data_16040 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of onconase C87A/C104A ; _BMRB_accession_number 16040 _BMRB_flat_file_name bmr16040.str _Entry_type original _Submission_date 2008-11-21 _Accession_date 2008-11-21 _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 Weininger Ulrich . . 2 Schulenburg Cindy . . 3 Arnold Ulrich . . 4 Ulbrich-Hofmann Renate . . 5 Balbach Jochen . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 630 "15N chemical shifts" 109 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2010-05-27 update BMRB 'edit entity/assembly name' 2010-04-26 update BMRB 'update atom names of PCA' 2009-11-02 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'The folding pathway of onconase is directed by a conserved intermediate' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 19655705 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Schulenburg Cindy . . 2 Low Christian . . 3 Weininger Ulrich . . 4 Mrestani-Klaus Carmen . . 5 Hofmann Hagen . . 6 Balbach Jochen . . 7 Ulbrich-Hofmann Renate . . 8 Arnold Ulrich . . stop_ _Journal_abbreviation Biochemistry _Journal_volume 48 _Journal_issue 35 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 8449 _Page_last 8457 _Year 2009 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'onconase C87A/C104A' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label 'onconase C87A/C104A' $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common 'onconase C87A/C104A' _Molecular_mass 11781.603 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 104 _Mol_residue_sequence ; XDWLTFQKKHITNTRDVDCD NIMSTNLFHCKDKNTFIYSR PEPVKAICKGIIASKNVLTT SEFYLSDCNVTSRPCKYKLK KSTNKFAVTCENQAPVHFVG VGSA ; loop_ _Residue_seq_code _Residue_label 1 PCA 2 ASP 3 TRP 4 LEU 5 THR 6 PHE 7 GLN 8 LYS 9 LYS 10 HIS 11 ILE 12 THR 13 ASN 14 THR 15 ARG 16 ASP 17 VAL 18 ASP 19 CYS 20 ASP 21 ASN 22 ILE 23 MET 24 SER 25 THR 26 ASN 27 LEU 28 PHE 29 HIS 30 CYS 31 LYS 32 ASP 33 LYS 34 ASN 35 THR 36 PHE 37 ILE 38 TYR 39 SER 40 ARG 41 PRO 42 GLU 43 PRO 44 VAL 45 LYS 46 ALA 47 ILE 48 CYS 49 LYS 50 GLY 51 ILE 52 ILE 53 ALA 54 SER 55 LYS 56 ASN 57 VAL 58 LEU 59 THR 60 THR 61 SER 62 GLU 63 PHE 64 TYR 65 LEU 66 SER 67 ASP 68 CYS 69 ASN 70 VAL 71 THR 72 SER 73 ARG 74 PRO 75 CYS 76 LYS 77 TYR 78 LYS 79 LEU 80 LYS 81 LYS 82 SER 83 THR 84 ASN 85 LYS 86 PHE 87 ALA 88 VAL 89 THR 90 CYS 91 GLU 92 ASN 93 GLN 94 ALA 95 PRO 96 VAL 97 HIS 98 PHE 99 VAL 100 GLY 101 VAL 102 GLY 103 SER 104 ALA stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-10-07 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 4371 "Recombinant Onconase/ranpirnase" 98.08 105 98.04 99.02 8.95e-67 PDB 1ONC "The Refined 1.7 Angstroms X-Ray Crystallographic Structure Of P-30, An Amphibian Ribonuclease With Anti-Tumor Activity" 98.08 104 99.02 99.02 