11 11 GLN HB3 H 2.180 0.010 2 116 11 11 GLN HG2 H 2.640 0.006 1 117 11 11 GLN HE21 H 6.827 0.001 2 118 11 11 GLN HE22 H 7.881 0.007 2 119 11 11 GLN C C 178.870 0.000 1 120 11 11 GLN CA C 58.486 0.034 1 121 11 11 GLN CB C 28.043 0.032 1 122 11 11 GLN CG C 33.819 0.000 1 123 11 11 GLN N N 115.862 0.073 1 124 11 11 GLN NE2 N 111.202 0.098 1 125 12 12 GLU H H 7.598 0.005 1 126 12 12 GLU HA H 4.030 0.009 1 127 12 12 GLU HB2 H 2.125 0.033 2 128 12 12 GLU HB3 H 2.207 0.008 2 129 12 12 GLU HG3 H 2.399 0.001 1 130 12 12 GLU C C 178.827 0.000 1 131 12 12 GLU CA C 58.910 0.000 1 132 12 12 GLU CB C 29.679 0.000 1 133 12 12 GLU CG C 36.324 0.000 1 134 12 12 GLU N N 117.501 0.061 1 135 13 13 ALA H H 8.088 0.009 1 136 13 13 ALA HA H 3.850 0.020 1 137 13 13 ALA HB H 1.368 0.005 1 138 13 13 ALA C C 178.721 0.000 1 139 13 13 ALA CA C 55.255 0.000 1 140 13 13 ALA CB C 18.434 0.000 1 141 13 13 ALA N N 121.317 0.062 1 142 14 14 ILE H H 7.291 0.007 1 143 14 14 ILE HA H 4.054 0.014 1 144 14 14 ILE HB H 1.893 0.041 1 145 14 14 ILE HG12 H 1.192 0.007 2 146 14 14 ILE HG13 H 1.044 0.005 2 147 14 14 ILE HG2 H 0.268 0.006 1 148 14 14 ILE HD1 H 0.705 0.011 1 149 14 14 ILE C C 177.559 0.000 1 150 14 14 ILE CA C 61.832 0.004 1 151 14 14 ILE CB C 37.931 0.036 1 152 14 14 ILE CG1 C 25.207 0.000 1 153 14 14 ILE CG2 C 17.909 0.017 1 154 14 14 ILE CD1 C 14.209 0.036 1 155 14 14 ILE N N 104.825 0.058 1 156 15 15 GLN H H 7.162 0.006 1 157 15 15 GLN HA H 4.021 0.011 1 158 15 15 GLN HB2 H 2.086 0.006 2 159 15 15 GLN HB3 H 2.115 0.000 2 160 15 15 GLN HG2 H 2.480 0.006 2 161 15 15 GLN HG3 H 2.283 0.000 2 162 15 15 GLN HE21 H 7.514 0.006 2 163 15 15 GLN HE22 H 6.848 0.002 2 164 15 15 GLN C C 177.215 0.000 1 165 15 15 GLN CA C 57.530 0.008 1 166 15 15 GLN CB C 28.063 0.000 1 167 15 15 GLN CG C 33.401 0.000 1 168 15 15 GLN N N 123.668 0.096 1 169 15 15 GLN NE2 N 111.862 0.013 1 170 16 16 GLY H H 8.888 0.020 1 171 16 16 GLY HA2 H 3.812 0.022 2 172 16 16 GLY HA3 H 4.028 0.005 2 173 16 16 GLY C C 173.958 0.000 1 174 16 16 GLY CA C 45.490 0.011 1 175 16 16 GLY N N 114.077 0.083 1 176 17 17 LEU H H 7.551 0.006 1 177 17 17 LEU HA H 4.334 0.005 1 178 17 17 LEU HB2 H 1.572 0.007 2 179 17 17 LEU HB3 H 1.517 0.022 2 180 17 17 LEU HG H 1.757 0.000 1 181 17 17 LEU HD1 H 0.745 0.024 2 182 17 17 LEU HD2 H 0.819 0.023 2 183 17 17 LEU C C 176.878 0.000 1 184 17 17 LEU CA C 54.286 0.015 1 185 17 17 LEU CB C 43.533 0.004 1 186 17 17 LEU CG C 26.688 0.000 1 187 17 17 LEU CD1 C 24.501 0.000 1 188 17 17 LEU N N 120.889 0.052 1 189 18 18 GLU H H 8.756 0.016 1 190 18 18 GLU HA H 4.467 0.010 1 191 18 18 GLU HB3 H 1.906 0.007 1 192 18 18 GLU HG3 H 2.063 0.005 1 193 18 18 GLU C C 175.572 0.000 1 194 18 18 GLU CA C 55.565 0.073 1 195 18 18 GLU CB C 28.072 0.000 1 196 18 18 GLU CG C 35.933 0.000 1 197 18 18 GLU N N 126.286 0.026 1 198 19 19 VAL H H 7.562 0.009 1 199 19 19 VAL HA H 4.598 0.012 1 200 19 19 VAL HB H 2.174 0.014 1 201 19 19 VAL HG1 H 0.858 0.035 2 202 19 19 VAL HG2 H 0.798 0.034 2 203 19 19 VAL C C 177.889 0.000 1 204 19 19 VAL CA C 59.198 0.039 1 205 19 19 VAL CB C 34.881 0.026 1 206 19 19 VAL CG1 C 18.555 0.000 2 207 19 19 VAL CG2 C 22.101 0.000 2 208 19 19 VAL N N 115.750 0.048 1 209 20 20 GLY H H 8.483 0.014 1 210 20 20 GLY HA2 H 4.036 0.007 2 211 20 20 GLY HA3 H 4.218 0.004 2 212 20 20 GLY C C 174.350 0.000 1 213 20 20 GLY CA C 44.364 0.001 1 214 20 20 GLY N N 109.234 0.061 1 215 21 21 GLN H H 8.530 0.010 1 216 21 21 GLN HA H 3.951 0.007 1 217 21 21 GLN C C 178.203 0.000 1 218 21 21 GLN CA C 58.919 0.000 1 219 21 21 GLN CB C 28.421 0.000 1 220 21 21 GLN N N 119.305 0.073 1 221 22 22 GLN HA H 4.167 0.009 1 222 22 22 GLN HB3 H 2.060 0.005 1 223 22 22 GLN HE21 H 6.992 0.001 2 224 22 22 GLN HE22 H 7.725 0.002 2 225 22 22 GLN C C 177.670 0.000 1 226 22 22 GLN CA C 59.561 0.000 1 