data_4038 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Detailed NMR Analysis of the Heme-Protein Interactions in Component IV Glycera Dibranchiata Monomeric Hemoglobin-CO ; _BMRB_accession_number 4038 _BMRB_flat_file_name bmr4038.str _Entry_type original _Submission_date 1997-06-23 _Accession_date 1997-09-30 _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 Alam Steven L. . 2 Volkman Brian F. . 3 Markley John L. . 4 Satterlee James D. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 2 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 799 "13C chemical shifts" 581 "15N chemical shifts" 168 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2000-02-17 updated BMRB 'delete the outlier of 91 LYS CG of 0.00' 2000-02-17 updated BMRB 'redundant carbon chemical shifts removed' 1998-11-24 updated BMRB '34 PHE CA shift corrected (92.11 to 59.84)' 1998-06-13 updated BMRB 'format updated to version 2.1' stop_ loop_ _Related_BMRB_accession_number _Relationship 4096 ; Atomic coordinates and additional dynamic and kinetic data for GMH4CO ; stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Alam, S. L., Volkman, B. F., Markley, J. L., and Satterlee, J. D., "Detailed NMR Analysis of the Heme-Protein Interactions in Component IV Glycera dibranchiata Monomeric Hemoglobin-CO, J. Biomol. NMR 11, 119-133 (1998)" ; _Citation_title ; Detailed NMR Analysis of the Heme-Protein Interactions in Component IV Glycera dibranchiata Monomeric Hemoglobin-CO ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code 98344234 _PubMed_ID ? loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Alam Steven L. . 2 Volkman Brian F. . 3 Markley John L. . 4 Satterlee James D. . stop_ _Journal_abbreviation 'J. Biomol. NMR' _Journal_volume 11 _Journal_issue . _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 119 _Page_last 133 _Year 1998 _Details . loop_ _Keyword 'Glycera dibranchiata' heme NMR stop_ save_ ################################## # Molecular system description # ################################## save_GMH4CO _Saveframe_category molecular_system _Mol_system_name 'component IV glycera dibranchiata monomeric hemoglobin-CO' _Abbreviation_common GMH4CO _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label GMG4 $GMG4 Heme $entity_HEM CO $entity_CMO stop_ _System_molecular_weight 15642 _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details ; [U-15N,13C]-labeled protein reconsituted with nat. abund. heme, reduced and CO-liganded ; save_ ######################## # Monomeric polymers # ######################## save_GMG4 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'component IV globin of Glycera dibranchiata' _Abbreviation_common GMG4 _Molecular_mass 15021 _Mol_thiol_state . _Details '[NA 13C; 15N]-heme-b prosthetic' ############################## # Polymer residue sequence # ############################## _Residue_count 147 _Mol_residue_sequence ; GLSAAQRQVVASTWKDIAGS DNGAGVGKECFTKFLSAHHD MAAVFGFSGASDPGVADLGA KVLAQIGVAVSHLGDEGKMV AEMKAVGVRHKGYGNKHIKA EYFEPLGASLLSAMEHRIGG KMNAAAKDAWAAAYADISGA LISGLQS ; loop_ _Residue_seq_code _Residue_label 1 GLY 2 LEU 3 SER 4 ALA 5 ALA 6 GLN 7 ARG 8 GLN 9 VAL 10 VAL 11 ALA 12 SER 13 THR 14 TRP 15 LYS 16 ASP 17 ILE 18 ALA 19 GLY 20 SER 21 ASP 22 ASN 23 GLY 24 ALA 25 GLY 26 VAL 27 GLY 28 LYS 29 GLU 30 CYS 31 PHE 32 THR 33 LYS 34 PHE 35 LEU 36 SER 37 ALA 38 HIS 39 HIS 40 ASP 41 MET 42 ALA 43 ALA 44 VAL 45 PHE 46 GLY 47 PHE 48 SER 49 GLY 50 ALA 51 SER 52 ASP 53 PRO 54 GLY 55 VAL 56 ALA 57 ASP 58 LEU 59 GLY 60 ALA 61 LYS 62 VAL 63 LEU 64 ALA 65 GLN 66 ILE 67 GLY 68 VAL 69 ALA 70 VAL 71 SER 72 HIS 73 LEU 74 GLY 75 ASP 76 GLU 77 GLY 78 LYS 79 MET 80 VAL 81 ALA 82 GLU 83 MET 84 LYS 85 ALA 86 VAL 87 GLY 88 VAL 89 ARG 90 HIS 91 LYS 92 GLY 93 TYR 94 GLY 95 ASN 96 LYS 97 HIS 98 ILE 99 LYS 100 ALA 101 GLU 102 TYR 103 PHE 104 GLU 105 PRO 106 LEU 107 GLY 108 ALA 109 SER 110 LEU 111 LEU 112 SER 113 ALA 114 MET 115 GLU 116 HIS 117 ARG 118 ILE 119 GLY 120 GLY 121 LYS 122 MET 123 ASN 124 ALA 125 ALA 126 ALA 127 LYS 128 ASP 129 ALA 130 TRP 131 ALA 132 ALA 133 ALA 134 TYR 135 ALA 136 ASP 137 ILE 138 SER 139 GLY 140 ALA 141 LEU 142 ILE 143 SER 144 GLY 145 LEU 146 GLN 147 SER stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-08-12 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 1JF4 "Crystal Structure Of Component Iv Glycera Dibranchiata Monomeric Hemoglobin" 100.00 147 100.00 100.00 1.77e-98 PDB 1JL6 "Crystal Structure Of Cn-Ligated Component Iv Glycera Dibranchiata Monomeric Hemoglobin" 100.00 147 100.00 100.00 1.77e-98 PDB 1VRE "Solution Structure Of Component Iv Glycera Dibranchiata Monomeric Hemoglobin-Co" 100.00 147 100.00 100.00 1.77e-98 PDB 1VRF "Solution Structure Of Component Iv Glycera Dibranchiata Monomeric Hemoglobin-Co" 100.00 147 100.00 100.00 1.77e-98 GB AAA29162 "hemoglobin IV [Glycera dibranchiata]" 100.00 148 97.96 98.64 1.39e-95 GB AAB31684 "monomer hemoglobin component IV, GMH4 [Glycera dibranchiata]" 100.00 147 100.00 100.00 1.77e-98 SP P15447 "RecName: Full=Globin, monomeric component M-IV; AltName: Full=GMH4" 100.00 148 97.96 98.64 1.39e-95 stop_ save_ ############# # Ligands # ############# save_HEM _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'PROTOPORPHYRIN IX CONTAINING FE' _BMRB_code HEM _PDB_code HEM _Molecular_mass 616.487 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic yes _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons CHA CHA C . 0 . ? CHB CHB C . 0 . ? CHC CHC C . 0 . ? CHD CHD C . 0 . ? C1A C1A C . 0 . ? C2A C2A C . 0 . ? C3A C3A C . 0 . ? C4A C4A C . 0 . ? CMA CMA C . 0 . ? CAA CAA C . 0 . ? CBA CBA C . 0 . ? CGA CGA C . 0 . ? O1A O1A O . 0 . ? O2A O2A O . 0 . ? C1B C1B C . 0 . ? C2B C2B C . 0 . ? C3B C3B C . 0 . ? C4B C4B C . 0 . ? CMB CMB C . 0 . ? CAB CAB C . 0 . ? CBB CBB C . 0 . ? C1C C1C C . 0 . ? C2C C2C C . 0 . ? C3C C3C C . 0 . ? C4C C4C C . 0 . ? CMC CMC C . 0 . ? CAC CAC C . 0 . ? CBC CBC C . 0 . ? C1D C1D C . 0 . ? C2D C2D C . 0 . ? C3D C3D C . 0 . ? C4D C4D C . 0 . ? CMD CMD C . 0 . ? CAD CAD C . 0 . ? CBD CBD C . 0 . ? CGD CGD C . 0 . ? O1D O1D O . 0 . ? O2D O2D O . 0 . ? NA NA N . 0 . ? NB NB N . 0 . ? NC NC N . 0 . ? ND ND N . 0 . ? FE FE FE . 0 . ? HHB HHB H . 0 . ? HHC HHC H . 0 . ? HHD HHD H . 0 . ? HMA HMA H . 0 . ? HMAA HMAA H . 0 . ? HMAB HMAB H . 0 . ? HAA HAA H . 0 . ? HAAA HAAA H . 0 . ? HBA HBA H . 0 . ? HBAA HBAA H . 0 . ? HMB HMB H . 0 . ? HMBA HMBA H . 0 . ? HMBB HMBB H . 0 . ? HAB HAB H . 0 . ? HBB HBB H . 0 . ? HBBA HBBA H . 0 . ? HMC HMC H . 0 . ? HMCA HMCA H . 0 . ? HMCB HMCB H . 0 . ? HAC HAC H . 0 . ? HBC HBC H . 0 . ? HBCA HBCA H . 0 . ? HMD HMD H . 0 . ? HMDA HMDA H . 0 . ? HMDB HMDB H . 0 . ? HAD HAD H . 0 . ? HADA HADA H . 0 . ? HBD HBD H . 0 . ? HBDA HBDA H . 0 . ? H2A H2A H . 0 . ? H2D H2D H . 0 . ? HHA HHA H . 