3.47e-67 PDB 1PU3 "The Solution Nmr Structure And Dynamics Of A Recombinant Onconase With Altered N-Terminal And Met23 Residues" 98.08 105 98.04 99.02 8.95e-67 PDB 1YV4 "X-Ray Structure Of M23l Onconase At 100k" 98.08 104 98.04 99.02 1.23e-66 PDB 1YV6 "X-Ray Structure Of M23l Onconase At 298k" 98.08 104 98.04 99.02 1.23e-66 PDB 1YV7 "X-Ray Structure Of (C87s,Des103-104) Onconase" 97.12 102 99.01 100.00 3.37e-67 PDB 2GMK "Crystal Structure Of Onconase Double Mutant With Spontaneously-Assembled (Amp) 4 Stack" 98.08 104 97.06 97.06 1.42e-65 PDB 2I5S "Crystal Structure Of Onconase With Bound Nucleic Acid" 98.08 104 99.02 99.02 3.47e-67 PDB 2KB6 "Solution Structure Of Onconase C87aC104A" 99.04 104 100.00 100.00 3.67e-69 PDB 3FD7 "Crystal Structure Of Onconase C87aC104A-Onc" 99.04 104 100.00 100.00 3.67e-69 PDB 3HG6 "Crystal Structure Of The Recombinant Onconase From Rana Pipiens" 98.08 104 99.02 99.02 3.47e-67 PDB 3PHN "Crystal Structure Of Wild-Type Onconase With Resolution 1.46 A" 98.08 104 99.02 99.02 3.47e-67 PDB 3SNF "Onconase, Atomic Resolution Crystal Structure" 98.08 104 99.02 99.02 3.47e-67 PDB 3U00 "Crystal Structure Of Wild-Type Onconase At 1.65 A Resolution" 98.08 104 99.02 99.02 3.47e-67 PDB 3U01 "Crystal Structure Of Onconase Double Mutant C30a/c75a At 1.12 A Resolution" 98.08 104 97.06 97.06 4.26e-65 GB AAL54383 "onconase precursor [Rana pipiens]" 98.08 127 99.02 99.02 2.67e-67 SP P22069 "RecName: Full=Protein P-30; AltName: Full=Onconase" 98.08 104 99.02 99.02 2.95e-67 stop_ save_ ###################### # Polymer residues # ###################### save_chem_comp_PCA _Saveframe_category polymer_residue _Mol_type 'L-peptide linking' _Name_common 'PYROGLUTAMIC ACID' _BMRB_code . _PDB_code PCA _Standard_residue_derivative PCA _Molecular_mass 129.114 _Mol_paramagnetic . _Details ; Information obtained from PDB's Chemical Component Dictionary at http://wwpdb-remediation.rutgers.edu/downloads.html Downloaded on Fri Feb 15 20:23:05 2008 ; loop_ _Atom_name _PDB_atom_name _Atom_type _Atom_chirality _Atom_charge _Atom_oxidation_number _Atom_unpaired_electrons C C C N 0 . ? CA CA C S 0 . ? CB CB C N 0 . ? CD CD C N 0 . ? CG CG C N 0 . ? H H H N 0 . ? HA HA H N 0 . ? HB2 HB2 H N 0 . ? HB3 HB3 H N 0 . ? HG2 HG2 H N 0 . ? HG3 HG3 H N 0 . ? HXT HXT H N 0 . ? N N N N 0 . ? O O O N 0 . ? OE OE O N 0 . ? OXT OXT O N 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 N CA ? ? SING N CD ? ? SING N H ? ? SING CA CB ? ? SING CA C ? ? SING CA HA ? ? SING CB CG ? ? SING CB HB2 ? ? SING CB HB3 ? ? SING CG CD ? ? SING CG HG2 ? ? SING CG HG3 ? ? DOUB CD OE ? ? DOUB C O ? ? SING C OXT ? ? SING OXT HXT ? ? stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $entity 'northern leopard frog' 8404 Eukaryota Metazoa rana pipiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'recombinant