227 22 22 GLN CB C 29.438 0.000 1 228 22 22 GLN CG C 34.920 0.000 1 229 22 22 GLN NE2 N 111.825 0.031 1 230 23 23 THR H H 7.562 0.009 1 231 23 23 THR HA H 3.802 0.010 1 232 23 23 THR HB H 4.289 0.011 1 233 23 23 THR HG2 H 1.179 0.011 1 234 23 23 THR C C 175.514 0.000 1 235 23 23 THR CA C 66.997 0.000 1 236 23 23 THR CB C 68.446 0.045 1 237 23 23 THR CG2 C 21.679 0.000 1 238 23 23 THR N N 115.648 0.105 1 239 24 24 ILE H H 7.444 0.009 1 240 24 24 ILE HA H 3.561 0.005 1 241 24 24 ILE HB H 2.129 0.016 1 242 24 24 ILE HG12 H 1.642 0.017 2 243 24 24 ILE HG13 H 1.647 0.023 2 244 24 24 ILE HG2 H 1.077 0.031 1 245 24 24 ILE HD1 H 0.759 0.025 1 246 24 24 ILE C C 177.270 0.000 1 247 24 24 ILE CA C 65.385 0.030 1 248 24 24 ILE CB C 37.135 0.041 1 249 24 24 ILE CG1 C 28.932 0.000 1 250 24 24 ILE CG2 C 17.546 0.000 1 251 24 24 ILE CD1 C 12.085 0.043 1 252 24 24 ILE N N 119.870 0.059 1 253 25 25 GLU H H 8.294 0.015 1 254 25 25 GLU HA H 4.024 0.045 1 255 25 25 GLU HB2 H 2.134 0.037 2 256 25 25 GLU HB3 H 2.186 0.004 2 257 25 25 GLU HG2 H 2.295 0.000 2 258 25 25 GLU HG3 H 2.427 0.000 2 259 25 25 GLU C C 180.489 0.000 1 260 25 25 GLU CA C 56.900 2.289 1 261 25 25 GLU CB C 29.463 0.012 1 262 25 25 GLU CG C 36.189 0.000 1 263 25 25 GLU N N 119.269 0.077 1 264 26 26 ILE H H 8.105 0.010 1 265 26 26 ILE HA H 2.704 0.007 1 266 26 26 ILE HB H 1.562 0.014 1 267 26 26 ILE HG12 H 1.075 0.014 2 268 26 26 ILE HG13 H 1.207 0.011 2 269 26 26 ILE HG2 H 0.634 0.006 1 270 26 26 ILE HD1 H 0.709 0.014 1 271 26 26 ILE C C 176.804 0.000 1 272 26 26 ILE CA C 64.448 0.027 1 273 26 26 ILE CB C 38.856 0.033 1 274 26 26 ILE CG1 C 28.528 0.000 1 275 26 26 ILE CG2 C 18.627 0.038 1 276 26 26 ILE CD1 C 14.669 0.002 1 277 26 26 ILE N N 120.031 0.075 1 278 27 27 ALA H H 8.354 0.013 1 279 27 27 ALA HA H 3.868 0.010 1 280 27 27 ALA HB H 1.654 0.014 1 281 27 27 ALA C C 179.163 0.000 1 282 27 27 ALA CA C 55.721 0.009 1 283 27 27 ALA CB C 18.654 0.083 1 284 27 27 ALA N N 118.951 0.060 1 285 28 28 ARG H H 9.088 0.017 1 286 28 28 ARG HA H 2.883 0.010 1 287 28 28 ARG HB3 H 1.517 0.007 1 288 28 28 ARG HD3 H 3.098 0.004 1 289 28 28 ARG C C 178.990 0.009 1 290 28 28 ARG CA C 59.683 0.019 1 291 28 28 ARG CB C 29.759 0.042 1 292 28 28 ARG CG C 27.176 0.000 1 293 28 28 ARG CD C 42.879 0.030 1 294 28 28 ARG N N 119.392 0.066 1 295 29 29 GLY H H 7.860 0.006 1 296 29 29 GLY HA2 H 3.823 0.008 2 297 29 29 GLY HA3 H 3.998 0.002 2 298 29 29 GLY C C 174.575 0.000 1 299 29 29 GLY CA C 47.534 0.000 1 300 29 29 GLY N N 107.321 0.062 1 301 30 30 VAL H H 7.933 0.012 1 302 30 30 VAL HA H 4.413 0.010 1 303 30 30 VAL HB H 1.809 0.013 1 304 30 30 VAL HG1 H 0.912 0.010 2 305 30 30 VAL HG2 H 1.001 0.010 2 306 30 30 VAL C C 178.761 0.000 1 307 30 30 VAL CA C 64.731 0.000 1 308 30 30 VAL CB C 33.630 0.000 1 309 30 30 VAL CG2 C 21.338 0.000 1 310 30 30 VAL N N 118.940 0.067 1 311 31 31 LEU H H 8.954 0.016 1 312 31 31 LEU HA H 4.248 0.035 1 313 31 31 LEU HB2 H 1.384 0.000 2 314 31 31 LEU HB3 H 1.288 0.023 2 315 31 31 LEU C C 177.912 0.000 1 316 31 31 LEU CA C 57.673 0.043 1 317 31 31 LEU CB C 42.929 0.028 1 318 31 31 LEU CG C 25.850 0.000 1 319 31 31 LEU CD1 C 23.157 0.000 1 320 31 31 LEU N N 116.349 0.071 1 321 32 32 VAL H H 8.080 0.010 1 322 32 32 VAL HA H 4.720 0.011 1 323 32 32 VAL HB H 2.074 0.008 1 324 32 32 VAL HG1 H 0.825 0.005 2 325 32 32 VAL HG2 H 0.442 0.023 2 326 32 32 VAL C C 179.111 0.000 1 327 32 32 VAL CA C 63.055 0.041 1 328 32 32 VAL CB C 31.073 0.000 1 329 32 32 VAL CG1 C 22.000 0.021 2 330 32 32 VAL CG2 C 20.690 0.000 2 331 32 32 VAL N N 118.510 0.086 1 332 33 33 ASP H H 7.613 0.013 1 333 33 33 ASP HA H 4.613 0.010 1 334 33 33 ASP HB2 H 3.293 0.117 2 335 33 33 ASP HB3 H 2.795 0.011 2 336 33 33 ASP C C 177.764 0.000 1 337 33 33 ASP CA C 55.637 0.081 1 338 33 33 ASP CB C 40.848 0.024 1 339 