0 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name SING CHA C1A ? ? DOUB CHA C4D ? ? SING CHA HHA ? ? SING CHB C4A ? ? DOUB CHB C1B ? ? SING CHB HHB ? ? SING CHC C4B ? ? DOUB CHC C1C ? ? SING CHC HHC ? ? DOUB CHD C4C ? ? SING CHD C1D ? ? SING CHD HHD ? ? DOUB C1A C2A ? ? SING C1A NA ? ? SING C2A C3A ? ? SING C2A CAA ? ? DOUB C3A C4A ? ? SING C3A CMA ? ? SING C4A NA ? ? SING CMA HMA ? ? SING CMA HMAA ? ? SING CMA HMAB ? ? SING CAA CBA ? ? SING CAA HAA ? ? SING CAA HAAA ? ? SING CBA CGA ? ? SING CBA HBA ? ? SING CBA HBAA ? ? DOUB CGA O1A ? ? SING CGA O2A ? ? SING C1B C2B ? ? SING C1B NB ? ? DOUB C2B C3B ? ? SING C2B CMB ? ? SING C3B C4B ? ? SING C3B CAB ? ? DOUB C4B NB ? ? SING CMB HMB ? ? SING CMB HMBA ? ? SING CMB HMBB ? ? DOUB CAB CBB ? ? SING CAB HAB ? ? SING CBB HBB ? ? SING CBB HBBA ? ? SING C1C C2C ? ? SING C1C NC ? ? DOUB C2C C3C ? ? SING C2C CMC ? ? SING C3C C4C ? ? SING C3C CAC ? ? SING C4C NC ? ? SING CMC HMC ? ? SING CMC HMCA ? ? SING CMC HMCB ? ? DOUB CAC CBC ? ? SING CAC HAC ? ? SING CBC HBC ? ? SING CBC HBCA ? ? SING C1D C2D ? ? DOUB C1D ND ? ? DOUB C2D C3D ? ? SING C2D CMD ? ? SING C3D C4D ? ? SING C3D CAD ? ? SING C4D ND ? ? SING CMD HMD ? ? SING CMD HMDA ? ? SING CMD HMDB ? ? SING CAD CBD ? ? SING CAD HAD ? ? SING CAD HADA ? ? SING CBD CGD ? ? SING CBD HBD ? ? SING CBD HBDA ? ? DOUB CGD O1D ? ? SING CGD O2D ? ? SING O2A H2A ? ? SING O2D H2D ? ? SING FE NA ? ? SING FE NB ? ? SING FE NC ? ? SING FE ND ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . save_ save_CMO _Saveframe_category ligand _Mol_type "non-polymer (NON-POLYMER)" _Name_common 'CARBON MONOXIDE' _BMRB_code CMO _PDB_code CMO _Molecular_mass 28.010 _Mol_charge 0 _Mol_paramagnetic . _Mol_aromatic no _Details . loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C . -1 . ? O O O . 1 . ? stop_ loop_ _Bond_order _Bond_atom_one_atom_name _Bond_atom_two_atom_name _PDB_bond_atom_one_atom_name _PDB_bond_atom_two_atom_name TRIP C O ? ? stop_ _Mol_thiol_state . _Sequence_homology_query_date . 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 _Details $GMG4 'recombinant technology' 'E. coli' Escherichia coli BL21(DE3) plasmid pET9d natural stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_one _Saveframe_category sample _Sample_type solution _Details 'CO-saturated buffers' loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $GMH4CO 3.25 mM [U-15N;13C]-GMG4 H2O 10 % . D2O 90 % . KCL 100 mM . 'potasium phosphate buffer' 100 mM . CO(g) . saturated . stop_ save_ ############################# # NMR applied experiments # ############################# save__1 _Saveframe_category NMR_applied_experiment _Sample_label $sample_one save_ ####################### # Sample conditions # ####################### save_sample_conditions_one _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 5.0 0.02 n/a pressure 1 . atm temperature 293 0.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chem_shift_reference_one _Saveframe_category chemical_shift_reference _Details ; protein samples did not contain DSS - separate sample of NMR buffer with DSS was used to obtain 1H 0 ppm frequency ; 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 ppm 0 external indirect . 'separate sample' . .2514495192 DSS H 1 methyl ppm 0 external direct . 'separate sample' . 1 DSS N 15 ammonia ppm 0 external indirect . 'separate sample' . .1013290513 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_assignment_one _Saveframe_category assigned_chemical_shifts _Details '1H, 15N and 13C shifts of protein component of GMH4CO' loop_ _Sample_label $sample_one stop_ _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chem_shift_reference_one _Mol_system_component_name GMG4 _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 GLY CA C 43.08 0.15 1 2 . 1 GLY HA2 H 3.73 0.015 2 3 . 1 GLY HA3 H 3.86 0.015 2 4 . 2 LEU C C 177.47 0.15 1 5 . 2 LEU CA C 54.64 0.15 1 6 . 2 LEU CB C 43.99 0.15 1 7 . 2 LEU CG C 27.82 0.15 1 8 . 2 LEU CD1 C 25.00 0.15 1 9 . 2 LEU CD2 C 25.72 0.15 1 10 . 2 LEU H H 8.78 0.015 1 11 . 2 LEU HA H 4.59 0.015 1 12 . 2 LEU HG H 1.64 0.015 1 13 . 2 LEU HB2 H 1.52 0.015 1 14 . 2 LEU HB3 H 1.52 0.015 1 15 . 2 LEU HD1 H 0.62 0.015 2 16 . 2 LEU HD2 H 0.68 0.015 2 17 . 2 LEU N N 122.5 0.2 1 18 . 3 SER C C 174.77 0.15 1 19 . 3 SER CA C 56.6 0.15 1 20 . 3 SER CB C 65.33 0.15 1 21 . 3 SER H H 9.06 0.015 1 22 . 3 SER HA H 4.54 0.015 1 23 . 3 SER HB2 H 4.38 0.015 1 24 . 3 SER HB3 H 3.97 0.015 1 25 . 3 SER N N 119.67 0.2 1 26 . 4 ALA C C 180.36 0.15 1 27 . 4 ALA CA C 55.87 0.15 1 28 . 4 ALA CB C 17.46 0.15 1 29 . 4 ALA H H 9.07 0.015 1 30 . 4 ALA HA H 3.92 0.015 1 31 . 4 ALA HB H 1.45 0.015 1 32 . 4 ALA N N 124.37 0.2 1 33 . 5 ALA C C 180.83 0.15 1 34 . 5 ALA CA C 54.93 0.15 1 35 . 5 ALA CB C 18.23 0.15 1 36 . 5 ALA H H 8.48 0.015 1 37 . 5 ALA HA H 4.11 0.015 1 38 . 5 ALA HB H 1.37 0.015 1 39 . 5 ALA N N 120.3 0.2 1 40 . 6 GLN C C 178.36 0.15 1 41 . 6 GLN CA C 58.79 0.15 1 42 . 6 GLN CB C 29.37 0.15 1 43 . 6 GLN CG C 34.11 0.15 1 44 . 6 GLN H H 7.77 0.015 1 45 . 6 GLN HA H 3.88 0.015 1 46 . 6 GLN HB2 H 2.43 0.015 1 47 . 6 GLN HB3 H 1.6 0.015 1 48 . 6 GLN HG2 H 2.23 0.015 2 49 . 6 GLN HG3 H 2.52 0.015 2 50 . 6 GLN HE21 H 7.76 0.015 1 51 . 6 GLN HE22 H 6.75 0.015 1 52 . 6 GLN N N 117.52 0.2 1 53 . 6 GLN NE2 N 111.85 0.2 1 54 . 7 ARG C C 178.11 0.15 1 55 . 7 ARG CA C 60.27 0.15 1 56 . 7 ARG CB C 29.42 0.15 1 57 . 7 ARG CD C 43.16 0.15 1 58 . 7 ARG CG C 28.79 0.15 1 59 . 7 ARG H H 8.66 0.015 1 60 . 7 ARG HA H 3.58 0.015 1 61 . 7 ARG HE H 7.13 0.015 1 62 . 7 ARG HB2 H 1.88 0.015 2 63 . 7 ARG HB3 H 1.9 0.015 2 64 . 7 ARG HD2 H 2.97 0.015 2 65 . 7 ARG HD3 H 3.15 0.015 2 66 . 7 ARG HG2 H 1.35 0.015 2 67 . 7 ARG HG3 H 1.8 0.015 2 68 . 7 ARG N N 118.31 0.2 1 69 . 7 ARG NE N 82.82 0.2 1 70 . 8 GLN C C 178.65 0.15 1 71 . 8 GLN CA C 58.88 0.15 1 72 . 8 GLN CB C 28.2 0.15 1 73 . 8 GLN CG C 33.29 0.15 1 74 . 8 GLN H H 7.81 0.015 1 75 . 8 GLN HA H 4.08 0.015 1 76 . 8 GLN HB2 H 2.19 0.015 1 77 . 8 GLN HB3 H 2.19 0.015 1 78 . 8 GLN HE21 H 6.87 0.015 2 79 . 8 GLN HE22 H 7.59 0.015 2 80 . 8 GLN HG2 H 2.43 0.015 2 81 . 8 GLN HG3 H 2.49 0.015 2 82 . 8 GLN N N 118.15 0.2 1 83 . 8 GLN NE2 N 111.7 0.2 1 84 . 9 VAL C C 179.48 0.15 1 85 . 9 VAL CA C 65.27 0.15 1 86 . 9 VAL CB C 31.43 0.15 1 87 . 9 VAL CG1 C 22.07 0.15 1 88 . 9 VAL CG2 C 22.39 0.15 1 89 . 9 VAL H H 7.59 0.015 1 90 . 9 VAL HA H 3.95 0.015 1 91 . 9 VAL HB H 2.02 0.015 1 92 . 9 VAL HG1 H 0.99 0.015 1 93 . 9 VAL HG2 H 1.08 0.015 1 94 . 9 VAL N N 120.67 0.2 1 95 . 10 VAL C C 176.34 0.15 1 96 . 10 VAL CA C 66.51 0.15 1 97 . 10 VAL CB C 30.47 0.15 1 98 . 10 VAL CG1 C 20.89 0.15 1 99 . 10 VAL CG2 C 22.77 0.15 1 100 . 10 VAL H H 8.11 0.015 1 101 . 10 VAL HA H 3.03 0.015 1 102 . 10 VAL HB H 1.56 0.015 1 103 . 10 VAL HG1 H -0.14 0.015 1 104 . 10 VAL HG2 H 0.08 0.015 1 105 . 10 VAL N N 124.34 0.2 1 106 . 11 ALA C C 180.56 0.15 1 107 . 11 ALA CA C 55.19 0.15 1 108 . 11 ALA CB C 17.79 0.15 1 109 . 11 ALA H H 8.15 0.015 1 110 . 11 ALA HA H 4.08 0.015 1 111 . 11 ALA HB H 1.5 0.015 1 112 . 11 ALA N N 120.02 0.2 1 113 . 12 SER C C 177.84 0.15 1 114 . 12 SER CA C 60.92 0.15 1 115 . 12 SER CB C 62.65 0.15 1 116 . 12 SER H H 8.29 0.015 1 117 . 12 SER HA H 4.38 0.015 1 118 . 12 SER HB2 H 4.09 0.015 1 119 . 12 SER HB3 H 4.09 0.015 1 120 . 12 SER N N 112.12 0.2 1 121 . 13 THR C C 178.24 0.15 1 122 . 13 THR CA C 64.05 0.15 1 123 . 13 THR CB C 70.86 0.15 1 124 . 13 THR CG2 C 23.08 0.15 1 125 . 13 THR H H 8.38 0.015 1 126 . 13 THR HA H 4.69 0.015 1 127 . 13 THR HB H 4.29 0.015 1 128 . 13 THR HG2 H 1.5 0.015 1 129 . 13 THR N N 111.27 0.2 1 130 . 14 TRP C C 175.65 0.15 1 131 . 14 TRP CA C 60.29 0.15 1 132 . 14 TRP CB C 29.95 0.15 1 133 . 14 TRP CD1 C 127.21 0.15 1 134 . 14 TRP CH2 C 125.17 0.15 1 135 . 14 TRP CZ2 C 115.13 0.15 1 136 . 14 TRP CZ3 C 119.27 0.15 1 137 . 14 TRP H H 9.01 0.015 1 138 . 14 TRP HA H 4.79 0.015 1 139 . 14 TRP HB2 H 3.45 0.015 2 140 . 14 TRP HB3 H 3.94 0.015 2 141 . 14 TRP HD1 H 7.2 0.015 1 142 . 14 TRP HE1 H 10.17 0.015 1 143 . 14 TRP HE3 H 7.65 0.015 1 144 . 14 TRP HH2 H 7.06 0.015 1 145 . 14 TRP HZ2 H 7.33 0.015 1 146 . 14 TRP HZ3 H 6.56 0.015 1 147 . 14 TRP N N 123.54 0.2 1 148 . 14 TRP NE1 N 0.53 0.2 1 149 . 15 LYS C C 179.14 0.15 1 150 . 