technology' . Escherichia coli 'BL21 (DE3)' pET-26b(+) stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 1.0 mM [U-15N] H2O 90 % 'natural abundance' D2O 10 % 'natural abundance' 'sodium phosphate' 50 mM 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name ARIA _Version . loop_ _Vendor _Address _Electronic_address 'Linge, O'Donoghue and Nilges' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 600 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-15N_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-15N HSQC' _Sample_label $sample_1 save_ save_3D_1H-15N_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N NOESY' _Sample_label $sample_1 save_ save_3D_1H-15N_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '3D 1H-15N TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units 'ionic strength' 50 . mM pH 7.0 . pH pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details . loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 DSS N 15 'methyl protons' ppm 0.00 . indirect . . . 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-15N HSQC' '3D 1H-15N NOESY' '3D 1H-15N TOCSY' '2D 1H-1H NOESY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name 'onconase C87A/C104A' _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 PCA HA H 3.939 0.010 1 2 1 1 PCA HB2 H 1.613 0.010 2 3 1 1 PCA HB3 H 2.104 0.010 2 4 1 1 PCA HG2 H 2.455 0.010 2 5 1 1 PCA HG3 H 2.665 0.010 2 6 1 1 PCA H H 8.154 0.010 1 7 1 1 PCA N N 123.554 0.010 1 8 2 2 ASP H H 7.871 0.010 1 9 2 2 ASP HA H 4.626 0.010 1 10 2 2 ASP HB2 H 2.971 0.010 2 11 2 2 ASP HB3 H 2.972 0.010 2 12 2 2 ASP N N 114.213 0.010 1 13 3 3 TRP H H 9.300 0.010 1 14 3 3 TRP HA H 5.398 0.010 1 15 3 3 TRP HB2 H 3.133 0.010 2 16 3 3 TRP HB3 H 3.238 0.010 2 17 3 3 TRP HD1 H 7.197 0.010 1 18 3 3 TRP HE1 H 10.385 0.010 1 19 3 3 TRP HE3 H 7.273 0.010 1 20 3 3 TRP HH2 H 7.125 0.010 1 21 3 3 TRP HZ2 H 7.273 0.010 1 22 3 3 TRP HZ3 H 7.125 0.010 1 23 3 3 TRP N N 123.555 0.010 1 24 3 3 TRP NE1 N 130.553 0.010 1 25 4 4 LEU H H 8.275 0.010 1 26 4 4 LEU HA H 3.677 0.010 1 27 4 4 LEU HB2 H 1.475 0.010 2 28 4 4 LEU HB3 H 1.635 0.010 2 29 4 4 LEU HD1 H 0.790 0.010 1 30 4 4 LEU HD2 H 0.789 0.010 1 31 4 4 LEU HG H 1.505 0.010 1 32 4 4 LEU N N 120.894 0.010 1 33 5 5 THR H H 8.719 0.010 1 34 5 5 THR HA H 3.799 0.010 1 35 5 5 THR HB H 3.580 0.010 1 36 5 5 THR HG2 H 1.112 0.010 1 37 5 5 THR N N 117.567 0.010 1 38 6 6 PHE H H 8.735 0.010 1 39 6 6 PHE HA H 4.139 0.010 1 40 6 6 PHE HB2 H 3.009 0.010 2 41 6 6 PHE HB3 H 3.483 0.010 2 42 6 6 PHE HD1 H 6.963 0.010 3 43 6 6 PHE HD2 H 6.963 0.010 3 44 6 6 PHE HE1 H 6.962 0.010 3 45 6 6 PHE HE2 H 6.962 0.010 3 46 6 6 PHE HZ H 6.264 0.010 1 47 6 6 PHE N N 122.982 0.010 1 48 7 7 GLN H H 8.053 0.010 1 49 7 7 GLN HA H 3.456 0.010 1 50 7 7 GLN HB2 H 