33 33 ASP N N 116.694 0.052 1 340 34 34 GLY H H 6.880 0.007 1 341 34 34 GLY HA2 H 3.832 0.002 2 342 34 34 GLY HA3 H 3.878 0.014 2 343 34 34 GLY C C 175.030 0.000 1 344 34 34 GLY CA C 46.631 0.000 1 345 34 34 GLY N N 106.614 0.084 1 346 35 35 LYS H H 8.560 0.009 1 347 35 35 LYS HA H 4.427 0.012 1 348 35 35 LYS C C 174.857 0.000 1 349 35 35 LYS CA C 54.801 0.000 1 350 35 35 LYS CB C 32.034 0.000 1 351 35 35 LYS N N 121.892 0.055 1 352 36 36 PRO HA H 3.958 0.006 1 353 36 36 PRO HB3 H 1.958 0.000 1 354 36 36 PRO C C 178.529 0.000 1 355 36 36 PRO CA C 62.178 0.000 1 356 36 36 PRO CB C 32.019 0.000 1 357 36 36 PRO CG C 27.775 0.000 1 358 36 36 PRO CD C 49.768 0.000 1 359 37 37 GLN H H 8.310 0.006 1 360 37 37 GLN HA H 3.864 0.000 1 361 37 37 GLN HB2 H 1.959 0.009 2 362 37 37 GLN HB3 H 2.275 0.004 2 363 37 37 GLN HG2 H 2.705 0.004 1 364 37 37 GLN C C 177.516 0.000 1 365 37 37 GLN CA C 60.197 0.000 1 366 37 37 GLN CB C 29.527 0.000 1 367 37 37 GLN CG C 35.902 0.000 1 368 37 37 GLN N N 123.524 0.083 1 369 38 38 ALA H H 8.922 0.015 1 370 38 38 ALA HA H 4.119 0.111 1 371 38 38 ALA HB H 1.640 0.141 1 372 38 38 ALA C C 179.568 0.000 1 373 38 38 ALA CA C 55.267 0.000 1 374 38 38 ALA CB C 18.387 0.000 1 375 38 38 ALA N N 118.773 0.074 1 376 39 39 THR H H 7.332 0.008 1 377 39 39 THR HA H 3.976 0.007 1 378 39 39 THR HB H 3.900 0.013 1 379 39 39 THR HG2 H 0.990 0.004 1 380 39 39 THR C C 176.748 0.000 1 381 39 39 THR CA C 65.025 0.003 1 382 39 39 THR CB C 68.744 0.073 1 383 39 39 THR CG2 C 21.539 0.000 1 384 39 39 THR N N 109.930 0.056 1 385 40 40 PHE H H 7.391 0.006 1 386 40 40 PHE HA H 4.294 0.005 1 387 40 40 PHE HB2 H 2.980 0.014 2 388 40 40 PHE HB3 H 2.991 0.001 2 389 40 40 PHE C C 176.820 0.000 1 390 40 40 PHE CA C 60.857 0.000 1 391 40 40 PHE CB C 39.860 0.000 1 392 40 40 PHE N N 120.806 0.058 1 393 41 41 ALA H H 7.626 0.007 1 394 41 41 ALA HA H 3.953 0.005 1 395 41 41 ALA HB H 1.444 0.008 1 396 41 41 ALA C C 179.278 0.000 1 397 41 41 ALA CA C 55.565 0.000 1 398 41 41 ALA CB C 17.608 0.000 1 399 41 41 ALA N N 121.213 0.060 1 400 42 42 THR H H 7.814 0.006 1 401 42 42 THR HA H 4.059 0.002 1 402 42 42 THR HB H 4.177 0.007 1 403 42 42 THR HG2 H 1.250 0.000 1 404 42 42 THR C C 177.548 0.000 1 405 42 42 THR CA C 65.311 0.010 1 406 42 42 THR CB C 68.773 0.033 1 407 42 42 THR CG2 C 21.843 0.000 1 408 42 42 THR N N 110.593 0.049 1 409 43 43 SER H H 8.146 0.013 1 410 43 43 SER HA H 4.222 0.005 1 411 43 43 SER HB2 H 3.891 0.016 2 412 43 43 SER HB3 H 3.948 0.003 2 413 43 43 SER C C 176.111 0.000 1 414 43 43 SER CA C 61.437 0.015 1 415 43 43 SER CB C 62.977 0.006 1 416 43 43 SER N N 116.662 0.060 1 417 44 44 LEU H H 7.681 0.007 1 418 44 44 LEU HA H 4.526 0.005 1 419 44 44 LEU HB2 H 1.519 0.006 2 420 44 44 LEU HB3 H 1.822 0.003 2 421 44 44 LEU HD1 H 0.864 0.000 1 422 44 44 LEU C C 177.430 0.000 1 423 44 44 LEU CA C 54.566 0.002 1 424 44 44 LEU CB C 42.571 0.000 1 425 44 44 LEU CG C 26.052 0.000 1 426 44 44 LEU CD1 C 22.150 0.000 1 427 44 44 LEU N N 118.048 0.059 1 428 45 45 GLY H H 7.618 0.006 1 429 45 45 GLY HA2 H 3.952 0.007 2 430 45 45 GLY HA3 H 3.919 0.020 2 431 45 45 GLY C C 174.734 0.000 1 432 45 45 GLY CA C 46.716 0.000 1 433 45 45 GLY N N 109.353 0.065 1 434 46 46 LEU H H 7.896 0.000 1 435 46 46 LEU HA H 4.777 0.009 1 436 46 46 LEU HB2 H 1.440 0.050 2 437 46 46 LEU HB3 H 1.637 0.005 2 438 46 46 LEU HG H 1.500 0.001 1 439 46 46 LEU HD1 H 0.732 0.003 2 440 46 46 LEU HD2 H 0.832 0.013 2 441 46 46 LEU C C 176.774 0.000 1 442 46 46 LEU CA C 52.641 0.024 1 443 46 46 LEU CB C 46.196 0.000 1 444 46 46 LEU CG C 26.636 0.176 1 445 46 46 LEU CD1 C 22.632 0.000 1 446 46 46 LEU N N 119.470 0.068 1 447 47 47 THR H H 7.944 0.015 1 448 47 47 THR HA H 4.405 0.010 1 449 47 47 THR HB H 4.676 0.016 1 450 47 47 THR HG2 H 1.363 0.012 1 451 47 47 THR C C 176.077 