15 LYS CA C 59.83 0.15 1 151 . 15 LYS CB C 31.48 0.15 1 152 . 15 LYS CD C 28.77 0.15 1 153 . 15 LYS CE C 41.79 0.15 1 154 . 15 LYS CG C 28.88 0.15 1 155 . 15 LYS H H 7.35 0.015 1 156 . 15 LYS HA H 3.75 0.015 1 157 . 15 LYS HB2 H 1.85 0.015 2 158 . 15 LYS HB3 H 1.93 0.015 2 159 . 15 LYS HD2 H 1.75 0.015 1 160 . 15 LYS HD3 H 1.75 0.015 1 161 . 15 LYS HE2 H 3.04 0.015 1 162 . 15 LYS HE3 H 3.04 0.015 1 163 . 15 LYS HG2 H 1.47 0.015 2 164 . 15 LYS HG3 H 1.59 0.015 2 165 . 15 LYS N N 114.35 0.2 1 166 . 16 ASP C C 177.05 0.15 1 167 . 16 ASP CA C 56.65 0.15 1 168 . 16 ASP CB C 41.39 0.15 1 169 . 16 ASP HA H 4.4 0.015 1 170 . 16 ASP HB2 H 2.53 0.015 1 171 . 16 ASP HB3 H 2.58 0.015 1 172 . 16 ASP N N 117.23 0.2 1 173 . 17 ILE C C 175.8 0.15 1 174 . 17 ILE CA C 64.36 0.15 1 175 . 17 ILE CB C 37.9 0.15 1 176 . 17 ILE CD1 C 14.11 0.15 1 177 . 17 ILE CG1 C 31.26 0.15 1 178 . 17 ILE CG2 C 19.19 0.15 1 179 . 17 ILE H H 8.07 0.015 1 180 . 17 ILE HA H 2.94 0.015 1 181 . 17 ILE HB H 1.45 0.015 1 182 . 17 ILE HD1 H 0.48 0.015 1 183 . 17 ILE HG12 H 1.73 0.015 1 184 . 17 ILE HG13 H 1.73 0.015 1 185 . 17 ILE HG2 H 0.62 0.015 1 186 . 17 ILE N N 123.21 0.2 1 187 . 18 ALA C C 178.89 0.15 1 188 . 18 ALA CA C 52.51 0.15 1 189 . 18 ALA CB C 17.14 0.15 1 190 . 18 ALA H H 8.39 0.015 1 191 . 18 ALA HA H 3.06 0.015 1 192 . 18 ALA HB H 0.64 0.015 1 193 . 18 ALA N N 120.39 0.2 1 194 . 19 GLY C C 175.74 0.15 1 195 . 19 GLY CA C 46.49 0.15 1 196 . 19 GLY H H 6.82 0.015 1 197 . 19 GLY HA2 H 3.7 0.015 1 198 . 19 GLY HA3 H 3.7 0.015 1 199 . 19 GLY N N 99.83 0.2 1 200 . 20 SER C C 174.04 0.15 1 201 . 20 SER CA C 57.49 0.15 1 202 . 20 SER CB C 63.78 0.15 1 203 . 20 SER H H 9.24 0.015 1 204 . 20 SER HA H 4.71 0.015 1 205 . 20 SER HB2 H 3.99 0.015 1 206 . 20 SER HB3 H 3.83 0.015 1 207 . 20 SER N N 121.04 0.2 1 208 . 21 ASP C C 176.44 0.15 1 209 . 21 ASP CA C 52.55 0.15 1 210 . 21 ASP CB C 41.03 0.15 1 211 . 21 ASP H H 8.68 0.015 1 212 . 21 ASP HA H 4.85 0.015 1 213 . 21 ASP HB2 H 3.04 0.015 1 214 . 21 ASP HB3 H 2.45 0.015 1 215 . 21 ASP N N 122.76 0.2 1 216 . 22 ASN C C 174.98 0.15 1 217 . 22 ASN CA C 54.01 0.15 1 218 . 22 ASN CB C 37.96 0.15 1 219 . 22 ASN H H 9.13 0.015 1 220 . 22 ASN HA H 4.34 0.015 1 221 . 22 ASN HB2 H 2.45 0.015 1 222 . 22 ASN HB3 H 3.27 0.015 1 223 . 22 ASN HD21 H 7.67 0.015 1 224 . 22 ASN HD22 H 7.41 0.015 1 225 . 22 ASN N N 124.4 0.2 1 226 . 22 ASN ND2 N 109.75 0.2 1 227 . 23 GLY C C 175.06 0.15 1 228 . 23 GLY CA C 44.7 0.15 1 229 . 23 GLY H H 9.06 0.015 1 230 . 23 GLY HA2 H 3.42 0.015 2 231 . 23 GLY HA3 H 3.76 0.015 2 232 . 23 GLY N N 104.71 0.2 1 233 . 24 ALA C C 181.21 0.15 1 234 . 24 ALA CA C 57.47 0.15 1 235 . 24 ALA CB C 17.7 0.15 1 236 . 24 ALA H H 8.05 0.015 1 237 . 24 ALA HA H 3.64 0.015 1 238 . 24 ALA HB H 1.48 0.015 1 239 . 24 ALA N N 127.87 0.2 1 240 . 25 GLY C C 176.84 0.15 1 241 . 25 GLY CA C 46.68 0.15 1 242 . 25 GLY H H 9.29 0.015 1 243 . 25 GLY HA2 H 3.69 0.015 1 244 . 25 GLY HA3 H 3.69 0.015 1 245 . 25 GLY N N 105.92 0.2 1 246 . 26 VAL C C 178.02 0.15 1 247 . 26 VAL CA C 63.76 0.15 1 248 . 26 VAL CB C 30.92 0.15 1 249 . 26 VAL CG1 C 21.8 0.15 1 250 . 26 VAL CG2 C 21.8 0.15 1 251 . 26 VAL H H 6.8 0.015 1 252 . 26 VAL HA H 3.92 0.015 1 253 . 26 VAL HB H 2.08 0.015 1 254 . 26 VAL HG1 H 0.52 0.015 1 255 . 26 VAL HG2 H 0.78 0.015 1 256 . 26 VAL N N 122.9 0.2 1 257 . 27 GLY C C 176.89 0.15 1 258 . 27 GLY CA C 47.54 0.15 1 259 . 27 GLY H H 7.82 0.015 1 260 . 27 GLY HA2 H 3.26 0.015 1 261 . 27 GLY HA3 H 3.39 0.015 1 262 . 27 GLY N N 106.96 0.2 1 263 . 28 LYS C C 178.27 0.15 1 264 . 28 LYS CA C 57.32 0.15 1 265 . 28 LYS CB C 31.13 0.15 1 266 . 28 LYS CD C 29.72 0.15 1 267 . 28 LYS CE C 41.73 0.15 1 268 . 28 LYS CG C 23.95 0.15 1 269 . 28 LYS H H 8.35 0.015 1 270 . 28 LYS HA H 3.83 0.015 1 271 . 28 LYS HB2 H 1.71 0.015 1 272 . 28 LYS HB3 H 1.97 0.015 1 273 . 28 LYS HD2 H 1.41 0.015 2 274 . 28 LYS HD3 H 1.66 0.015 2 275 . 28 LYS HE2 H 2.57 0.015 2 276 . 28 LYS HE3 H 2.68 0.015 2 277 . 28 LYS HG2 H 0.87 0.015 1 278 . 28 LYS HG3 H 0.87 0.015 1 279 . 28 LYS N N 122.08 0.2 1 280 . 29 GLU C C 176.48 0.15 1 281 . 29 GLU CA C 59.58 0.15 1 282 . 29 GLU CB C 28.86 0.15 1 283 . 29 GLU CG C 35.48 0.15 1 284 . 29 GLU H H 7.65 0.015 1 285 . 29 GLU HA H 3.89 0.015 1 286 . 29 GLU HB2 H 2.11 0.015 1 287 . 29 GLU HB3 H 2.00 0.015 1 288 . 29 GLU HG2 H 2.54 0.015 1 289 . 29 GLU HG3 H 2.54 0.015 1 290 . 29 GLU N N 121.53 0.2 1 291 . 30 CYS C C 175.63 0.15 1 292 . 30 CYS CA C 60.58 0.15 1 293 . 30 CYS CB C 26.42 0.15 1 294 . 30 CYS H H 8.37 0.015 1 295 . 30 CYS HA H 3.68 0.015 1 296 . 30 CYS HB2 H 2.27 0.015 1 297 . 30 CYS HB3 H 2.84 0.015 1 298 . 30 CYS N N 116.15 0.2 1 299 . 31 PHE C C 177.08 0.15 1 300 . 31 PHE CA C 62.59 0.15 1 301 . 31 PHE CB C 38.56 0.15 1 302 . 31 PHE CD1 C 129.35 0.15 1 303 . 31 PHE CD2 C 129.35 0.15 1 304 . 31 PHE CE1 C 129.54 0.15 1 305 . 31 PHE CE2 C 129.54 0.15 1 306 . 31 PHE H H 7.87 0.015 1 307 . 31 PHE HA H 3.6 0.015 1 308 . 31 PHE HZ H 5.02 0.015 1 309 . 31 PHE HB2 H 2.39 0.015 1 310 . 31 PHE HB3 H 2.18 0.015 1 311 . 31 PHE HD1 H 6.47 0.015 1 312 . 31 PHE HD2 H 6.47 0.015 1 313 . 31 PHE HE1 H 5.68 0.015 1 314 . 31 PHE HE2 H 5.68 0.015 1 315 . 31 PHE N N 114.25 0.2 1 316 . 32 THR C C 175.05 0.15 1 317 . 32 THR CA C 67.14 0.15 1 318 . 32 THR CB C 68.61 0.15 1 319 . 32 THR CG2 C 20.51 0.15 1 320 . 32 THR H H 8.04 0.015 1 321 . 32 THR HA H 4.11 0.015 1 322 . 32 THR HB H 3.71 0.015 1 323 . 32 THR HG2 H 1.05 0.015 1 324 . 32 THR N N 116.33 0.2 1 325 . 33 LYS C C 179.6 0.15 1 326 . 33 LYS CA C 59.46 0.15 1 327 . 33 LYS CB C 31.15 0.15 1 328 . 33 LYS CD C 28.85 0.15 1 329 . 33 LYS CE C 41.65 0.15 1 330 . 33 LYS CG C 25.81 0.15 1 331 . 33 LYS H H 8.35 0.015 1 332 . 33 LYS HA H 3.89 0.015 1 333 . 33 LYS HB2 H 1.94 0.015 1 334 . 33 LYS HB3 H 1.75 0.015 1 335 . 33 LYS HD2 H 1.53 0.015 1 336 . 33 LYS HD3 H 1.53 0.015 1 337 . 33 LYS HE2 H 2.82 0.015 1 338 . 33 LYS HE3 H 2.82 0.015 1 339 . 33 LYS HG2 H 1.33 0.015 2 340 . 33 LYS HG3 H 1.55 0.015 2 341 . 33 LYS N N 122.11 0.2 1 342 . 34 PHE C C 177.34 0.15 1 343 . 34 PHE CA C 59.84 0.15 1 344 . 34 PHE CB C 39.61 0.15 1 345 . 34 PHE H H 8.49 0.015 1 346 . 34 PHE HA H 4.45 0.015 1 347 . 34 PHE HB2 H 3.21 0.015 1 348 . 34 PHE HB3 H 2.68 0.015 1 349 . 34 PHE HD1 H 7.02 0.015 1 350 . 34 PHE HD2 H 7.02 0.015 1 351 . 34 PHE HE1 H 7.38 0.015 1 352 . 34 PHE HE2 H 7.38 0.015 1 353 . 34 PHE N N 121.21 0.2 1 354 . 35 LEU C C 178.88 0.15 1 355 . 35 LEU CA C 56.91 0.15 1 356 . 35 LEU CB C 40.93 0.15 1 357 . 35 LEU CG C 28.02 0.15 1 358 . 35 LEU CD1 C 23.03 0.15 1 359 . 35 LEU CD2 C 23.61 0.15 1 360 . 35 LEU H H 8.05 0.015 1 361 . 35 LEU HA H 3.79 0.015 1 362 . 35 LEU HG H 1.64 0.015 1 363 . 35 LEU HB2 H 1.73 0.015 1 364 . 35 LEU HB3 H 1.19 0.015 1 365 . 35 LEU HD1 H 0.53 0.015 1 366 . 35 LEU HD2 H 0.62 0.015 1 367 . 35 LEU N N 116.86 0.2 1 368 . 36 SER C C 174.83 0.15 1 369 . 36 SER CA C 60.96 0.15 1 370 . 36 SER CB C 62.3 0.15 1 371 . 36 SER H H 7.91 0.015 1 372 . 36 SER HA H 4.16 0.015 1 373 . 36 SER HB2 H 3.82 0.015 2 374 . 36 SER HB3 H 3.87 0.015 2 375 . 36 SER N N 114.89 0.2 1 376 . 37 ALA C C 177.07 0.15 1 377 . 37 ALA CA C 52.61 0.15 1 378 . 37 ALA CB C 19.36 0.15 1 379 . 37 ALA H H 7.44 0.015 1 380 . 37 ALA HA H 4.13 0.015 1 381 . 37 ALA HB H 1.14 0.015 1 382 . 37 ALA N N 120.01 0.2 1 383 . 38 HIS C C 174.52 0.15 1 384 . 38 HIS CA C 52.73 0.15 1 385 . 38 HIS CB C 27.93 0.15 1 386 . 38 HIS CD2 C 120.91 0.15 1 387 . 38 HIS H H 7.4 0.015 1 388 . 38 HIS HA H 4.8 0.015 1 389 . 38 HIS HB2 H 2.58 0.015 1 390 . 