1.707 0.010 2 51 7 7 GLN HB3 H 1.708 0.010 2 52 7 7 GLN HE21 H 6.560 0.010 2 53 7 7 GLN HE22 H 4.402 0.010 2 54 7 7 GLN HG2 H 2.121 0.010 2 55 7 7 GLN HG3 H 2.122 0.010 2 56 7 7 GLN N N 117.062 0.010 1 57 7 7 GLN NE2 N 107.922 0.010 1 58 8 8 LYS H H 7.366 0.010 1 59 8 8 LYS HA H 3.845 0.010 1 60 8 8 LYS HB2 H 1.659 0.010 2 61 8 8 LYS HB3 H 1.744 0.010 2 62 8 8 LYS HD2 H 1.512 0.010 2 63 8 8 LYS HD3 H 1.513 0.010 2 64 8 8 LYS HE2 H 2.759 0.010 2 65 8 8 LYS HE3 H 2.759 0.010 2 66 8 8 LYS HG2 H 1.354 0.010 2 67 8 8 LYS HG3 H 1.355 0.010 2 68 8 8 LYS HZ H 7.341 0.010 1 69 8 8 LYS N N 117.944 0.010 1 70 9 9 LYS H H 7.996 0.010 1 71 9 9 LYS HA H 3.969 0.010 1 72 9 9 LYS HB2 H 1.220 0.010 2 73 9 9 LYS HB3 H 1.221 0.010 2 74 9 9 LYS HD2 H 1.166 0.010 2 75 9 9 LYS HD3 H 1.167 0.010 2 76 9 9 LYS HG2 H 0.831 0.010 2 77 9 9 LYS HG3 H 0.832 0.010 2 78 9 9 LYS N N 115.014 0.010 1 79 10 10 HIS H H 7.785 0.010 1 80 10 10 HIS HA H 4.536 0.010 1 81 10 10 HIS HB2 H 1.637 0.010 2 82 10 10 HIS HB3 H 2.526 0.010 2 83 10 10 HIS HD2 H 7.834 0.010 1 84 10 10 HIS HE1 H 6.993 0.010 1 85 10 10 HIS N N 107.185 0.010 1 86 11 11 ILE H H 8.179 0.010 1 87 11 11 ILE HA H 5.064 0.010 1 88 11 11 ILE HB H 2.149 0.010 1 89 11 11 ILE HD1 H 0.365 0.010 1 90 11 11 ILE HG12 H 1.246 0.010 2 91 11 11 ILE HG13 H 1.562 0.010 2 92 11 11 ILE HG2 H 0.978 0.010 1 93 11 11 ILE N N 121.378 0.010 1 94 12 12 THR H H 8.546 0.010 1 95 12 12 THR HA H 5.002 0.010 1 96 12 12 THR HB H 3.647 0.010 1 97 12 12 THR HG2 H 1.001 0.010 1 98 12 12 THR N N 120.322 0.010 1 99 13 13 ASN H H 8.263 0.010 1 100 13 13 ASN HA H 4.827 0.010 1 101 13 13 ASN HB2 H 2.735 0.010 2 102 13 13 ASN HB3 H 2.992 0.010 2 103 13 13 ASN HD21 H 7.527 0.010 2 104 13 13 ASN HD22 H 6.750 0.010 2 105 13 13 ASN N N 123.517 0.010 1 106 13 13 ASN ND2 N 111.421 0.010 1 107 14 14 THR H H 7.878 0.010 1 108 14 14 THR HA H 4.395 0.010 1 109 14 14 THR HB H 3.830 0.010 1 110 14 14 THR HG2 H 0.723 0.010 1 111 14 14 THR N N 113.563 0.010 1 112 15 15 ARG H H 8.545 0.010 1 113 15 15 ARG HA H 3.448 0.010 1 114 15 15 ARG HB2 H 1.257 0.010 2 115 15 15 ARG HB3 H 1.258 0.010 2 116 15 15 ARG HD2 H 3.459 0.010 2 117 15 15 ARG HD3 H 3.460 0.010 2 118 15 15 ARG HE H 8.163 0.010 1 119 15 15 ARG HG2 H 1.538 0.010 2 120 15 15 ARG HG3 H 1.671 0.010 2 121 15 15 ARG N N 126.331 0.010 1 122 16 16 ASP H H 7.846 0.010 1 123 16 16 ASP HA H 4.512 0.010 1 124 16 16 ASP HB2 H 2.128 0.010 2 125 16 16 ASP HB3 H 2.304 0.010 2 126 16 16 ASP N N 121.932 0.010 1 127 17 17 VAL H H 6.499 0.010 1 128 17 17 VAL HA H 2.954 0.010 1 129 17 17 VAL HB H 1.215 0.010 1 130 17 17 VAL HG1 H 0.328 0.010 1 131 17 17 VAL HG2 H -0.171 0.010 1 132 17 17 VAL N N 121.499 0.010 1 133 18 18 ASP H H 8.566 0.010 1 134 18 18 ASP HA H 4.524 0.010 1 135 18 18 ASP HB2 H 2.362 0.010 2 136 18 18 ASP HB3 H 2.783 