0.000 1 452 47 47 THR CA C 60.596 0.006 1 453 47 47 THR CB C 70.809 0.010 1 454 47 47 THR CG2 C 21.962 0.003 1 455 47 47 THR N N 108.978 0.064 1 456 48 48 ARG H H 8.996 0.011 1 457 48 48 ARG HA H 3.891 0.010 1 458 48 48 ARG HB2 H 1.850 0.033 2 459 48 48 ARG HB3 H 1.879 0.020 2 460 48 48 ARG HG2 H 1.611 0.019 1 461 48 48 ARG HD2 H 3.232 0.030 2 462 48 48 ARG HD3 H 3.184 0.022 2 463 48 48 ARG HE H 7.108 0.008 1 464 48 48 ARG C C 180.372 0.000 1 465 48 48 ARG CA C 58.985 0.053 1 466 48 48 ARG CB C 29.174 0.087 1 467 48 48 ARG CG C 27.447 0.000 1 468 48 48 ARG CD C 42.922 0.046 1 469 48 48 ARG N N 120.243 0.036 1 470 48 48 ARG NE N 131.033 0.022 1 471 49 49 GLY H H 8.751 0.017 1 472 49 49 GLY HA3 H 3.879 0.006 1 473 49 49 GLY C C 175.765 0.000 1 474 49 49 GLY CA C 46.819 0.000 1 475 49 49 GLY N N 107.430 0.067 1 476 50 50 ALA H H 7.938 0.014 1 477 50 50 ALA HA H 4.172 0.003 1 478 50 50 ALA HB H 1.531 0.004 1 479 50 50 ALA C C 181.707 0.000 1 480 50 50 ALA CA C 55.017 0.011 1 481 50 50 ALA CB C 18.738 0.003 1 482 50 50 ALA N N 125.582 0.066 1 483 51 51 VAL H H 7.734 0.007 1 484 51 51 VAL HA H 3.620 0.009 1 485 51 51 VAL HB H 2.274 0.010 1 486 51 51 VAL HG1 H 1.041 0.034 2 487 51 51 VAL HG2 H 0.997 0.016 2 488 51 51 VAL C C 177.108 0.000 1 489 51 51 VAL CA C 66.892 0.042 1 490 51 51 VAL CB C 31.718 0.038 1 491 51 51 VAL CG1 C 20.970 0.000 2 492 51 51 VAL CG2 C 23.278 0.000 2 493 51 51 VAL N N 119.211 0.062 1 494 52 52 SER H H 8.332 0.008 1 495 52 52 SER HA H 4.746 0.031 1 496 52 52 SER HB2 H 4.016 0.005 2 497 52 52 SER HB3 H 4.134 0.023 2 498 52 52 SER C C 177.897 0.000 1 499 52 52 SER CA C 61.634 0.028 1 500 52 52 SER CB C 62.742 0.001 1 501 52 52 SER N N 114.038 0.077 1 502 53 53 GLN H H 8.252 0.015 1 503 53 53 GLN HA H 4.151 0.006 1 504 53 53 GLN HB2 H 2.189 0.016 2 505 53 53 GLN HB3 H 2.151 0.008 2 506 53 53 GLN HG2 H 2.419 0.009 2 507 53 53 GLN HG3 H 2.534 0.014 2 508 53 53 GLN HE21 H 6.836 0.012 2 509 53 53 GLN HE22 H 7.431 0.015 2 510 53 53 GLN C C 178.192 0.000 1 511 53 53 GLN CA C 59.063 0.000 1 512 53 53 GLN CB C 28.626 0.000 1 513 53 53 GLN CD C 180.207 0.012 1 514 53 53 GLN N N 120.041 0.066 1 515 53 53 GLN NE2 N 110.926 0.027 1 516 54 54 ALA H H 7.500 0.005 1 517 54 54 ALA HA H 4.183 0.006 1 518 54 54 ALA HB H 1.682 0.004 1 519 54 54 ALA C C 178.468 0.000 1 520 54 54 ALA CA C 55.332 0.031 1 521 54 54 ALA CB C 18.813 0.019 1 522 54 54 ALA N N 122.713 0.104 1 523 55 55 VAL H H 7.698 0.012 1 524 55 55 VAL HA H 3.362 0.023 1 525 55 55 VAL HB H 2.177 0.011 1 526 55 55 VAL HG1 H 1.010 0.005 2 527 55 55 VAL HG2 H 0.914 0.005 2 528 55 55 VAL C C 178.316 0.000 1 529 55 55 VAL CA C 67.054 0.028 1 530 55 55 VAL CB C 31.981 0.029 1 531 55 55 VAL CG1 C 21.178 0.000 2 532 55 55 VAL CG2 C 23.561 0.000 2 533 55 55 VAL N N 114.730 0.073 1 534 56 56 HIS H H 8.650 0.015 1 535 56 56 HIS HA H 4.370 0.006 1 536 56 56 HIS HB2 H 3.260 0.033 2 537 56 56 HIS HB3 H 3.295 0.046 2 538 56 56 HIS HD2 H 7.536 0.002 1 539 56 56 HIS HE1 H 6.824 0.006 1 540 56 56 HIS C C 177.329 0.000 1 541 56 56 HIS CA C 60.070 0.103 1 542 56 56 HIS CB C 30.255 0.044 1 543 56 56 HIS CE1 C 132.329 0.029 1 544 56 56 HIS N N 116.917 0.123 1 545 57 57 ARG H H 8.225 0.018 1 546 57 57 ARG HA H 4.078 0.004 1 547 57 57 ARG HB2 H 1.933 0.001 2 548 57 57 ARG HB3 H 2.079 0.003 2 549 57 57 ARG HG2 H 1.259 0.000 1 550 57 57 ARG HD2 H 3.253 0.036 2 551 57 57 ARG HD3 H 3.197 0.000 2 552 57 57 ARG C C 178.929 0.000 1 553 57 57 ARG CA C 58.637 0.014 1 554 57 57 ARG CB C 29.687 0.022 1 555 57 57 ARG CG C 27.168 0.000 1 556 57 57 ARG CD C 42.976 0.025 1 557 57 57 ARG N N 118.260 0.185 1 558 58 58 VAL H H 7.128 0.008 1 559 58 58 VAL HA H 3.538 0.011 1 560 58 58 VAL HB H 1.934 0.001 1 561 58 58 VAL HG1 H 0.763 0.007 2 562 58 58 VAL HG2 H 0.635 0.005 2 563 58 58 VAL C C 176.722 0.000 1 