38 HIS HB3 H 2.87 0.015 1 391 . 38 HIS HD2 H 7.15 0.015 1 392 . 38 HIS N N 116.56 0.2 1 393 . 38 HIS ND1 N 179.2 0.2 1 394 . 38 HIS NE2 N 173.69 0.2 1 395 . 39 HIS C C 177.03 0.15 1 396 . 39 HIS CA C 58.47 0.15 1 397 . 39 HIS CB C 27.72 0.15 1 398 . 39 HIS CD2 C 119.72 0.15 1 399 . 39 HIS CE1 C 136.5 0.15 1 400 . 39 HIS H H 9.14 0.015 1 401 . 39 HIS HA H 4.47 0.015 1 402 . 39 HIS HB2 H 3.31 0.015 1 403 . 39 HIS HB3 H 3.31 0.015 1 404 . 39 HIS HD2 H 7.42 0.015 1 405 . 39 HIS HE1 H 8.6 0.015 1 406 . 39 HIS N N 122.06 0.2 1 407 . 39 HIS ND1 N 178.58 0.2 1 408 . 39 HIS NE2 N 174.03 0.2 1 409 . 40 ASP C C 176.74 0.15 1 410 . 40 ASP CA C 55.26 0.15 1 411 . 40 ASP CB C 38.48 0.15 1 412 . 40 ASP H H 9.39 0.015 1 413 . 40 ASP HA H 4.45 0.015 1 414 . 40 ASP HB2 H 2.68 0.015 1 415 . 40 ASP HB3 H 2.78 0.015 1 416 . 40 ASP N N 118.02 0.2 1 417 . 41 MET C C 178.84 0.15 1 418 . 41 MET CA C 54.49 0.15 1 419 . 41 MET CB C 31.69 0.15 1 420 . 41 MET CE C 16.82 0.15 1 421 . 41 MET CG C 31.47 0.15 1 422 . 41 MET H H 7.88 0.015 1 423 . 41 MET HA H 4.58 0.015 1 424 . 41 MET HB2 H 2.16 0.015 1 425 . 41 MET HB3 H 1.88 0.015 1 426 . 41 MET HE H 1.65 0.015 1 427 . 41 MET HG2 H 2.42 0.015 1 428 . 41 MET HG3 H 2.42 0.015 1 429 . 41 MET N N 115.84 0.2 1 430 . 42 ALA C C 179.26 0.15 1 431 . 42 ALA CA C 57.29 0.15 1 432 . 42 ALA CB C 15.86 0.15 1 433 . 42 ALA H H 8.03 0.015 1 434 . 42 ALA HA H 3.98 0.015 1 435 . 42 ALA HB H 1.41 0.015 1 436 . 42 ALA N N 124.77 0.2 1 437 . 43 ALA C C 179.8 0.15 1 438 . 43 ALA CA C 54.39 0.15 1 439 . 43 ALA CB C 18.48 0.15 1 440 . 43 ALA H H 8.23 0.015 1 441 . 43 ALA HA H 4.3 0.015 1 442 . 43 ALA HB H 1.52 0.015 1 443 . 43 ALA N N 118.27 0.2 1 444 . 44 VAL C C 176.5 0.15 1 445 . 44 VAL CA C 65.09 0.15 1 446 . 44 VAL CB C 31.37 0.15 1 447 . 44 VAL CG1 C 21.95 0.15 1 448 . 44 VAL CG2 C 21.81 0.15 1 449 . 44 VAL H H 7.23 0.015 1 450 . 44 VAL HA H 3.75 0.015 1 451 . 44 VAL HB H 2.42 0.015 1 452 . 44 VAL HG1 H 1.19 0.015 1 453 . 44 VAL HG2 H 1.15 0.015 1 454 . 44 VAL N N 118.35 0.2 1 455 . 45 PHE C C 175.31 0.15 1 456 . 45 PHE CA C 59.96 0.15 1 457 . 45 PHE CB C 41.48 0.15 1 458 . 45 PHE CZ C 126.94 0.15 1 459 . 45 PHE CD1 C 131.71 0.15 1 460 . 45 PHE CD2 C 131.71 0.15 1 461 . 45 PHE CE1 C 131.78 0.15 1 462 . 45 PHE CE2 C 131.78 0.15 1 463 . 45 PHE H H 7.46 0.015 1 464 . 45 PHE HA H 4.68 0.015 1 465 . 45 PHE HZ H 6.4 0.015 1 466 . 45 PHE HB2 H 2.5 0.015 1 467 . 45 PHE HB3 H 2.25 0.015 1 468 . 45 PHE HD1 H 7.01 0.015 1 469 . 45 PHE HD2 H 7.01 0.015 1 470 . 45 PHE HE1 H 5.82 0.015 1 471 . 45 PHE HE2 H 5.82 0.015 1 472 . 45 PHE N N 112.5 0.2 1 473 . 46 GLY C C 178.1 0.15 1 474 . 46 GLY CA C 45.13 0.15 1 475 . 46 GLY H H 7.92 0.015 1 476 . 46 GLY HA2 H 3.77 0.015 1 477 . 46 GLY HA3 H 4.17 0.015 1 478 . 46 GLY N N 104.42 0.2 1 479 . 47 PHE C C 176.35 0.15 1 480 . 47 PHE CA C 53.83 0.15 1 481 . 47 PHE CB C 41.78 0.15 1 482 . 47 PHE CD1 C 130.57 0.15 1 483 . 47 PHE CD2 C 130.57 0.15 1 484 . 47 PHE CE1 C 130.56 0.15 1 485 . 47 PHE CE2 C 130.56 0.15 1 486 . 47 PHE H H 7.81 0.015 1 487 . 47 PHE HA H 5.33 0.015 1 488 . 47 PHE HZ H 6.49 0.015 1 489 . 47 PHE HB2 H 2.52 0.015 1 490 . 47 PHE HB3 H 3.38 0.015 1 491 . 47 PHE HD1 H 6.87 0.015 1 492 . 47 PHE HD2 H 6.87 0.015 1 493 . 47 PHE HE1 H 6.57 0.015 1 494 . 47 PHE HE2 H 6.57 0.015 1 495 . 47 PHE N N 118.14 0.2 1 496 . 48 SER C C 175.02 0.15 1 497 . 48 SER CA C 59.39 0.15 1 498 . 48 SER CB C 62.89 0.15 1 499 . 48 SER H H 10.35 0.015 1 500 . 48 SER HA H 4.31 0.015 1 501 . 48 SER HB2 H 3.93 0.015 2 502 . 48 SER HB3 H 3.98 0.015 2 503 . 48 SER N N 117.16 0.2 1 504 . 49 GLY C C 172.32 0.15 1 505 . 49 GLY CA C 44.01 0.15 1 506 . 49 GLY H H 7.23 0.015 1 507 . 49 GLY HA2 H 3.64 0.015 1 508 . 49 GLY HA3 H 4.31 0.015 1 509 . 49 GLY N N 106.44 0.2 1 510 . 50 ALA C C 176.23 0.15 1 511 . 50 ALA CA C 54.22 0.15 1 512 . 50 ALA CB C 19.44 0.15 1 513 . 50 ALA H H 8.54 0.015 1 514 . 50 ALA HA H 3.79 0.015 1 515 . 50 ALA HB H 1.28 0.015 1 516 . 50 ALA N N 120.41 0.2 1 517 . 51 SER C C 173.63 0.15 1 518 . 51 SER CA C 57.25 0.15 1 519 . 51 SER CB C 62.86 0.15 1 520 . 51 SER H H 7.87 0.015 1 521 . 51 SER HA H 4.23 0.015 1 522 . 51 SER HB2 H 3.72 0.015 2 523 . 51 SER HB3 H 3.85 0.015 2 524 . 51 SER N N 108.12 0.2 1 525 . 52 ASP C C 175.73 0.15 1 526 . 52 ASP CA C 52.58 0.15 1 527 . 52 ASP CB C 41.63 0.15 1 528 . 52 ASP H H 6.96 0.015 1 529 . 52 ASP HA H 4.42 0.015 1 530 . 52 ASP HB2 H 2.37 0.015 1 531 . 52 ASP HB3 H 2.65 0.015 1 532 . 52 ASP N N 125.55 0.2 1 533 . 53 PRO CA C 64.23 0.15 1 534 . 53 PRO CB C 31.48 0.15 1 535 . 53 PRO CD C 50.83 0.15 1 536 . 53 PRO CG C 27.31 0.15 1 537 . 53 PRO HA H 4.15 0.015 1 538 . 53 PRO HB2 H 1.89 0.015 1 539 . 53 PRO HB3 H 2.28 0.015 1 540 . 53 PRO HD2 H 3.71 0.015 2 541 . 53 PRO HD3 H 3.78 0.015 2 542 . 53 PRO HG2 H 1.91 0.015 2 543 . 53 PRO HG3 H 1.96 0.015 2 544 . 54 GLY C C 177.38 0.15 1 545 . 54 GLY CA C 45.79 0.15 1 546 . 54 GLY H H 9.45 0.015 1 547 . 54 GLY HA2 H 3.84 0.015 1 548 . 54 GLY HA3 H 3.48 0.015 1 549 . 54 GLY N N 106.15 0.2 1 550 . 55 VAL C C 176.87 0.15 1 551 . 55 VAL CA C 65.81 0.15 1 552 . 55 VAL CB C 30.42 0.15 1 553 . 55 VAL CG1 C 21.8 0.15 1 554 . 55 VAL CG2 C 22.59 0.15 1 555 . 55 VAL H H 7.28 0.015 1 556 . 55 VAL HA H 2.48 0.015 1 557 . 55 VAL HB H 1.63 0.015 1 558 . 55 VAL HG1 H 0.36 0.015 1 559 . 55 VAL HG2 H 0.07 0.015 1 560 . 55 VAL N N 122.41 0.2 1 561 . 56 ALA C C 179.72 0.15 1 562 . 56 ALA CA C 55.18 0.15 1 563 . 56 ALA CB C 18.13 0.15 1 564 . 56 ALA H H 7.46 0.015 1 565 . 56 ALA HA H 3.41 0.015 1 566 . 56 ALA HB H 1.23 0.015 1 567 . 56 ALA N N 120.00 0.2 1 568 . 57 ASP C C 177.54 0.15 1 569 . 57 ASP CA C 56.85 0.15 1 570 . 57 ASP CB C 40.75 0.15 1 571 . 57 ASP H H 7.17 0.015 1 572 . 57 ASP HA H 4.12 0.015 1 573 . 57 ASP HB2 H 2.47 0.015 1 574 . 57 ASP HB3 H 2.47 0.015 1 575 . 57 ASP N N 117.83 0.2 1 576 . 58 LEU C C 177.5 0.15 1 577 . 58 LEU CA C 56.78 0.15 1 578 . 58 LEU CB C 39.25 0.15 1 579 . 58 LEU CG C 24.14 0.15 1 580 . 58 LEU CD1 C 24.28 0.15 1 581 . 58 LEU CD2 C 21.97 0.15 1 582 . 58 LEU H H 7.43 0.015 1 583 . 58 LEU HA H 3.26 0.015 1 584 . 58 LEU HG H -0.67 0.015 1 585 . 58 LEU HB2 H 0.28 0.015 1 586 . 58 LEU HB3 H 0.68 0.015 1 587 . 58 LEU HD1 H -0.95 0.015 1 588 . 58 LEU HD2 H -1.2 0.015 1 589 . 58 LEU N N 119.99 0.2 1 590 . 59 GLY C C 175.22 0.15 1 591 . 59 GLY CA C 46.72 0.15 1 592 . 59 GLY H H 7.62 0.015 1 593 . 59 GLY HA2 H 2.54 0.015 1 594 . 59 GLY HA3 H 2.36 0.015 1 595 . 59 GLY N N 103.76 0.2 1 596 . 60 ALA C C 180.14 0.15 1 597 . 60 ALA CA C 55.08 0.15 1 598 . 60 ALA CB C 17.76 0.15 1 599 . 60 ALA H H 7.36 0.015 1 600 . 60 ALA HA H 3.99 0.015 1 601 . 60 ALA HB H 1.44 0.015 1 602 . 60 ALA N N 121.64 0.2 1 603 . 61 LYS C C 180.06 0.15 1 604 . 61 LYS CA C 59.69 0.15 1 605 . 61 LYS CB C 31.99 0.15 1 606 . 61 LYS CD C 29.31 0.15 1 607 . 61 LYS CE C 41.97 0.15 1 608 . 61 LYS CG C 25.82 0.15 1 609 . 61 LYS H H 7.44 0.015 1 610 . 61 LYS HA H 4.05 0.015 1 611 . 61 LYS HB2 H 1.83 0.015 2 612 . 61 LYS HB3 H 1.94 0.015 2 613 . 61 LYS HD2 H 1.55 0.015 2 614 . 61 LYS HD3 H 1.63 0.015 2 615 . 61 LYS HE2 H 2.83 0.015 1 616 . 61 LYS HE3 H 2.83 0.015 1 617 . 61 LYS HG2 H 1.34 0.015 2 618 . 61 LYS HG3 H 1.55 0.015 2 619 . 61 LYS N N 120.39 0.2 1 620 . 62 VAL C C 177.37 0.15 1 621 . 62 VAL CA C 66.09 0.15 1 622 . 62 VAL CB C 30.35 0.15 1 623 . 62 VAL CG1 C 19.01 0.15 1 624 . 62 VAL CG2 C 20.93 0.15 1 625 . 62 VAL H H 7.68 0.015 1 626 . 62 VAL HA H 3.32 0.015 1 627 . 62 VAL HB H 1.02 0.015 1 628 . 62 VAL HG1 H 0.29 0.015 1 629 . 62 VAL HG2 H -2.33 0.015 1 630 . 