0.010 2 137 18 18 ASP N N 127.059 0.010 1 138 19 19 CYS H H 7.838 0.010 1 139 19 19 CYS HA H 3.556 0.010 1 140 19 19 CYS HB2 H 2.862 0.010 2 141 19 19 CYS HB3 H 2.863 0.010 2 142 19 19 CYS N N 120.870 0.010 1 143 20 20 ASP H H 8.819 0.010 1 144 20 20 ASP HA H 4.298 0.010 1 145 20 20 ASP HB2 H 2.510 0.010 2 146 20 20 ASP HB3 H 2.680 0.010 2 147 20 20 ASP N N 118.657 0.010 1 148 21 21 ASN H H 6.997 0.010 1 149 21 21 ASN HA H 4.589 0.010 1 150 21 21 ASN HB2 H 2.497 0.010 2 151 21 21 ASN HB3 H 2.498 0.010 2 152 21 21 ASN HD21 H 8.296 0.010 2 153 21 21 ASN HD22 H 6.781 0.010 2 154 21 21 ASN N N 114.544 0.010 1 155 21 21 ASN ND2 N 115.555 0.010 1 156 22 22 ILE H H 7.844 0.010 1 157 22 22 ILE HA H 3.957 0.010 1 158 22 22 ILE HB H 1.428 0.010 1 159 22 22 ILE HD1 H 0.632 0.010 1 160 22 22 ILE HG12 H 1.094 0.010 2 161 22 22 ILE HG13 H 1.300 0.010 2 162 22 22 ILE HG2 H 0.425 0.010 1 163 22 22 ILE N N 119.569 0.010 1 164 23 23 MET H H 8.494 0.010 1 165 23 23 MET HA H 4.138 0.010 1 166 23 23 MET HB2 H 1.591 0.010 2 167 23 23 MET HB3 H 1.851 0.010 2 168 23 23 MET HG2 H 2.522 0.010 2 169 23 23 MET HG3 H 2.523 0.010 2 170 23 23 MET N N 117.955 0.010 1 171 24 24 SER H H 7.101 0.010 1 172 24 24 SER HA H 4.114 0.010 1 173 24 24 SER HB2 H 3.973 0.010 2 174 24 24 SER HB3 H 3.974 0.010 2 175 24 24 SER N N 108.759 0.010 1 176 25 25 THR H H 7.455 0.010 1 177 25 25 THR HA H 4.553 0.010 1 178 25 25 THR HB H 4.468 0.010 1 179 25 25 THR HG2 H 1.440 0.010 1 180 25 25 THR N N 113.003 0.010 1 181 26 26 ASN H H 7.468 0.010 1 182 26 26 ASN HA H 4.070 0.010 1 183 26 26 ASN HB2 H 2.740 0.010 2 184 26 26 ASN HB3 H 2.741 0.010 2 185 26 26 ASN HD21 H 7.639 0.010 2 186 26 26 ASN HD22 H 6.881 0.010 2 187 26 26 ASN N N 117.889 0.010 1 188 26 26 ASN ND2 N 112.766 0.010 1 189 27 27 LEU H H 7.379 0.010 1 190 27 27 LEU HA H 3.763 0.010 1 191 27 27 LEU HB2 H 1.659 0.010 2 192 27 27 LEU HB3 H 1.732 0.010 2 193 27 27 LEU HD1 H 0.345 0.010 1 194 27 27 LEU HD2 H 0.527 0.010 1 195 27 27 LEU HG H 1.093 0.010 1 196 27 27 LEU N N 117.538 0.010 1 197 28 28 PHE H H 6.693 0.010 1 198 28 28 PHE HA H 4.334 0.010 1 199 28 28 PHE HB2 H 2.874 0.010 2 200 28 28 PHE HB3 H 2.875 0.010 2 201 28 28 PHE HD1 H 6.893 0.010 3 202 28 28 PHE HD2 H 6.893 0.010 3 203 28 28 PHE HE1 H 6.816 0.010 3 204 28 28 PHE HE2 H 6.816 0.010 3 205 28 28 PHE HZ H 6.201 0.010 1 206 28 28 PHE N N 113.427 0.010 1 207 29 29 HIS H H 8.798 0.010 1 208 29 29 HIS HA H 4.249 0.010 1 209 29 29 HIS HB2 H 2.948 0.010 2 210 29 29 HIS HB3 H 3.179 0.010 2 211 29 29 HIS HD2 H 7.652 0.010 1 212 29 29 HIS HE1 H 6.848 0.010 1 213 29 29 HIS N N 114.076 0.010 1 214 30 30 CYS H H 9.153 0.010 1 215 30 30 CYS HA H 4.512 0.010 1 216 30 30 CYS HB2 H 3.192 0.010 2 217 30 30 CYS HB3 H 3.262 0.010 2 218 30 30 CYS N N 109.137 0.010 1 219 31 31 LYS H H 7.521 0.010 