564 58 58 VAL CA C 66.243 0.000 1 565 58 58 VAL CB C 31.465 0.000 1 566 58 58 VAL CG1 C 22.465 0.000 2 567 58 58 VAL CG2 C 21.883 0.000 2 568 58 58 VAL N N 117.163 0.098 1 569 59 59 TRP H H 8.797 0.009 1 570 59 59 TRP HA H 3.954 0.007 1 571 59 59 TRP HB2 H 2.060 0.006 2 572 59 59 TRP HB3 H 2.171 0.003 2 573 59 59 TRP HD1 H 7.113 0.002 1 574 59 59 TRP HE1 H 9.982 0.005 1 575 59 59 TRP HE3 H 7.224 0.007 1 576 59 59 TRP HZ2 H 7.605 0.003 1 577 59 59 TRP HZ3 H 6.760 0.003 1 578 59 59 TRP HH2 H 7.302 0.024 1 579 59 59 TRP C C 177.457 0.000 1 580 59 59 TRP CA C 60.679 0.019 1 581 59 59 TRP CB C 29.656 0.019 1 582 59 59 TRP CE3 C 119.171 0.000 1 583 59 59 TRP CZ2 C 115.109 0.048 1 584 59 59 TRP CZ3 C 122.164 0.020 1 585 59 59 TRP CH2 C 124.884 0.031 1 586 59 59 TRP N N 120.849 0.073 1 587 59 59 TRP NE1 N 129.020 0.023 1 588 60 60 ALA H H 8.749 0.014 1 589 60 60 ALA HA H 3.970 0.005 1 590 60 60 ALA HB H 1.311 0.002 1 591 60 60 ALA C C 179.731 0.000 1 592 60 60 ALA CA C 54.737 0.000 1 593 60 60 ALA CB C 17.710 0.000 1 594 60 60 ALA N N 118.603 0.185 1 595 61 61 ALA H H 7.050 0.008 1 596 61 61 ALA HA H 4.132 0.003 1 597 61 61 ALA HB H 1.538 0.003 1 598 61 61 ALA C C 180.088 0.000 1 599 61 61 ALA CA C 54.529 0.000 1 600 61 61 ALA CB C 18.723 0.000 1 601 61 61 ALA N N 119.304 0.196 1 602 62 62 PHE H H 7.807 0.006 1 603 62 62 PHE HA H 3.960 0.013 1 604 62 62 PHE HB2 H 2.681 0.010 2 605 62 62 PHE HB3 H 2.879 0.010 2 606 62 62 PHE HD1 H 6.440 0.004 1 607 62 62 PHE HD2 H 6.440 0.004 1 608 62 62 PHE HE1 H 7.103 0.007 1 609 62 62 PHE HE2 H 7.103 0.007 1 610 62 62 PHE C C 177.509 0.000 1 611 62 62 PHE CA C 60.670 0.010 1 612 62 62 PHE CB C 38.188 0.044 1 613 62 62 PHE CD1 C 131.757 0.005 1 614 62 62 PHE CD2 C 131.757 0.005 1 615 62 62 PHE CE1 C 131.468 0.000 1 616 62 62 PHE CE2 C 131.468 0.000 1 617 62 62 PHE N N 118.517 0.039 1 618 63 63 GLU H H 8.234 0.011 1 619 63 63 GLU HA H 3.377 0.006 1 620 63 63 GLU HB2 H 1.732 0.001 2 621 63 63 GLU HB3 H 1.802 0.009 2 622 63 63 GLU HG3 H 2.409 0.000 1 623 63 63 GLU C C 178.961 0.000 1 624 63 63 GLU CA C 59.246 0.037 1 625 63 63 GLU CB C 29.607 0.000 1 626 63 63 GLU CG C 36.656 0.000 1 627 63 63 GLU N N 119.957 0.083 1 628 64 64 ASP H H 7.908 0.010 1 629 64 64 ASP HA H 4.335 0.004 1 630 64 64 ASP HB2 H 2.610 0.024 2 631 64 64 ASP HB3 H 2.652 0.003 2 632 64 64 ASP C C 177.702 0.000 1 633 64 64 ASP CA C 56.116 0.029 1 634 64 64 ASP CB C 40.725 0.048 1 635 64 64 ASP N N 117.696 0.075 1 636 65 65 LYS H H 7.225 0.008 1 637 65 65 LYS HA H 4.117 0.005 1 638 65 65 LYS HB2 H 1.638 0.004 2 639 65 65 LYS HB3 H 1.768 0.003 2 640 65 65 LYS HG2 H 1.379 0.007 1 641 65 65 LYS HD3 H 1.627 0.000 1 642 65 65 LYS HE2 H 2.984 0.003 1 643 65 65 LYS C C 176.645 0.000 1 644 65 65 LYS CA C 56.732 0.005 1 645 65 65 LYS CB C 32.724 0.015 1 646 65 65 LYS CG C 25.002 0.000 1 647 65 65 LYS CD C 29.068 0.000 1 648 65 65 LYS CE C 42.285 0.000 1 649 65 65 LYS N N 117.395 0.039 1 650 66 66 ASN H H 7.477 0.006 1 651 66 66 ASN HA H 4.540 0.009 1 652 66 66 ASN HB2 H 2.008 0.007 2 653 66 66 ASN HB3 H 2.425 0.011 2 654 66 66 ASN HD21 H 7.087 0.009 2 655 66 66 ASN HD22 H 6.514 0.009 2 656 66 66 ASN C C 174.188 0.000 1 657 66 66 ASN CA C 52.841 0.062 1 658 66 66 ASN CB C 39.243 0.005 1 659 66 66 ASN N N 118.214 0.080 1 660 66 66 ASN ND2 N 114.415 0.208 1 661 67 67 LEU H H 7.699 0.016 1 662 67 67 LEU HA H 4.458 0.005 1 663 67 67 LEU C C 174.817 0.000 1 664 67 67 LEU CA C 52.742 0.000 1 665 67 67 LEU CB C 42.178 0.000 1 666 67 67 LEU N N 123.332 0.054 1 667 68 68 PRO HA H 4.345 0.000 1 668 68 68 PRO HB2 H 1.454 0.009 2 669 68 68 PRO HB3 H 2.116 0.000 2 670 68 68 PRO C C 175.972 0.000 1 671 68 68 PRO CA C 62.069 0.000 1 672 68 68 PRO CB C 31.431 0.000 1 673 68 68 PRO CG C 27.102 0.000 1 674 68 68 PRO CD C 50.369 0.000 1 675 69 69 GLU H H 8.413 