62 VAL N N 120.85 0.2 1 631 . 63 LEU C C 178.74 0.15 1 632 . 63 LEU CA C 55.2 0.15 1 633 . 63 LEU CB C 37.91 0.15 1 634 . 63 LEU CG C 27.63 0.15 1 635 . 63 LEU CD1 C 21.36 0.15 1 636 . 63 LEU CD2 C 23.68 0.15 1 637 . 63 LEU H H 7.32 0.015 1 638 . 63 LEU HA H 4.02 0.015 1 639 . 63 LEU HG H 2.18 0.015 1 640 . 63 LEU HB2 H 1.86 0.015 2 641 . 63 LEU HB3 H 2.15 0.015 2 642 . 63 LEU HD1 H 0.57 0.015 2 643 . 63 LEU HD2 H 0.93 0.015 2 644 . 63 LEU N N 122.56 0.2 1 645 . 64 ALA C C 180.79 0.15 1 646 . 64 ALA CA C 55.14 0.15 1 647 . 64 ALA CB C 17.74 0.15 1 648 . 64 ALA H H 8.16 0.015 1 649 . 64 ALA HA H 4.37 0.015 1 650 . 64 ALA HB H 1.64 0.015 1 651 . 64 ALA N N 120.19 0.2 1 652 . 65 GLN C C 178.8 0.15 1 653 . 65 GLN CA C 58.11 0.15 1 654 . 65 GLN CB C 28.85 0.15 1 655 . 65 GLN CG C 33.97 0.15 1 656 . 65 GLN H H 8.08 0.015 1 657 . 65 GLN HA H 4.35 0.015 1 658 . 65 GLN HB2 H 3.04 0.015 1 659 . 65 GLN HB3 H 3.04 0.015 1 660 . 65 GLN HG2 H 2.82 0.015 2 661 . 65 GLN HG3 H 3.01 0.015 2 662 . 65 GLN HE21 H 6.7 0.015 1 663 . 65 GLN HE22 H 7.91 0.015 1 664 . 65 GLN N N 119.52 0.2 1 665 . 65 GLN NE2 N 112.93 0.2 1 666 . 66 ILE C C 176.75 0.15 1 667 . 66 ILE CA C 65.44 0.15 1 668 . 66 ILE CB C 36.39 0.15 1 669 . 66 ILE CD1 C 13.29 0.15 1 670 . 66 ILE CG1 C 30.22 0.15 1 671 . 66 ILE CG2 C 17.08 0.15 1 672 . 66 ILE H H 8.87 0.015 1 673 . 66 ILE HA H 3.82 0.015 1 674 . 66 ILE HB H 2.33 0.015 1 675 . 66 ILE HD1 H 1.09 0.015 1 676 . 66 ILE HG12 H 1.39 0.015 2 677 . 66 ILE HG13 H 2.3 0.015 2 678 . 66 ILE HG2 H 0.88 0.015 1 679 . 66 ILE N N 122.61 0.2 1 680 . 67 GLY C C 176.72 0.15 1 681 . 67 GLY CA C 48.02 0.15 1 682 . 67 GLY H H 8.35 0.015 1 683 . 67 GLY HA2 H 2.37 0.015 1 684 . 67 GLY HA3 H 3.7 0.015 1 685 . 67 GLY N N 108.14 0.2 1 686 . 68 VAL C C 178.95 0.15 1 687 . 68 VAL CA C 65.85 0.15 1 688 . 68 VAL CB C 31.15 0.15 1 689 . 68 VAL CG1 C 21.41 0.15 1 690 . 68 VAL CG2 C 21.41 0.15 1 691 . 68 VAL H H 7.71 0.015 1 692 . 68 VAL HA H 3.39 0.015 1 693 . 68 VAL HB H 2.25 0.015 1 694 . 68 VAL HG1 H 0.83 0.015 1 695 . 68 VAL HG2 H 1.19 0.015 1 696 . 68 VAL N N 123.84 0.2 1 697 . 69 ALA C C 180.26 0.15 1 698 . 69 ALA CA C 56.14 0.15 1 699 . 69 ALA CB C 17.75 0.15 1 700 . 69 ALA H H 8.38 0.015 1 701 . 69 ALA HA H 4.05 0.015 1 702 . 69 ALA HB H 1.62 0.015 1 703 . 69 ALA N N 124.7 0.2 1 704 . 70 VAL C C 179.2 0.15 1 705 . 70 VAL CA C 65.63 0.15 1 706 . 70 VAL CB C 30.67 0.15 1 707 . 70 VAL CG1 C 20.88 0.15 1 708 . 70 VAL CG2 C 22.91 0.15 1 709 . 70 VAL H H 8.82 0.015 1 710 . 70 VAL HA H 3.32 0.015 1 711 . 70 VAL HB H 1.61 0.015 1 712 . 70 VAL HG1 H 0.69 0.015 1 713 . 70 VAL HG2 H 0.61 0.015 1 714 . 70 VAL N N 116.13 0.2 1 715 . 71 SER C C 174.81 0.15 1 716 . 71 SER CA C 60.93 0.15 1 717 . 71 SER CB C 62.43 0.15 1 718 . 71 SER H H 7.69 0.015 1 719 . 71 SER HA H 4.23 0.015 1 720 . 71 SER HB2 H 3.86 0.015 1 721 . 71 SER HB3 H 3.86 0.015 1 722 . 71 SER N N 117.27 0.2 1 723 . 72 HIS C C 175.28 0.15 1 724 . 72 HIS CA C 53.46 0.15 1 725 . 72 HIS CB C 29.25 0.15 1 726 . 72 HIS CD2 C 118.24 0.15 1 727 . 72 HIS H H 7.58 0.015 1 728 . 72 HIS HA H 5.19 0.015 1 729 . 72 HIS HB2 H 2.87 0.015 1 730 . 72 HIS HB3 H 3.47 0.015 1 731 . 72 HIS HD2 H 7.08 0.015 1 732 . 72 HIS N N 119.72 0.2 1 733 . 72 HIS ND1 N 191.89 0.2 1 734 . 72 HIS NE2 N 171.62 0.2 1 735 . 73 LEU C C 177.42 0.15 1 736 . 73 LEU CA C 57.73 0.15 1 737 . 73 LEU CB C 41.83 0.15 1 738 . 73 LEU CG C 25.95 0.15 1 739 . 73 LEU CD1 C 23.21 0.15 1 740 . 73 LEU CD2 C 23.21 0.15 1 741 . 73 LEU H H 7.44 0.015 1 742 . 73 LEU HA H 3.93 0.015 1 743 . 73 LEU HG H 2.17 0.015 1 744 . 73 LEU HB2 H 1.36 0.015 2 745 . 73 LEU HB3 H 1.81 0.015 2 746 . 73 LEU HD1 H 0.75 0.015 2 747 . 73 LEU HD2 H 0.77 0.015 2 748 . 73 LEU N N 120.00 0.2 1 749 . 74 GLY C C 173.09 0.15 1 750 . 74 GLY CA C 44.89 0.15 1 751 . 74 GLY H H 8.61 0.015 1 752 . 74 GLY HA2 H 3.67 0.015 1 753 . 74 GLY HA3 H 3.92 0.015 1 754 . 74 GLY N N 104.73 0.2 1 755 . 75 ASP C C 174.36 0.15 1 756 . 75 ASP CA C 52.15 0.15 1 757 . 75 ASP CB C 42.2 0.15 1 758 . 75 ASP H H 7.77 0.015 1 759 . 75 ASP HA H 4.79 0.015 1 760 . 75 ASP HB2 H 2.36 0.015 2 761 . 75 ASP HB3 H 2.83 0.015 2 762 . 75 ASP N N 121.96 0.2 1 763 . 76 GLU C C 177.68 0.15 1 764 . 76 GLU CA C 59.95 0.15 1 765 . 76 GLU CB C 29.01 0.15 1 766 . 76 GLU CG C 35.48 0.15 1 767 . 76 GLU H H 8.61 0.015 1 768 . 76 GLU HA H 3.9 0.015 1 769 . 76 GLU HB2 H 1.99 0.015 2 770 . 76 GLU HB3 H 2.1 0.015 2 771 . 76 GLU HG2 H 2.54 0.015 1 772 . 76 GLU HG3 H 2.54 0.015 1 773 . 76 GLU N N 123.4 0.2 1 774 . 77 GLY C C 176.84 0.15 1 775 . 77 GLY CA C 46.76 0.15 1 776 . 77 GLY H H 8.7 0.015 1 777 . 77 GLY HA2 H 1.67 0.015 1 778 . 77 GLY HA3 H 4.00 0.015 1 779 . 77 GLY N N 105.2 0.2 1 780 . 78 LYS C C 178.06 0.15 1 781 . 78 LYS CA C 57.7 0.15 1 782 . 78 LYS CB C 32.04 0.15 1 783 . 78 LYS CD C 28.83 0.15 1 784 . 78 LYS CE C 41.17 0.15 1 785 . 78 LYS CG C 24.2 0.15 1 786 . 78 LYS H H 7.55 0.015 1 787 . 78 LYS HA H 4.00 0.015 1 788 . 78 LYS HB2 H 1.67 0.015 1 789 . 78 LYS HB3 H 1.67 0.015 1 790 . 78 LYS HD2 H 1.19 0.015 2 791 . 78 LYS HD3 H 1.3 0.015 2 792 . 78 LYS HE2 H 2.61 0.015 1 793 . 78 LYS HE3 H 2.61 0.015 1 794 . 78 LYS HG2 H 0.92 0.015 2 795 . 78 LYS HG3 H 1.19 0.015 2 796 . 78 LYS N N 123.83 0.2 1 797 . 79 MET C C 178.78 0.15 1 798 . 79 MET CA C 59.43 0.15 1 799 . 79 MET CB C 31.04 0.15 1 800 . 79 MET CE C 17.14 0.15 1 801 . 79 MET CG C 32.3 0.15 1 802 . 79 MET H H 7.93 0.015 1 803 . 79 MET HA H 4.29 0.015 1 804 . 79 MET HB2 H 2.11 0.015 2 805 . 79 MET HB3 H 2.26 0.015 2 806 . 79 MET HE H 1.85 0.015 1 807 . 79 MET HG2 H 2.46 0.015 2 808 . 79 MET HG3 H 2.68 0.015 2 809 . 79 MET N N 120.34 0.2 1 810 . 80 VAL C C 177.84 0.15 1 811 . 80 VAL CA C 66.34 0.15 1 812 . 80 VAL CB C 31.58 0.15 1 813 . 80 VAL CG1 C 23.19 0.15 1 814 . 80 VAL CG2 C 20.98 0.15 1 815 . 80 VAL H H 8.89 0.015 1 816 . 80 VAL HA H 3.32 0.015 1 817 . 80 VAL HB H 2.21 0.015 1 818 . 80 VAL HG1 H 0.83 0.015 1 819 . 80 VAL HG2 H 1.02 0.015 1 820 . 80 VAL N N 118.55 0.2 1 821 . 81 ALA C C 181.43 0.15 1 822 . 81 ALA CA C 55.42 0.15 1 823 . 81 ALA CB C 17.76 0.15 1 824 . 81 ALA H H 7.65 0.015 1 825 . 81 ALA HA H 3.96 0.015 1 826 . 81 ALA HB H 1.41 0.015 1 827 . 81 ALA N N 121.2 0.2 1 828 . 82 GLU C C 179.61 0.15 1 829 . 82 GLU CA C 58.31 0.15 1 830 . 82 GLU CB C 28.65 0.15 1 831 . 82 GLU CG C 34.84 0.15 1 832 . 82 GLU H H 8.14 0.015 1 833 . 82 GLU HA H 4.16 0.015 1 834 . 82 GLU HB2 H 1.95 0.015 2 835 . 82 GLU HB3 H 2.32 0.015 2 836 . 82 GLU HG2 H 2.2 0.015 2 837 . 82 GLU HG3 H 2.69 0.015 2 838 . 82 GLU N N 118.88 0.2 1 839 . 83 MET C C 179.22 0.15 1 840 . 83 MET CA C 55.2 0.15 1 841 . 83 MET CB C 29.39 0.15 1 842 . 83 MET CE C 14.87 0.15 1 843 . 83 MET CG C 31.2 0.15 1 844 . 83 MET H H 8.33 0.015 1 845 . 83 MET HA H 4.5 0.015 1 846 . 83 MET HB2 H 2.21 0.015 1 847 . 83 MET HB3 H 1.73 0.015 1 848 . 83 MET HE H 2.04 0.015 1 849 . 83 MET HG2 H 2.08 0.015 1 850 . 83 MET HG3 H 2.08 0.015 1 851 . 83 MET N N 119.2 0.2 1 852 . 84 LYS C C 178.78 0.15 1 853 . 84 LYS CA C 60.32 0.15 1 854 . 84 LYS CB C 32.07 0.15 1 855 . 84 LYS CD C 29.64 0.15 1 856 . 84 LYS CE C 41.68 0.15 1 857 . 84 LYS CG C 25.7 0.15 1 858 . 84 LYS H H 9.12 0.015 1 859 . 84 LYS HA H 3.83 0.015 1 860 . 84 LYS HB2 H 1.67 0.015 1 861 . 84 LYS HB3 H 1.67 0.015 1 862 . 84 LYS HD2 H 1.41 0.015 1 863 . 84 LYS HD3 H 1.41 0.015 1 864 . 84 LYS HE2 H 2.57 0.015 2 865 . 84 LYS HE3 H 2.68 0.015 2 866 . 84 LYS HG2 H 1.17 0.015 2 867 . 84 LYS HG3 H 1.22 0.015 2 868 . 84 LYS N N 124.28 0.2 1 869 . 85 ALA C C 180.63 0.15 1 870 . 85 ALA CA C 55.23 0.15 1 871 . 