1 220 31 31 LYS HA H 4.334 0.010 1 221 31 31 LYS HB2 H 2.144 0.010 2 222 31 31 LYS HB3 H 2.145 0.010 2 223 31 31 LYS HD2 H 1.658 0.010 2 224 31 31 LYS HD3 H 1.659 0.010 2 225 31 31 LYS HE2 H 2.891 0.010 2 226 31 31 LYS HE3 H 2.891 0.010 2 227 31 31 LYS HG2 H 1.330 0.010 2 228 31 31 LYS HG3 H 1.331 0.010 2 229 31 31 LYS HZ H 7.089 0.010 1 230 31 31 LYS N N 117.016 0.010 1 231 32 32 ASP H H 8.496 0.010 1 232 32 32 ASP HA H 4.139 0.010 1 233 32 32 ASP HB2 H 2.679 0.010 2 234 32 32 ASP HB3 H 2.680 0.010 2 235 32 32 ASP N N 120.267 0.010 1 236 33 33 LYS H H 7.519 0.010 1 237 33 33 LYS HA H 5.563 0.010 1 238 33 33 LYS HB2 H 1.755 0.010 2 239 33 33 LYS HB3 H 1.756 0.010 2 240 33 33 LYS HD2 H 1.524 0.010 2 241 33 33 LYS HD3 H 1.525 0.010 2 242 33 33 LYS HE2 H 2.848 0.010 2 243 33 33 LYS HE3 H 2.848 0.010 2 244 33 33 LYS HG2 H 1.293 0.010 2 245 33 33 LYS HG3 H 1.294 0.010 2 246 33 33 LYS HZ H 6.935 0.010 1 247 33 33 LYS N N 114.737 0.010 1 248 34 34 ASN H H 7.794 0.010 1 249 34 34 ASN HA H 4.477 0.010 1 250 34 34 ASN HB2 H 1.732 0.010 2 251 34 34 ASN HB3 H 2.011 0.010 2 252 34 34 ASN HD21 H 6.088 0.010 2 253 34 34 ASN HD22 H 3.496 0.010 2 254 34 34 ASN N N 116.413 0.010 1 255 34 34 ASN ND2 N 116.121 0.010 1 256 35 35 THR H H 7.819 0.010 1 257 35 35 THR HA H 4.454 0.010 1 258 35 35 THR HB H 2.374 0.010 1 259 35 35 THR HG2 H 0.724 0.010 1 260 35 35 THR N N 122.595 0.010 1 261 36 36 PHE H H 9.192 0.010 1 262 36 36 PHE HA H 4.465 0.010 1 263 36 36 PHE HB2 H 2.397 0.010 2 264 36 36 PHE HB3 H 2.888 0.010 2 265 36 36 PHE HD1 H 6.806 0.010 3 266 36 36 PHE HD2 H 6.806 0.010 3 267 36 36 PHE HE1 H 6.485 0.010 3 268 36 36 PHE HE2 H 6.485 0.010 3 269 36 36 PHE HZ H 5.988 0.010 1 270 36 36 PHE N N 125.174 0.010 1 271 37 37 ILE H H 9.389 0.010 1 272 37 37 ILE HA H 4.197 0.010 1 273 37 37 ILE HB H 1.731 0.010 1 274 37 37 ILE HD1 H -0.009 0.010 1 275 37 37 ILE HG12 H 1.127 0.010 2 276 37 37 ILE HG13 H 1.205 0.010 2 277 37 37 ILE HG2 H 0.766 0.010 1 278 37 37 ILE N N 122.998 0.010 1 279 38 38 TYR H H 8.959 0.010 1 280 38 38 TYR HA H 5.341 0.010 1 281 38 38 TYR HB2 H 2.525 0.010 2 282 38 38 TYR HB3 H 3.086 0.010 2 283 38 38 TYR HD1 H 6.836 0.010 3 284 38 38 TYR HD2 H 6.836 0.010 3 285 38 38 TYR HE1 H 6.582 0.010 3 286 38 38 TYR HE2 H 6.582 0.010 3 287 38 38 TYR N N 129.369 0.010 1 288 39 39 SER H H 7.608 0.010 1 289 39 39 SER HA H 4.298 0.010 1 290 39 39 SER HB2 H 3.106 0.010 2 291 39 39 SER HB3 H 4.103 0.010 2 292 39 39 SER N N 121.061 0.010 1 293 40 40 ARG H H 8.441 0.010 1 294 40 40 ARG HA H 4.633 0.010 1 295 40 40 ARG HB2 H 1.780 0.010 2 296 40 40 ARG HB3 H 1.813 0.010 2 297 40 40 ARG HD2 H 3.232 0.010 2 298 40 40 ARG HD3 H 3.282 0.010 2 299 40 40 ARG HE H 7.194 0.010 1 300 40 40 ARG HG2 H 1.613 0.010 2 301 40 40 ARG HG3 H 1.614 0.010 2 302 40 40 ARG N N 123.846 0.010 