0.012 1 676 69 69 GLU HA H 4.109 0.001 1 677 69 69 GLU HB2 H 1.993 0.028 2 678 69 69 GLU HB3 H 2.017 0.026 2 679 69 69 GLU HG3 H 2.338 0.029 1 680 69 69 GLU C C 177.852 0.000 1 681 69 69 GLU CA C 57.949 0.001 1 682 69 69 GLU CB C 29.571 0.029 1 683 69 69 GLU CG C 36.040 0.000 1 684 69 69 GLU N N 121.660 0.059 1 685 70 70 GLY H H 8.937 0.017 1 686 70 70 GLY HA2 H 3.928 0.000 2 687 70 70 GLY HA3 H 3.772 0.011 2 688 70 70 GLY C C 174.742 0.000 1 689 70 70 GLY CA C 45.247 0.000 1 690 70 70 GLY N N 111.989 0.059 1 691 71 71 TYR H H 7.984 0.006 1 692 71 71 TYR HA H 5.015 0.006 1 693 71 71 TYR HB2 H 3.026 0.015 2 694 71 71 TYR HB3 H 2.464 0.005 2 695 71 71 TYR HD1 H 7.284 0.005 1 696 71 71 TYR HD2 H 7.284 0.005 1 697 71 71 TYR HE1 H 7.154 0.003 1 698 71 71 TYR HE2 H 7.154 0.003 1 699 71 71 TYR C C 174.525 0.000 1 700 71 71 TYR CA C 56.804 0.000 1 701 71 71 TYR CB C 40.394 0.043 1 702 71 71 TYR CD1 C 131.602 0.041 1 703 71 71 TYR CD2 C 131.602 0.041 1 704 71 71 TYR CE1 C 119.946 0.000 1 705 71 71 TYR CE2 C 119.946 0.000 1 706 71 71 TYR N N 121.192 0.054 1 707 72 72 ALA H H 9.250 0.006 1 708 72 72 ALA HA H 4.613 0.007 1 709 72 72 ALA HB H 1.170 0.029 1 710 72 72 ALA C C 174.941 0.000 1 711 72 72 ALA CA C 50.836 0.000 1 712 72 72 ALA CB C 22.822 0.000 1 713 72 72 ALA N N 121.768 0.066 1 714 73 73 ARG H H 8.624 0.015 1 715 73 73 ARG HA H 5.001 0.002 1 716 73 73 ARG HB2 H 1.566 0.014 2 717 73 73 ARG HB3 H 1.722 0.031 2 718 73 73 ARG HD3 H 3.531 0.000 1 719 73 73 ARG C C 175.963 0.000 1 720 73 73 ARG CA C 55.113 0.020 1 721 73 73 ARG CB C 30.841 0.000 1 722 73 73 ARG CG C 27.881 0.000 1 723 73 73 ARG CD C 42.694 0.000 1 724 73 73 ARG N N 121.617 0.068 1 725 74 74 VAL H H 9.188 0.009 1 726 74 74 VAL HA H 4.611 0.012 1 727 74 74 VAL HB H 1.924 0.007 1 728 74 74 VAL HG1 H 0.876 0.009 2 729 74 74 VAL HG2 H 0.782 0.000 2 730 74 74 VAL C C 173.729 0.000 1 731 74 74 VAL CA C 59.703 0.016 1 732 74 74 VAL CB C 35.091 0.001 1 733 74 74 VAL CG2 C 20.768 0.000 1 734 74 74 VAL N N 125.491 0.070 1 735 75 75 THR H H 8.268 0.019 1 736 75 75 THR HA H 5.526 0.012 1 737 75 75 THR HB H 3.897 0.010 1 738 75 75 THR HG2 H 1.120 0.010 1 739 75 75 THR C C 173.549 0.000 1 740 75 75 THR CA C 60.855 0.019 1 741 75 75 THR CB C 70.574 0.000 1 742 75 75 THR CG2 C 20.674 0.007 1 743 75 75 THR N N 121.573 0.000 1 744 76 76 ALA H H 9.083 0.009 1 745 76 76 ALA HA H 4.885 0.007 1 746 76 76 ALA HB H 1.112 0.033 1 747 76 76 ALA C C 174.980 0.000 1 748 76 76 ALA CA C 50.702 0.010 1 749 76 76 ALA CB C 23.286 0.014 1 750 76 76 ALA N N 128.305 0.070 1 751 77 77 VAL H H 8.706 0.006 1 752 77 77 VAL HA H 4.670 0.011 1 753 77 77 VAL HB H 2.035 0.008 1 754 77 77 VAL HG1 H 0.886 0.008 1 755 77 77 VAL C C 175.596 0.000 1 756 77 77 VAL CA C 62.388 0.025 1 757 77 77 VAL CB C 31.814 0.033 1 758 77 77 VAL CG2 C 21.763 0.000 1 759 77 77 VAL N N 122.809 0.062 1 760 78 78 LEU H H 8.760 0.008 1 761 78 78 LEU HA H 5.014 0.009 1 762 78 78 LEU C C 173.594 0.000 1 763 78 78 LEU CA C 50.798 0.012 1 764 78 78 LEU CB C 46.802 0.000 1 765 78 78 LEU N N 125.313 0.061 1 766 79 79 PRO HA H 4.193 0.000 1 767 79 79 PRO HB3 H 3.240 0.008 1 768 79 79 PRO CA C 60.509 0.000 1 769 79 79 PRO CB C 29.579 0.000 1 770 79 79 PRO CG C 33.375 0.000 1 771 80 80 GLU H H 8.715 0.026 1 772 80 80 GLU HA H 3.685 0.011 1 773 80 80 GLU HB3 H 1.878 0.000 1 774 80 80 GLU CA C 60.260 0.000 1 775 80 80 GLU CB C 35.906 0.000 1 776 80 80 GLU CG C 29.434 0.000 1 777 80 80 GLU N N 118.476 0.106 1 778 81 81 HIS H H 8.500 0.007 1 779 81 81 HIS HA H 4.336 0.019 1 780 81 81 HIS HB2 H 2.936 0.012 2 781 81 81 HIS HB3 H 3.090 0.026 2 782 81 81 HIS HD2 H 7.873 0.005 1 783 81 81 HIS HE1 H 7.040 0.018 1 784 81 81 HIS C C 177.722 0.000 1 785 81 81 HIS CA C 59.310 0.000 1 786 81 81 HIS CB C 28.717 0.000 1 787 81 81 HIS CE1 C 131.650 0.000 1 