85 ALA CB C 16.97 0.15 1 872 . 85 ALA H H 7.21 0.015 1 873 . 85 ALA HA H 3.89 0.015 1 874 . 85 ALA HB H 1.38 0.015 1 875 . 85 ALA N N 120.15 0.2 1 876 . 86 VAL C C 179.67 0.15 1 877 . 86 VAL CA C 65.25 0.15 1 878 . 86 VAL CB C 30.94 0.15 1 879 . 86 VAL CG1 C 22.14 0.15 1 880 . 86 VAL CG2 C 22.39 0.15 1 881 . 86 VAL H H 7.24 0.015 1 882 . 86 VAL HA H 3.1 0.015 1 883 . 86 VAL HB H 2.08 0.015 1 884 . 86 VAL HG1 H 0.03 0.015 1 885 . 86 VAL HG2 H 1.17 0.015 1 886 . 86 VAL N N 118.98 0.2 1 887 . 87 GLY C C 174.74 0.15 1 888 . 87 GLY CA C 48.04 0.15 1 889 . 87 GLY H H 8.15 0.015 1 890 . 87 GLY HA2 H 4.19 0.015 1 891 . 87 GLY HA3 H 2.4 0.015 1 892 . 87 GLY N N 112.39 0.2 1 893 . 88 VAL C C 180.35 0.15 1 894 . 88 VAL CA C 65.87 0.15 1 895 . 88 VAL CB C 31.21 0.15 1 896 . 88 VAL CG1 C 22.89 0.15 1 897 . 88 VAL CG2 C 22.89 0.15 1 898 . 88 VAL H H 8.09 0.015 1 899 . 88 VAL HA H 2.94 0.015 1 900 . 88 VAL HB H 1.85 0.015 1 901 . 88 VAL HG1 H 0.57 0.015 1 902 . 88 VAL HG2 H 0.74 0.015 1 903 . 88 VAL N N 121.81 0.2 1 904 . 89 ARG C C 177.42 0.15 1 905 . 89 ARG CA C 60.03 0.15 1 906 . 89 ARG CB C 29.22 0.15 1 907 . 89 ARG CD C 43.8 0.15 1 908 . 89 ARG CG C 29.23 0.15 1 909 . 89 ARG H H 6.94 0.015 1 910 . 89 ARG HA H 3.3 0.015 1 911 . 89 ARG HE H 9.27 0.015 1 912 . 89 ARG HB2 H 1.42 0.015 1 913 . 89 ARG HB3 H 1.07 0.015 1 914 . 89 ARG HD2 H 2.94 0.015 1 915 . 89 ARG HD3 H 2.94 0.015 1 916 . 89 ARG HG2 H 1.7 0.015 1 917 . 89 ARG HG3 H 1.7 0.015 1 918 . 89 ARG N N 118.54 0.2 1 919 . 89 ARG NE N 84.39 0.2 1 920 . 90 HIS C C 175.88 0.15 1 921 . 90 HIS CA C 58.04 0.15 1 922 . 90 HIS CB C 27.05 0.15 1 923 . 90 HIS CD2 C 122.95 0.15 1 924 . 90 HIS CE1 C 134.66 0.15 1 925 . 90 HIS H H 6.46 0.015 1 926 . 90 HIS HA H 2.19 0.015 1 927 . 90 HIS HB2 H 1.97 0.015 1 928 . 90 HIS HB3 H 1.52 0.015 1 929 . 90 HIS HD1 H 8.92 0.015 1 930 . 90 HIS HD2 H 1.15 0.015 1 931 . 90 HIS HE1 H 1.51 0.015 1 932 . 90 HIS N N 112.99 0.2 1 933 . 90 HIS ND1 N 162.28 0.2 1 934 . 90 HIS NE2 N 219.33 0.2 1 935 . 91 LYS C C 177.15 0.15 1 936 . 91 LYS CA C 59.76 0.15 1 937 . 91 LYS CB C 32.73 0.15 1 938 . 91 LYS CE C 41.43 0.15 1 939 . 91 LYS H H 6.92 0.015 1 940 . 91 LYS HA H 3.5 0.015 1 941 . 91 LYS HB2 H 1.38 0.015 1 942 . 91 LYS HB3 H 1.6 0.015 1 943 . 91 LYS HD2 H 1.59 0.015 1 944 . 91 LYS HD3 H 1.59 0.015 1 945 . 91 LYS HE2 H 2.86 0.015 1 946 . 91 LYS HE3 H 2.86 0.015 1 947 . 91 LYS N N 119.82 0.2 1 948 . 92 GLY C C 173.94 0.15 1 949 . 92 GLY CA C 43.9 0.15 1 950 . 92 GLY H H 6.54 0.015 1 951 . 92 GLY HA2 H 3.43 0.015 2 952 . 92 GLY HA3 H 4.21 0.015 2 953 . 92 GLY N N 100.66 0.2 1 954 . 93 TYR C C 176.19 0.15 1 955 . 93 TYR CA C 52.22 0.15 1 956 . 93 TYR CB C 38.41 0.15 1 957 . 93 TYR H H 6.54 0.015 1 958 . 93 TYR HA H 5.2 0.015 1 959 . 93 TYR HB2 H 1.94 0.015 1 960 . 93 TYR HB3 H 2.97 0.015 1 961 . 93 TYR N N 120.66 0.2 1 962 . 94 GLY C C 175.74 0.15 1 963 . 94 GLY CA C 46.49 0.15 1 964 . 94 GLY H H 9.36 0.015 1 965 . 94 GLY HA2 H 3.77 0.015 2 966 . 94 GLY HA3 H 4.72 0.015 2 967 . 94 GLY N N 108.75 0.2 1 968 . 95 ASN C C 176.45 0.15 1 969 . 95 ASN CA C 52.86 0.15 1 970 . 95 ASN CB C 37.31 0.15 1 971 . 95 ASN H H 8.84 0.015 1 972 . 95 ASN HA H 4.67 0.015 1 973 . 95 ASN HB2 H 3.1 0.015 2 974 . 95 ASN HB3 H 3.37 0.015 2 975 . 95 ASN HD21 H 7.77 0.015 1 976 . 95 ASN HD22 H 7.16 0.015 1 977 . 95 ASN N N 125.2 0.2 1 978 . 95 ASN ND2 N 109.32 0.2 1 979 . 96 LYS C C 175.63 0.15 1 980 . 96 LYS CA C 58.61 0.15 1 981 . 96 LYS CB C 29.01 0.15 1 982 . 96 LYS CE C 42.21 0.15 1 983 . 96 LYS CG C 25.54 0.15 1 984 . 96 LYS H H 8.86 0.015 1 985 . 96 LYS HA H 3.96 0.015 1 986 . 96 LYS HB2 H 1.99 0.015 1 987 . 96 LYS HB3 H 1.99 0.015 1 988 . 96 LYS HE2 H 2.62 0.015 1 989 . 96 LYS HE3 H 2.62 0.015 1 990 . 96 LYS N N 114.08 0.2 1 991 . 97 HIS C C 174.65 0.15 1 992 . 97 HIS CA C 53.82 0.15 1 993 . 97 HIS CB C 28.5 0.15 1 994 . 97 HIS H H 8.61 0.015 1 995 . 97 HIS HA H 4.93 0.015 1 996 . 97 HIS HB2 H 2.73 0.015 1 997 . 97 HIS HB3 H 3.4 0.015 1 998 . 97 HIS HD2 H 7.27 0.015 1 999 . 97 HIS N N 118.8 0.2 1 1000 . 97 HIS ND1 N 175.62 0.2 1 1001 . 97 HIS NE2 N 173.62 0.2 1 1002 . 98 ILE C C 174.52 0.15 1 1003 . 98 ILE CA C 65.08 0.15 1 1004 . 98 ILE CB C 36.95 0.15 1 1005 . 98 ILE CD1 C 15.04 0.15 1 1006 . 98 ILE CG1 C 29.12 0.15 1 1007 . 98 ILE CG2 C 17.59 0.15 1 1008 . 98 ILE H H 8.56 0.015 1 1009 . 98 ILE HA H 3.64 0.015 1 1010 . 98 ILE HB H 1.54 0.015 1 1011 . 98 ILE HD1 H 0.67 0.015 1 1012 . 98 ILE HG12 H 1.18 0.015 2 1013 . 98 ILE HG13 H 1.31 0.015 2 1014 . 98 ILE HG2 H 0.76 0.015 1 1015 . 98 ILE N N 123.34 0.2 1 1016 . 99 LYS C C 176.51 0.15 1 1017 . 99 LYS CA C 54.49 0.15 1 1018 . 99 LYS CB C 34.33 0.15 1 1019 . 99 LYS CD C 29.22 0.15 1 1020 . 99 LYS CE C 41.76 0.15 1 1021 . 99 LYS CG C 24.54 0.15 1 1022 . 99 LYS H H 6.15 0.015 1 1023 . 99 LYS HA H 4.42 0.015 1 1024 . 99 LYS HB2 H 0.18 0.015 1 1025 . 99 LYS HB3 H 1.86 0.015 1 1026 . 99 LYS HD2 H 1.52 0.015 1 1027 . 99 LYS HD3 H 1.52 0.015 1 1028 . 99 LYS HE2 H 2.95 0.015 1 1029 . 99 LYS HE3 H 2.95 0.015 1 1030 . 99 LYS HG2 H 1.19 0.015 2 1031 . 99 LYS HG3 H 1.32 0.015 2 1032 . 99 LYS N N 126.42 0.2 1 1033 . 100 ALA C C 180.56 0.15 1 1034 . 100 ALA CA C 55.01 0.15 1 1035 . 100 ALA CB C 18.4 0.15 1 1036 . 100 ALA H H 8.91 0.015 1 1037 . 100 ALA HA H 3.95 0.015 1 1038 . 100 ALA HB H 1.35 0.015 1 1039 . 100 ALA N N 124.28 0.2 1 1040 . 101 GLU C C 178.01 0.15 1 1041 . 101 GLU CA C 59.3 0.15 1 1042 . 101 GLU CB C 28.87 0.15 1 1043 . 101 GLU CG C 36.07 0.15 1 1044 . 101 GLU H H 9.49 0.015 1 1045 . 101 GLU HA H 4.33 0.015 1 1046 . 101 GLU HB2 H 2.11 0.015 1 1047 . 101 GLU HB3 H 2.11 0.015 1 1048 . 101 GLU HG2 H 2.13 0.015 2 1049 . 101 GLU HG3 H 2.29 0.015 2 1050 . 101 GLU N N 116.34 0.2 1 1051 . 102 TYR C C 176.93 0.15 1 1052 . 102 TYR CA C 55.78 0.15 1 1053 . 102 TYR CB C 37.29 0.15 1 1054 . 102 TYR H H 7.72 0.015 1 1055 . 102 TYR HA H 5.02 0.015 1 1056 . 102 TYR HB2 H 3.33 0.015 1 1057 . 102 TYR HB3 H 3.64 0.015 1 1058 . 102 TYR HD1 H 7.3 0.015 1 1059 . 102 TYR HD2 H 7.3 0.015 1 1060 . 102 TYR HE1 H 7.16 0.015 1 1061 . 102 TYR HE2 H 7.16 0.015 1 1062 . 102 TYR N N 117.84 0.2 1 1063 . 103 PHE C C 179.09 0.15 1 1064 . 103 PHE CA C 61.9 0.15 1 1065 . 103 PHE CB C 38.23 0.15 1 1066 . 103 PHE CZ C 129.27 0.15 1 1067 . 103 PHE CD1 C 132.22 0.15 1 1068 . 103 PHE CD2 C 132.22 0.15 1 1069 . 103 PHE CE1 C 132.41 0.15 1 1070 . 103 PHE CE2 C 132.41 0.15 1 1071 . 103 PHE H H 8.33 0.015 1 1072 . 103 PHE HA H 4.52 0.015 1 1073 . 103 PHE HZ H 5.89 0.015 1 1074 . 103 PHE HB2 H 3.53 0.015 1 1075 . 103 PHE HB3 H 3.43 0.015 1 1076 . 103 PHE HD1 H 8.01 0.015 1 1077 . 103 PHE HD2 H 8.01 0.015 1 1078 . 103 PHE HE1 H 7.17 0.015 1 1079 . 103 PHE HE2 H 7.17 0.015 1 1080 . 103 PHE N N 114.52 0.2 1 1081 . 104 GLU C C 176.16 0.15 1 1082 . 104 GLU CA C 60.92 0.15 1 1083 . 104 GLU CB C 26.73 0.15 1 1084 . 104 GLU CG C 35.45 0.15 1 1085 . 104 GLU H H 8.74 0.015 1 1086 . 104 GLU HA H 4.7 0.015 1 1087 . 104 GLU HB2 H 2.4 0.015 1 1088 . 104 GLU HB3 H 2.4 0.015 1 1089 . 104 GLU HG2 H 2.55 0.015 1 1090 . 104 GLU HG3 H 2.55 0.015 1 1091 . 104 GLU N N 124.29 0.2 1 1092 . 105 PRO C C 178.92 0.15 1 1093 . 105 PRO CA C 64.78 0.15 1 1094 . 105 PRO CB C 30.01 0.15 1 1095 . 105 PRO CD C 50.05 0.15 1 1096 . 105 PRO CG C 27.7 0.15 1 1097 . 105 PRO HA H 4.63 0.015 1 1098 . 105 PRO HB2 H 1.82 0.015 1 1099 . 105 PRO HB3 H 2.39 0.015 1 1100 . 105 PRO HD2 H 3.84 0.015 2 1101 . 105 PRO HD3 H 4.35 0.015 2 1102 . 105 PRO HG2 H 2.21 0.015 2 1103 . 105 PRO HG3 H 2.33 0.015 2 1104 . 106 LEU C C 177.5 0.15 1 1105 . 