1 303 41 41 PRO HA H 3.881 0.010 1 304 41 41 PRO HB2 H 2.317 0.010 2 305 41 41 PRO HB3 H 2.318 0.010 2 306 41 41 PRO HD2 H 3.611 0.010 2 307 41 41 PRO HD3 H 3.832 0.010 2 308 41 41 PRO HG2 H 2.227 0.010 2 309 41 41 PRO HG3 H 2.228 0.010 2 310 42 42 GLU H H 9.361 0.010 1 311 42 42 GLU HA H 4.103 0.010 1 312 42 42 GLU HB2 H 1.929 0.010 2 313 42 42 GLU HB3 H 1.930 0.010 2 314 42 42 GLU HG2 H 2.256 0.010 2 315 42 42 GLU HG3 H 2.257 0.010 2 316 42 42 GLU N N 118.394 0.010 1 317 43 43 PRO HA H 4.371 0.010 1 318 43 43 PRO HB2 H 2.387 0.010 2 319 43 43 PRO HB3 H 2.388 0.010 2 320 43 43 PRO HD2 H 3.832 0.010 2 321 43 43 PRO HD3 H 3.877 0.010 2 322 43 43 PRO HG2 H 2.023 0.010 2 323 43 43 PRO HG3 H 2.024 0.010 2 324 44 44 VAL H H 6.810 0.010 1 325 44 44 VAL HA H 3.823 0.010 1 326 44 44 VAL HB H 2.510 0.010 1 327 44 44 VAL HG1 H 1.185 0.010 1 328 44 44 VAL HG2 H 1.112 0.010 1 329 44 44 VAL N N 116.005 0.010 1 330 45 45 LYS H H 8.399 0.010 1 331 45 45 LYS HA H 2.748 0.010 1 332 45 45 LYS HB2 H 1.496 0.010 2 333 45 45 LYS HB3 H 1.497 0.010 2 334 45 45 LYS HD2 H 1.346 0.010 2 335 45 45 LYS HD3 H 1.347 0.010 2 336 45 45 LYS HG2 H 1.146 0.010 2 337 45 45 LYS HG3 H 1.147 0.010 2 338 45 45 LYS N N 121.531 0.010 1 339 46 46 ALA H H 7.601 0.010 1 340 46 46 ALA HA H 3.823 0.010 1 341 46 46 ALA HB H 1.343 0.010 1 342 46 46 ALA N N 115.333 0.010 1 343 47 47 ILE H H 7.345 0.010 1 344 47 47 ILE HA H 3.592 0.010 1 345 47 47 ILE HB H 1.623 0.010 1 346 47 47 ILE HD1 H 0.432 0.010 1 347 47 47 ILE HG12 H 1.166 0.010 2 348 47 47 ILE HG13 H 1.167 0.010 2 349 47 47 ILE HG2 H 0.583 0.010 1 350 47 47 ILE N N 119.605 0.010 1 351 48 48 CYS H H 7.094 0.010 1 352 48 48 CYS HA H 4.589 0.010 1 353 48 48 CYS HB2 H 1.756 0.010 2 354 48 48 CYS HB3 H 2.851 0.010 2 355 48 48 CYS N N 111.804 0.010 1 356 49 49 LYS H H 7.223 0.010 1 357 49 49 LYS HA H 3.787 0.010 1 358 49 49 LYS HB2 H 1.695 0.010 2 359 49 49 LYS HB3 H 1.696 0.010 2 360 49 49 LYS HD2 H 1.475 0.010 2 361 49 49 LYS HD3 H 1.475 0.010 2 362 49 49 LYS HE2 H 2.863 0.010 2 363 49 49 LYS HE3 H 2.863 0.010 2 364 49 49 LYS HG2 H 1.306 0.010 2 365 49 49 LYS HG3 H 1.307 0.010 2 366 49 49 LYS N N 123.849 0.010 1 367 50 50 GLY H H 9.126 0.010 1 368 50 50 GLY HA2 H 4.018 0.010 2 369 50 50 GLY HA3 H 3.398 0.010 2 370 50 50 GLY N N 114.134 0.010 1 371 51 51 ILE H H 7.759 0.010 1 372 51 51 ILE HA H 3.904 0.010 1 373 51 51 ILE HB H 1.683 0.010 1 374 51 51 ILE HD1 H 0.989 0.010 1 375 51 51 ILE HG12 H 1.161 0.010 2 376 51 51 ILE HG13 H 1.246 0.010 2 377 51 51 ILE HG2 H 0.644 0.010 1 378 51 51 ILE N N 122.336 0.010 1 379 52 52 ILE H H 8.204 0.010 1 380 52 52 ILE HA H 3.706 0.010 1 381 52 52 ILE HB H 1.824 0.010 1 382 52 52 ILE HD1 H 0.668 0.010 1 383 52 52 ILE HG12 H 1.088 0.010 2 384 52 52 ILE HG13 H 1.322 0.010 2 385 52 52 ILE HG2 H 0.866 0.010 