788 81 81 HIS N N 114.843 0.073 1 789 82 82 GLN H H 6.519 0.019 1 790 82 82 GLN HA H 3.655 0.007 1 791 82 82 GLN HE21 H 6.842 0.007 2 792 82 82 GLN HE22 H 7.506 0.003 2 793 82 82 GLN C C 177.507 0.000 1 794 82 82 GLN CA C 57.367 0.013 1 795 82 82 GLN CB C 28.575 0.000 1 796 82 82 GLN CG C 33.458 0.000 1 797 82 82 GLN N N 118.527 0.052 1 798 82 82 GLN NE2 N 111.832 0.043 1 799 83 83 ALA H H 7.977 0.006 1 800 83 83 ALA HA H 3.713 0.020 1 801 83 83 ALA HB H 1.227 0.012 1 802 83 83 ALA C C 178.645 0.000 1 803 83 83 ALA CA C 55.558 0.054 1 804 83 83 ALA CB C 17.583 0.038 1 805 83 83 ALA N N 123.185 0.048 1 806 84 84 TYR H H 7.849 0.011 1 807 84 84 TYR HA H 4.029 0.004 1 808 84 84 TYR HB2 H 3.071 0.008 2 809 84 84 TYR HB3 H 3.011 0.027 2 810 84 84 TYR HD1 H 7.059 0.004 1 811 84 84 TYR HD2 H 7.059 0.004 1 812 84 84 TYR HE1 H 6.784 0.010 1 813 84 84 TYR HE2 H 6.784 0.010 1 814 84 84 TYR C C 178.113 0.000 1 815 84 84 TYR CA C 61.010 0.019 1 816 84 84 TYR CB C 38.062 0.182 1 817 84 84 TYR CD1 C 133.204 0.060 1 818 84 84 TYR CD2 C 133.204 0.060 1 819 84 84 TYR CE1 C 118.016 0.015 1 820 84 84 TYR CE2 C 118.016 0.015 1 821 84 84 TYR N N 115.407 0.147 1 822 85 85 ILE H H 6.802 0.010 1 823 85 85 ILE HA H 3.236 0.008 1 824 85 85 ILE HB H 1.696 0.019 1 825 85 85 ILE HG2 H -0.087 0.003 1 826 85 85 ILE HD1 H 0.762 0.012 1 827 85 85 ILE C C 176.924 0.000 1 828 85 85 ILE CA C 64.367 0.051 1 829 85 85 ILE CB C 37.553 0.000 1 830 85 85 ILE CG1 C 28.351 0.000 1 831 85 85 ILE CG2 C 15.902 0.004 1 832 85 85 ILE CD1 C 12.760 0.000 1 833 85 85 ILE N N 120.278 0.076 1 834 86 86 VAL H H 7.635 0.009 1 835 86 86 VAL HA H 3.243 0.006 1 836 86 86 VAL HB H 2.081 0.004 1 837 86 86 VAL HG1 H 0.995 0.015 2 838 86 86 VAL HG2 H 1.661 1.987 2 839 86 86 VAL C C 177.626 0.000 1 840 86 86 VAL CA C 66.865 0.005 1 841 86 86 VAL CB C 31.048 0.000 1 842 86 86 VAL CG1 C 22.613 0.000 2 843 86 86 VAL CG2 C 24.889 0.000 2 844 86 86 VAL N N 118.528 0.055 1 845 87 87 ARG H H 7.851 0.012 1 846 87 87 ARG HA H 4.066 0.006 1 847 87 87 ARG HB3 H 1.859 0.000 1 848 87 87 ARG C C 179.988 0.000 1 849 87 87 ARG CA C 59.595 0.034 1 850 87 87 ARG CB C 29.867 0.033 1 851 87 87 ARG CG C 28.114 0.000 1 852 87 87 ARG CD C 43.450 0.000 1 853 87 87 ARG N N 117.129 0.079 1 854 88 88 LYS H H 7.546 0.010 1 855 88 88 LYS HA H 4.124 0.006 1 856 88 88 LYS HB3 H 1.745 0.000 1 857 88 88 LYS C C 178.845 0.000 1 858 88 88 LYS CA C 59.360 0.000 1 859 88 88 LYS CB C 31.488 0.042 1 860 88 88 LYS CG C 24.677 0.000 1 861 88 88 LYS CD C 29.023 0.000 1 862 88 88 LYS CE C 42.184 0.000 1 863 88 88 LYS N N 122.799 0.083 1 864 89 89 TRP H H 8.882 0.007 1 865 89 89 TRP HA H 4.749 0.007 1 866 89 89 TRP HB3 H 1.985 0.000 1 867 89 89 TRP HD1 H 7.133 0.000 1 868 89 89 TRP HE1 H 9.853 0.006 1 869 89 89 TRP HE3 H 6.503 0.004 1 870 89 89 TRP HZ2 H 7.468 0.005 1 871 89 89 TRP HZ3 H 6.875 0.000 1 872 89 89 TRP HH2 H 6.859 0.006 1 873 89 89 TRP C C 181.112 0.000 1 874 89 89 TRP CA C 57.636 0.010 1 875 89 89 TRP CB C 29.356 0.191 1 876 89 89 TRP CE3 C 120.777 0.029 1 877 89 89 TRP CZ2 C 114.238 0.003 1 878 89 89 TRP CZ3 C 119.052 0.000 1 879 89 89 TRP CH2 C 125.261 0.017 1 880 89 89 TRP N N 121.555 0.074 1 881 89 89 TRP NE1 N 126.134 0.034 1 882 90 90 GLU H H 8.880 0.008 1 883 90 90 GLU HA H 4.123 0.005 1 884 90 90 GLU HB3 H 2.092 0.000 1 885 90 90 GLU C C 178.441 0.000 1 886 90 90 GLU CA C 59.744 0.038 1 887 90 90 GLU CB C 30.276 0.020 1 888 90 90 GLU CG C 36.907 0.000 1 889 90 90 GLU N N 121.537 0.075 1 890 91 91 ALA H H 7.857 0.005 1 891 91 91 ALA HA H 4.213 0.004 1 892 91 91 ALA HB H 1.627 0.001 1 893 91 91 ALA C C 181.174 0.000 1 894 91 91 ALA CA C 55.188 0.038 1 895 91 91 ALA CB C 18.103 0.017 1 896 91 91 ALA N N 122.591 0.073 1 897 92 92 ASP H H 8.794 0.015 1 898 92 92 ASP HA H 4.479 0.002 1 899 92 92 ASP HB2 H 2.753 