106 LEU CA C 57.78 0.15 1 1106 . 106 LEU CB C 40.46 0.15 1 1107 . 106 LEU CG C 26.85 0.15 1 1108 . 106 LEU CD1 C 26.47 0.15 1 1109 . 106 LEU CD2 C 22.32 0.15 1 1110 . 106 LEU H H 6.69 0.015 1 1111 . 106 LEU HA H 3.15 0.015 1 1112 . 106 LEU HG H 1.02 0.015 1 1113 . 106 LEU HB2 H 0.79 0.015 1 1114 . 106 LEU HB3 H 1.85 0.015 1 1115 . 106 LEU HD1 H 0.9 0.015 1 1116 . 106 LEU HD2 H -0.5 0.015 1 1117 . 106 LEU N N 120.5 0.2 1 1118 . 107 GLY C C 174.88 0.15 1 1119 . 107 GLY CA C 46.61 0.15 1 1120 . 107 GLY H H 7.67 0.015 1 1121 . 107 GLY HA2 H 2.49 0.015 1 1122 . 107 GLY HA3 H 3.45 0.015 1 1123 . 107 GLY N N 106.82 0.2 1 1124 . 108 ALA C C 181.16 0.15 1 1125 . 108 ALA CA C 55.07 0.15 1 1126 . 108 ALA CB C 17.72 0.15 1 1127 . 108 ALA H H 7.2 0.015 1 1128 . 108 ALA HA H 4.07 0.015 1 1129 . 108 ALA HB H 1.51 0.015 1 1130 . 108 ALA N N 122.07 0.2 1 1131 . 109 SER C C 176.68 0.15 1 1132 . 109 SER CA C 61.56 0.15 1 1133 . 109 SER CB C 62.95 0.15 1 1134 . 109 SER H H 7.48 0.015 1 1135 . 109 SER HA H 4.16 0.015 1 1136 . 109 SER HB2 H 3.74 0.015 1 1137 . 109 SER HB3 H 4.03 0.015 1 1138 . 109 SER N N 115.62 0.2 1 1139 . 110 LEU C C 177.53 0.15 1 1140 . 110 LEU CA C 58.39 0.15 1 1141 . 110 LEU CB C 40.77 0.15 1 1142 . 110 LEU CG C 26.51 0.15 1 1143 . 110 LEU CD1 C 22.96 0.15 1 1144 . 110 LEU CD2 C 23.61 0.15 1 1145 . 110 LEU H H 8.42 0.015 1 1146 . 110 LEU HA H 3.55 0.015 1 1147 . 110 LEU HG H 1.39 0.015 1 1148 . 110 LEU HB2 H 1.24 0.015 1 1149 . 110 LEU HB3 H 1.75 0.015 1 1150 . 110 LEU HD1 H 0.75 0.015 1 1151 . 110 LEU HD2 H 0.64 0.015 1 1152 . 110 LEU N N 126.1 0.2 1 1153 . 111 LEU C C 180.5 0.15 1 1154 . 111 LEU CA C 58.79 0.15 1 1155 . 111 LEU CB C 40.51 0.15 1 1156 . 111 LEU CG C 29.13 0.15 1 1157 . 111 LEU CD1 C 24.07 0.15 1 1158 . 111 LEU CD2 C 24.37 0.15 1 1159 . 111 LEU H H 8.28 0.015 1 1160 . 111 LEU HA H 3.81 0.015 1 1161 . 111 LEU HG H 1.72 0.015 1 1162 . 111 LEU HB2 H 1.68 0.015 1 1163 . 111 LEU HB3 H 1.52 0.015 1 1164 . 111 LEU HD1 H 0.87 0.015 1 1165 . 111 LEU HD2 H 0.89 0.015 1 1166 . 111 LEU N N 120.3 0.2 1 1167 . 112 SER C C 176.67 0.15 1 1168 . 112 SER CA C 60.97 0.15 1 1169 . 112 SER CB C 62.23 0.15 1 1170 . 112 SER H H 7.64 0.015 1 1171 . 112 SER HA H 4.16 0.015 1 1172 . 112 SER HB2 H 3.82 0.015 2 1173 . 112 SER HB3 H 3.87 0.015 2 1174 . 112 SER N N 114.14 0.2 1 1175 . 113 ALA C C 180.69 0.15 1 1176 . 113 ALA CA C 54.99 0.15 1 1177 . 113 ALA CB C 18.36 0.15 1 1178 . 113 ALA H H 7.82 0.015 1 1179 . 113 ALA HA H 4.1 0.015 1 1180 . 113 ALA HB H 1.33 0.015 1 1181 . 113 ALA N N 124.81 0.2 1 1182 . 114 MET C C 177.23 0.15 1 1183 . 114 MET CA C 60.59 0.15 1 1184 . 114 MET CB C 31.41 0.15 1 1185 . 114 MET CE C 17.14 0.15 1 1186 . 114 MET CG C 33.7 0.15 1 1187 . 114 MET H H 8.48 0.015 1 1188 . 114 MET HA H 3.54 0.015 1 1189 . 114 MET HB2 H 1.73 0.015 2 1190 . 114 MET HB3 H 1.93 0.015 2 1191 . 114 MET HE H 1.2 0.015 1 1192 . 114 MET HG2 H 1.67 0.015 2 1193 . 114 MET HG3 H 2.71 0.015 2 1194 . 114 MET N N 120.3 0.2 1 1195 . 115 GLU C C 177.79 0.15 1 1196 . 115 GLU CA C 59.28 0.15 1 1197 . 115 GLU CB C 29.04 0.15 1 1198 . 115 GLU CG C 36.1 0.15 1 1199 . 115 GLU H H 7.97 0.015 1 1200 . 115 GLU HA H 3.67 0.015 1 1201 . 115 GLU HB2 H 1.99 0.015 1 1202 . 115 GLU HB3 H 1.99 0.015 1 1203 . 115 GLU HG2 H 2.25 0.015 1 1204 . 115 GLU HG3 H 2.25 0.015 1 1205 . 115 GLU N N 119.63 0.2 1 1206 . 116 HIS C C 176.42 0.15 1 1207 . 116 HIS CA C 56.99 0.15 1 1208 . 116 HIS CB C 28.48 0.15 1 1209 . 116 HIS H H 8.13 0.015 1 1210 . 116 HIS HA H 4.44 0.015 1 1211 . 116 HIS HB2 H 3.25 0.015 2 1212 . 116 HIS HB3 H 3.3 0.015 2 1213 . 116 HIS HD2 H 7.28 0.015 1 1214 . 116 HIS N N 117.94 0.2 1 1215 . 116 HIS ND1 N 182.41 0.2 1 1216 . 116 HIS NE2 N 172.86 0.2 1 1217 . 117 ARG C C 177.23 0.15 1 1218 . 117 ARG CA C 58.85 0.15 1 1219 . 117 ARG CB C 30.37 0.15 1 1220 . 117 ARG CD C 43.59 0.15 1 1221 . 117 ARG CG C 26.93 0.15 1 1222 . 117 ARG H H 7.19 0.015 1 1223 . 117 ARG HA H 4.07 0.015 1 1224 . 117 ARG HE H 7.3 0.015 1 1225 . 117 ARG HB2 H 1.85 0.015 1 1226 . 117 ARG HB3 H 1.64 0.015 1 1227 . 117 ARG HG2 H 1.31 0.015 2 1228 . 117 ARG HG3 H 1.53 0.015 2 1229 . 117 ARG N N 115.82 0.2 1 1230 . 117 ARG NE N 86.05 0.2 1 1231 . 118 ILE C C 176.91 0.15 1 1232 . 118 ILE CA C 60.86 0.15 1 1233 . 118 ILE CB C 37.83 0.15 1 1234 . 118 ILE CD1 C 12.9 0.15 1 1235 . 118 ILE CG1 C 25.27 0.15 1 1236 . 118 ILE CG2 C 18.37 0.15 1 1237 . 118 ILE H H 7.77 0.015 1 1238 . 118 ILE HA H 4.52 0.015 1 1239 . 118 ILE HB H 2.05 0.015 1 1240 . 118 ILE HD1 H 0.62 0.015 1 1241 . 118 ILE HG12 H 1.11 0.015 1 1242 . 118 ILE HG13 H 1.11 0.015 1 1243 . 118 ILE HG2 H 0.61 0.015 1 1244 . 118 ILE N N 108.57 0.2 1 1245 . 119 GLY C C 176.35 0.15 1 1246 . 119 GLY CA C 46.97 0.15 1 1247 . 119 GLY H H 8.69 0.015 1 1248 . 119 GLY HA2 H 3.8 0.015 1 1249 . 119 GLY HA3 H 3.8 0.015 1 1250 . 119 GLY N N 115.76 0.2 1 1251 . 120 GLY C C 175.13 0.15 1 1252 . 120 GLY CA C 45.91 0.15 1 1253 . 120 GLY H H 9.03 0.015 1 1254 . 120 GLY HA2 H 3.84 0.015 1 1255 . 120 GLY HA3 H 3.84 0.015 1 1256 . 120 GLY N N 114.03 0.2 1 1257 . 121 LYS C C 178.04 0.15 1 1258 . 121 LYS CA C 58.02 0.15 1 1259 . 121 LYS CB C 32.43 0.15 1 1260 . 121 LYS CE C 42.03 0.15 1 1261 . 121 LYS CG C 26.02 0.15 1 1262 . 121 LYS H H 7.45 0.015 1 1263 . 121 LYS HA H 4.14 0.015 1 1264 . 121 LYS HB2 H 1.55 0.015 1 1265 . 121 LYS HB3 H 1.75 0.015 1 1266 . 121 LYS HD2 H 1.64 0.015 1 1267 . 121 LYS HD3 H 1.64 0.015 1 1268 . 121 LYS HE2 H 2.95 0.015 1 1269 . 121 LYS HE3 H 2.95 0.015 1 1270 . 121 LYS HG2 H 1.41 0.015 2 1271 . 121 LYS HG3 H 1.56 0.015 2 1272 . 121 LYS N N 118.12 0.2 1 1273 . 122 MET C C 173.6 0.15 1 1274 . 122 MET CA C 53.23 0.15 1 1275 . 122 MET CB C 29.46 0.15 1 1276 . 122 MET CE C 18.76 0.15 1 1277 . 122 MET CG C 33.8 0.15 1 1278 . 122 MET H H 8.42 0.015 1 1279 . 122 MET HA H 4.66 0.015 1 1280 . 122 MET HB2 H 1.34 0.015 1 1281 . 122 MET HB3 H 2.61 0.015 1 1282 . 122 MET HE H 1.79 0.015 1 1283 . 122 MET HG2 H 2.29 0.015 1 1284 . 122 MET HG3 H 2.29 0.015 1 1285 . 122 MET N N 121.71 0.2 1 1286 . 123 ASN C C 174.43 0.15 1 1287 . 123 ASN CA C 51.22 0.15 1 1288 . 123 ASN CB C 37.78 0.15 1 1289 . 123 ASN H H 7.19 0.015 1 1290 . 123 ASN HA H 4.68 0.015 1 1291 . 123 ASN HB2 H 3.44 0.015 1 1292 . 123 ASN HB3 H 3.00 0.015 1 1293 . 123 ASN HD21 H 7.8 0.015 1 1294 . 123 ASN HD22 H 6.73 0.015 1 1295 . 123 ASN N N 121.53 0.2 1 1296 . 123 ASN ND2 N 110.66 0.2 1 1297 . 124 ALA C C 180.16 0.15 1 1298 . 124 ALA CA C 56.3 0.15 1 1299 . 124 ALA CB C 17.76 0.15 1 1300 . 124 ALA H H 8.56 0.015 1 1301 . 124 ALA HA H 3.98 0.015 1 1302 . 124 ALA HB H 1.45 0.015 1 1303 . 124 ALA N N 121.58 0.2 1 1304 . 125 ALA C C 181.00 0.15 1 1305 . 125 ALA CA C 54.81 0.15 1 1306 . 125 ALA CB C 17.82 0.15 1 1307 . 125 ALA H H 8.24 0.015 1 1308 . 125 ALA HA H 4.23 0.015 1 1309 . 125 ALA HB H 1.44 0.015 1 1310 . 125 ALA N N 119.64 0.2 1 1311 . 126 ALA C C 178.97 0.15 1 1312 . 126 ALA CA C 55.5 0.15 1 1313 . 126 ALA CB C 18.73 0.15 1 1314 . 126 ALA H H 8.26 0.015 1 1315 . 126 ALA HA H 4.31 0.015 1 1316 . 126 ALA HB H 1.81 0.015 1 1317 . 126 ALA N N 123.09 0.2 1 1318 . 127 LYS C C 179.09 0.15 1 1319 . 127 LYS CA C 60.47 0.15 1 1320 . 127 LYS CB C 31.79 0.15 1 1321 . 127 LYS CD C 29.02 0.15 1 1322 . 127 LYS CE C 41.97 0.15 1 1323 . 127 LYS CG C 27.19 0.15 1 1324 . 127 LYS H H 8.92 0.015 1 1325 . 127 LYS HA H 4.06 0.015 1 1326 . 127 LYS HB2 H 1.92 0.015 1 1327 . 127 LYS HB3 H 1.85 0.015 1 1328 . 127 LYS HD2 H 1.55 0.015 2 1329 . 127 LYS HD3 H 1.65 0.015 2 1330 . 127 LYS HE2 H 2.82 0.015 1 1331 . 