0.000 2 900 92 92 ASP HB3 H 2.942 0.000 2 901 92 92 ASP C C 178.802 0.000 1 902 92 92 ASP CA C 57.015 0.000 1 903 92 92 ASP CB C 40.519 0.000 1 904 92 92 ASP N N 119.693 0.048 1 905 93 93 ALA H H 8.023 0.008 1 906 93 93 ALA HA H 4.353 0.007 1 907 93 93 ALA HB H 1.789 0.016 1 908 93 93 ALA C C 179.753 0.000 1 909 93 93 ALA CA C 54.189 0.023 1 910 93 93 ALA CB C 18.325 0.041 1 911 93 93 ALA N N 121.625 0.054 1 912 94 94 LYS H H 7.932 0.007 1 913 94 94 LYS HA H 4.164 0.002 1 914 94 94 LYS HB2 H 1.961 0.008 2 915 94 94 LYS HB3 H 2.013 0.000 2 916 94 94 LYS HG2 H 1.756 0.033 1 917 94 94 LYS HD3 H 1.520 0.004 1 918 94 94 LYS C C 178.928 0.000 1 919 94 94 LYS CA C 58.345 0.008 1 920 94 94 LYS CB C 33.827 0.000 1 921 94 94 LYS CG C 25.150 0.000 1 922 94 94 LYS CD C 29.260 0.000 1 923 94 94 LYS CE C 42.089 0.000 1 924 94 94 LYS N N 118.983 0.054 1 925 95 95 LYS H H 7.787 0.006 1 926 95 95 LYS HA H 4.215 0.003 1 927 95 95 LYS HB2 H 1.743 0.007 2 928 95 95 LYS HB3 H 1.942 0.003 2 929 95 95 LYS HG2 H 1.495 0.024 2 930 95 95 LYS HG3 H 1.571 0.006 2 931 95 95 LYS HD3 H 1.711 0.020 1 932 95 95 LYS HE2 H 3.007 0.010 1 933 95 95 LYS C C 178.220 0.000 1 934 95 95 LYS CA C 57.768 0.022 1 935 95 95 LYS CB C 32.717 0.036 1 936 95 95 LYS CG C 24.820 0.000 1 937 95 95 LYS CD C 29.034 0.000 1 938 95 95 LYS CE C 42.081 0.000 1 939 95 95 LYS N N 119.525 0.059 1 940 96 96 LYS H H 7.916 0.007 1 941 96 96 LYS HA H 4.224 0.002 1 942 96 96 LYS HB2 H 1.917 0.007 2 943 96 96 LYS HB3 H 1.968 0.006 2 944 96 96 LYS HD3 H 1.549 0.002 1 945 96 96 LYS C C 177.628 0.000 1 946 96 96 LYS CA C 57.390 0.025 1 947 96 96 LYS CB C 32.489 0.000 1 948 96 96 LYS CG C 24.868 0.000 1 949 96 96 LYS CD C 28.918 0.000 1 950 96 96 LYS CE C 38.784 0.000 1 951 96 96 LYS N N 119.966 0.063 1 952 97 97 GLN H H 7.999 0.007 1 953 97 97 GLN HA H 4.257 0.031 1 954 97 97 GLN HB2 H 1.997 0.044 2 955 97 97 GLN HB3 H 2.118 0.017 2 956 97 97 GLN HG2 H 2.326 0.026 2 957 97 97 GLN HG3 H 2.383 0.015 2 958 97 97 GLN HE21 H 7.074 0.007 2 959 97 97 GLN HE22 H 6.635 0.005 2 960 97 97 GLN C C 176.693 0.000 1 961 97 97 GLN CA C 56.432 0.000 1 962 97 97 GLN CB C 29.171 0.000 1 963 97 97 GLN CG C 33.752 0.000 1 964 97 97 GLN CD C 179.980 0.009 1 965 97 97 GLN N N 119.271 0.075 1 966 97 97 GLN NE2 N 110.666 0.215 1 967 98 98 GLU H H 8.139 0.007 1 968 98 98 GLU HA H 4.314 0.008 1 969 98 98 GLU HB2 H 2.068 0.021 2 970 98 98 GLU HB3 H 2.092 0.033 2 971 98 98 GLU HG2 H 2.389 0.012 2 972 98 98 GLU HG3 H 2.291 0.009 2 973 98 98 GLU C C 176.800 0.000 1 974 98 98 GLU CA C 56.900 0.000 1 975 98 98 GLU CB C 30.321 0.035 1 976 98 98 GLU CG C 36.208 0.000 1 977 98 98 GLU N N 120.658 0.069 1 978 99 99 THR H H 8.031 0.008 1 979 99 99 THR HA H 4.313 0.004 1 980 99 99 THR HB H 4.229 0.001 1 981 99 99 THR HG2 H 1.237 0.004 1 982 99 99 THR C C 174.462 0.000 1 983 99 99 THR CA C 62.130 0.024 1 984 99 99 THR CB C 69.752 0.003 1 985 99 99 THR CG2 C 21.526 0.000 1 986 99 99 THR N N 114.689 0.056 1 987 100 100 LYS H H 8.218 0.012 1 988 100 100 LYS HA H 4.323 0.044 1 989 100 100 LYS HB2 H 1.848 0.040 2 990 100 100 LYS HB3 H 1.827 0.041 2 991 100 100 LYS HG2 H 1.454 0.006 1 992 100 100 LYS HD3 H 1.684 0.000 1 993 100 100 LYS HE2 H 2.999 0.000 1 994 100 100 LYS C C 175.579 0.000 1 995 100 100 LYS CA C 56.326 0.006 1 996 100 100 LYS CB C 32.765 0.000 1 997 100 100 LYS CG C 24.816 0.000 1 998 100 100 LYS CD C 29.025 0.000 1 999 100 100 LYS N N 124.627 0.054 1 1000 101 101 ARG H H 7.974 0.014 1 1001 101 101 ARG HA H 4.183 0.013 1 1002 101 101 ARG HB3 H 1.843 0.009 1 1003 101 101 ARG HG2 H 1.604 0.006 2 1004 101 101 ARG HG3 H 1.684 0.043 2 1005 101 101 ARG HD3 H 3.183 0.001 1 1006 101 101 ARG C C 181.091 0.000 1 1007 101 101 ARG CA C 57.355 0.000 1 1008 101 101 ARG CB C 31.681 0.000 1 1009 101 101 ARG N N 128.105 0.070 1 stop_ save_