127 LYS HE3 H 2.82 0.015 1 1332 . 127 LYS HG2 H 1.29 0.015 2 1333 . 127 LYS HG3 H 1.49 0.015 2 1334 . 127 LYS N N 119.77 0.2 1 1335 . 128 ASP C C 178.4 0.15 1 1336 . 128 ASP CA C 57.24 0.15 1 1337 . 128 ASP CB C 41.4 0.15 1 1338 . 128 ASP H H 8.03 0.015 1 1339 . 128 ASP HA H 4.41 0.015 1 1340 . 128 ASP HB2 H 2.67 0.015 1 1341 . 128 ASP HB3 H 2.78 0.015 1 1342 . 128 ASP N N 119.19 0.2 1 1343 . 129 ALA C C 179.00 0.15 1 1344 . 129 ALA CA C 55.51 0.15 1 1345 . 129 ALA CB C 18.9 0.15 1 1346 . 129 ALA H H 8.2 0.015 1 1347 . 129 ALA HA H 3.89 0.015 1 1348 . 129 ALA HB H 1.52 0.015 1 1349 . 129 ALA N N 122.5 0.2 1 1350 . 130 TRP C C 179.25 0.15 1 1351 . 130 TRP CA C 61.23 0.15 1 1352 . 130 TRP CB C 28.76 0.15 1 1353 . 130 TRP CD1 C 125.21 0.15 1 1354 . 130 TRP CH2 C 125.17 0.15 1 1355 . 130 TRP CZ2 C 115.72 0.15 1 1356 . 130 TRP H H 9.04 0.015 1 1357 . 130 TRP HA H 4.27 0.015 1 1358 . 130 TRP HB2 H 3.3 0.015 1 1359 . 130 TRP HB3 H 3.17 0.015 1 1360 . 130 TRP HD1 H 7.15 0.015 1 1361 . 130 TRP HE1 H 10.6 0.015 1 1362 . 130 TRP HE3 H 7.66 0.015 1 1363 . 130 TRP HH2 H 7.05 0.015 1 1364 . 130 TRP HZ2 H 7.65 0.015 1 1365 . 130 TRP HZ3 H 6.7 0.015 1 1366 . 130 TRP N N 117.45 0.2 1 1367 . 130 TRP NE1 N 128.21 0.2 1 1368 . 131 ALA C C 181.2 0.15 1 1369 . 131 ALA CA C 57.61 0.15 1 1370 . 131 ALA CB C 17.49 0.15 1 1371 . 131 ALA H H 8.53 0.015 1 1372 . 131 ALA HA H 4.31 0.015 1 1373 . 131 ALA HB H 1.6 0.015 1 1374 . 131 ALA N N 123.47 0.2 1 1375 . 132 ALA C C 180.22 0.15 1 1376 . 132 ALA CA C 54.81 0.15 1 1377 . 132 ALA CB C 17.82 0.15 1 1378 . 132 ALA H H 7.74 0.015 1 1379 . 132 ALA HA H 4.23 0.015 1 1380 . 132 ALA HB H 1.44 0.015 1 1381 . 132 ALA N N 123.01 0.2 1 1382 . 133 ALA C C 179.48 0.15 1 1383 . 133 ALA CA C 55.38 0.15 1 1384 . 133 ALA CB C 17.63 0.15 1 1385 . 133 ALA H H 9.04 0.015 1 1386 . 133 ALA HA H 3.95 0.015 1 1387 . 133 ALA HB H 1.25 0.015 1 1388 . 133 ALA N N 122.35 0.2 1 1389 . 134 TYR C C 179.07 0.15 1 1390 . 134 TYR CA C 62.77 0.15 1 1391 . 134 TYR CB C 37.93 0.15 1 1392 . 134 TYR H H 9.65 0.015 1 1393 . 134 TYR HA H 4.14 0.015 1 1394 . 134 TYR HB2 H 3.28 0.015 1 1395 . 134 TYR HB3 H 3.28 0.015 1 1396 . 134 TYR HD1 H 7.19 0.015 1 1397 . 134 TYR HD2 H 7.19 0.015 1 1398 . 134 TYR N N 118.15 0.2 1 1399 . 135 ALA C C 179.85 0.15 1 1400 . 135 ALA CA C 56.06 0.15 1 1401 . 135 ALA CB C 17.39 0.15 1 1402 . 135 ALA H H 8.53 0.015 1 1403 . 135 ALA HA H 3.96 0.015 1 1404 . 135 ALA HB H 1.62 0.015 1 1405 . 135 ALA N N 125.98 0.2 1 1406 . 136 ASP C C 178.77 0.15 1 1407 . 136 ASP CA C 56.84 0.15 1 1408 . 136 ASP CB C 39.44 0.15 1 1409 . 136 ASP H H 7.93 0.015 1 1410 . 136 ASP HA H 4.4 0.015 1 1411 . 136 ASP HB2 H 2.69 0.015 1 1412 . 136 ASP HB3 H 2.53 0.015 1 1413 . 136 ASP N N 120.34 0.2 1 1414 . 137 ILE C C 177.54 0.15 1 1415 . 137 ILE CA C 65.46 0.15 1 1416 . 137 ILE CB C 39.51 0.15 1 1417 . 137 ILE CD1 C 13.57 0.15 1 1418 . 137 ILE CG1 C 29.32 0.15 1 1419 . 137 ILE CG2 C 16.35 0.15 1 1420 . 137 ILE H H 8.84 0.015 1 1421 . 137 ILE HA H 3.63 0.015 1 1422 . 137 ILE HB H 1.81 0.015 1 1423 . 137 ILE HD1 H 0.89 0.015 1 1424 . 137 ILE HG12 H 1.98 0.015 1 1425 . 137 ILE HG13 H 1.98 0.015 1 1426 . 137 ILE HG2 H 1.16 0.015 1 1427 . 137 ILE N N 121.17 0.2 1 1428 . 138 SER C C 176.03 0.15 1 1429 . 138 SER CA C 61.16 0.15 1 1430 . 138 SER CB C 62.18 0.15 1 1431 . 138 SER H H 8.93 0.015 1 1432 . 138 SER HA H 3.81 0.015 1 1433 . 138 SER HB2 H 3.5 0.015 1 1434 . 138 SER HB3 H 3.5 0.015 1 1435 . 138 SER N N 114.04 0.2 1 1436 . 139 GLY C C 176.29 0.15 1 1437 . 139 GLY CA C 46.67 0.15 1 1438 . 139 GLY H H 8.02 0.015 1 1439 . 139 GLY HA2 H 3.54 0.015 1 1440 . 139 GLY HA3 H 3.87 0.015 1 1441 . 139 GLY N N 113.04 0.2 1 1442 . 140 ALA C C 178.9 0.15 1 1443 . 140 ALA CA C 54.54 0.15 1 1444 . 140 ALA CB C 19.69 0.15 1 1445 . 140 ALA H H 7.41 0.015 1 1446 . 140 ALA HA H 4.04 0.015 1 1447 . 140 ALA HB H 1.51 0.015 1 1448 . 140 ALA N N 125.1 0.2 1 1449 . 141 LEU C C 180.23 0.15 1 1450 . 141 LEU CA C 59.51 0.15 1 1451 . 141 LEU CB C 42.28 0.15 1 1452 . 141 LEU CG C 26.97 0.15 1 1453 . 141 LEU CD1 C 26.84 0.15 1 1454 . 141 LEU CD2 C 22.99 0.15 1 1455 . 141 LEU H H 7.19 0.015 1 1456 . 141 LEU HA H 3.62 0.015 1 1457 . 141 LEU HG H 0.29 0.015 1 1458 . 141 LEU HB2 H 1.23 0.015 1 1459 . 141 LEU HB3 H 1.23 0.015 1 1460 . 141 LEU HD1 H -0.72 0.015 2 1461 . 141 LEU HD2 H -0.77 0.015 2 1462 . 141 LEU N N 121.88 0.2 1 1463 . 142 ILE C C 176.57 0.15 1 1464 . 142 ILE CA C 65.04 0.15 1 1465 . 142 ILE CB C 37.49 0.15 1 1466 . 142 ILE CD1 C 13.48 0.15 1 1467 . 142 ILE CG1 C 30.15 0.15 1 1468 . 142 ILE CG2 C 17.63 0.15 1 1469 . 142 ILE H H 8.74 0.015 1 1470 . 142 ILE HA H 2.75 0.015 1 1471 . 142 ILE HB H 1.45 0.015 1 1472 . 142 ILE HD1 H 0.41 0.015 1 1473 . 142 ILE HG12 H 0.61 0.015 2 1474 . 142 ILE HG13 H -0.27 0.015 2 1475 . 142 ILE HG2 H 0.49 0.015 1 1476 . 142 ILE N N 122.74 0.2 1 1477 . 143 SER C C 177.25 0.15 1 1478 . 143 SER CA C 60.94 0.15 1 1479 . 143 SER CB C 61.99 0.15 1 1480 . 143 SER H H 7.71 0.015 1 1481 . 143 SER HA H 4.03 0.015 1 1482 . 143 SER HB2 H 3.8 0.015 1 1483 . 143 SER HB3 H 3.8 0.015 1 1484 . 143 SER N N 115.12 0.2 1 1485 . 144 GLY C C 175.59 0.15 1 1486 . 144 GLY CA C 46.62 0.15 1 1487 . 144 GLY H H 7.57 0.015 1 1488 . 144 GLY HA2 H 3.57 0.015 2 1489 . 144 GLY HA3 H 4.13 0.015 2 1490 . 144 GLY N N 108.68 0.2 1 1491 . 145 LEU C C 178.15 0.15 1 1492 . 145 LEU CA C 57.33 0.15 1 1493 . 145 LEU CB C 42.84 0.15 1 1494 . 145 LEU CG C 25.68 0.15 1 1495 . 145 LEU CD1 C 22.69 0.15 1 1496 . 145 LEU CD2 C 25.43 0.15 1 1497 . 145 LEU H H 8.05 0.015 1 1498 . 145 LEU HA H 3.48 0.015 1 1499 . 145 LEU HG H 1.15 0.015 1 1500 . 145 LEU HB2 H 0.65 0.015 1 1501 . 145 LEU HB3 H 1.62 0.015 1 1502 . 145 LEU HD1 H 0.24 0.015 2 1503 . 145 LEU HD2 H 0.28 0.015 2 1504 . 145 LEU N N 126.78 0.2 1 1505 . 146 GLN C C 175.11 0.15 1 1506 . 146 GLN CA C 55.4 0.15 1 1507 . 146 GLN CB C 27.31 0.15 1 1508 . 146 GLN CG C 33.94 0.15 1 1509 . 146 GLN H H 7.87 0.015 1 1510 . 146 GLN HA H 4.16 0.015 1 1511 . 146 GLN HB2 H 1.96 0.015 1 1512 . 146 GLN HB3 H 1.96 0.015 1 1513 . 146 GLN HG2 H 2.1 0.015 2 1514 . 146 GLN HG3 H 2.27 0.015 2 1515 . 146 GLN HE21 H 7.37 0.015 1 1516 . 146 GLN HE22 H 6.75 0.015 1 1517 . 146 GLN N N 115.3 0.2 1 1518 . 146 GLN NE2 N 110.8 0.2 1 1519 . 147 SER C C 178.71 0.15 1 1520 . 147 SER CA C 60.63 0.15 1 1521 . 147 SER CB C 64.12 0.15 1 1522 . 147 SER H H 7.07 0.015 1 1523 . 147 SER HA H 3.94 0.015 1 1524 . 147 SER HB2 H 3.85 0.015 1 1525 . 147 SER HB3 H 3.85 0.015 1 1526 . 147 SER N N 120.79 0.2 1 stop_ save_ save_chemical_shift_assignment_two _Saveframe_category assigned_chemical_shifts _Details '1H shifts of heme component of GMH4CO' _Sample_conditions_label $sample_conditions_one _Chem_shift_reference_set_label $chem_shift_reference_one _Mol_system_component_name Heme _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 HEM HHA H 9.456 0.015 1 2 . 1 HEM HHB H 9.381 0.015 1 3 . 1 HEM HHC H 9.629 0.015 1 4 . 1 HEM HHD H 9.749 0.015 1 5 . 1 HEM HAB H 6.862 0.015 1 6 . 1 HEM HAC H 8.2 0.015 1 7 . 1 HEM HAA1 H 3.34 0.015 2 8 . 1 HEM HAA2 H 3.688 0.015 2 9 . 1 HEM HAD1 H 4.121 0.015 2 10 . 1 HEM HAD2 H 4.245 0.015 2 11 . 1 HEM HBA1 H 2.219 0.015 2 12 . 1 HEM HBA2 H 2.29 0.015 2 13 . 1 HEM HBB1 H 5.286 0.015 1 14 . 1 HEM HBB2 H 5.55 0.015 1 15 . 1 HEM HBC1 H 5.695 0.015 1 16 . 1 HEM HBC2 H 6.142 0.015 1 17 . 1 HEM HBD1 H 3.394 0.015 2 18 . 1 HEM HBD2 H 3.591 0.015 2 19 . 1 HEM HMA H 3.432 0.015 1 20 . 1 HEM HMB H 2.59 0.015 1 21 . 1 HEM HMC H 3.757 0.015 1 22 . 1 HEM HMD H 3.591 0.015 1 stop_ save_