1 386 52 52 ILE N N 128.010 0.010 1 387 53 53 ALA H H 7.722 0.010 1 388 53 53 ALA HA H 4.220 0.010 1 389 53 53 ALA HB H 1.287 0.010 1 390 53 53 ALA N N 123.517 0.010 1 391 54 54 SER H H 7.929 0.010 1 392 54 54 SER HA H 4.885 0.010 1 393 54 54 SER HB2 H 3.604 0.010 2 394 54 54 SER HB3 H 3.605 0.010 2 395 54 54 SER N N 112.613 0.010 1 396 55 55 LYS H H 8.361 0.010 1 397 55 55 LYS HA H 4.261 0.010 1 398 55 55 LYS HB2 H 1.731 0.010 2 399 55 55 LYS HB3 H 1.732 0.010 2 400 55 55 LYS HD2 H 1.500 0.010 2 401 55 55 LYS HD3 H 1.501 0.010 2 402 55 55 LYS HE2 H 2.863 0.010 2 403 55 55 LYS HE3 H 2.863 0.010 2 404 55 55 LYS HG2 H 1.281 0.010 2 405 55 55 LYS HG3 H 1.282 0.010 2 406 55 55 LYS N N 126.198 0.010 1 407 56 56 ASN H H 8.677 0.010 1 408 56 56 ASN HA H 5.629 0.010 1 409 56 56 ASN HB2 H 2.273 0.010 2 410 56 56 ASN HB3 H 2.662 0.010 2 411 56 56 ASN HD21 H 7.550 0.010 2 412 56 56 ASN HD22 H 7.005 0.010 2 413 56 56 ASN N N 125.474 0.010 1 414 56 56 ASN ND2 N 112.160 0.010 1 415 57 57 VAL H H 9.071 0.010 1 416 57 57 VAL HA H 4.102 0.010 1 417 57 57 VAL HB H 1.695 0.010 1 418 57 57 VAL HG1 H 0.645 0.010 1 419 57 57 VAL HG2 H 0.528 0.010 1 420 57 57 VAL N N 122.842 0.010 1 421 58 58 LEU H H 8.003 0.010 1 422 58 58 LEU HA H 4.565 0.010 1 423 58 58 LEU HB2 H 1.124 0.010 2 424 58 58 LEU HB3 H 1.551 0.010 2 425 58 58 LEU HD1 H 0.727 0.010 1 426 58 58 LEU HD2 H 0.522 0.010 1 427 58 58 LEU HG H 1.683 0.010 1 428 58 58 LEU N N 126.427 0.010 1 429 59 59 THR H H 8.729 0.010 1 430 59 59 THR HA H 4.018 0.010 1 431 59 59 THR HB H 4.121 0.010 1 432 59 59 THR HG2 H 1.100 0.010 1 433 59 59 THR N N 117.852 0.010 1 434 60 60 THR H H 8.464 0.010 1 435 60 60 THR HA H 4.152 0.010 1 436 60 60 THR HB H 4.273 0.010 1 437 60 60 THR HG2 H 1.173 0.010 1 438 60 60 THR N N 110.875 0.010 1 439 61 61 SER H H 7.518 0.010 1 440 61 61 SER HA H 4.553 0.010 1 441 61 61 SER HB2 H 3.567 0.010 2 442 61 61 SER HB3 H 3.568 0.010 2 443 61 61 SER N N 114.743 0.010 1 444 62 62 GLU H H 8.363 0.010 1 445 62 62 GLU HA H 4.045 0.010 1 446 62 62 GLU HB2 H 1.579 0.010 2 447 62 62 GLU HB3 H 1.661 0.010 2 448 62 62 GLU HG2 H 2.005 0.010 2 449 62 62 GLU HG3 H 2.117 0.010 2 450 62 62 GLU N N 119.457 0.010 1 451 63 63 PHE H H 8.539 0.010 1 452 63 63 PHE HA H 4.512 0.010 1 453 63 63 PHE HB2 H 2.923 0.010 2 454 63 63 PHE HB3 H 3.250 0.010 2 455 63 63 PHE HD1 H 7.362 0.010 3 456 63 63 PHE HD2 H 7.362 0.010 3 457 63 63 PHE HE1 H 7.361 0.010 3 458 63 63 PHE HE2 H 7.361 0.010 3 459 63 63 PHE HZ H 7.360 0.010 1 460 63 63 PHE N N 121.301 0.010 1 461 64 64 TYR H H 9.648 0.010 1 462 64 64 TYR HA H 4.839 0.010 1 463 64 64 TYR HB2 H 2.922 0.010 2 464 64 64 TYR HB3 H 3.495 0.010 2 465 64 64 TYR HD1 H 7.310 0.010 3 466 64 64 TYR HD2 H 7.310 0.010 3 467 64 64 TYR HE1 H 6.834 0.010 3 468 64 64 TYR HE2 H 6.834 0.010 3 469 64 64 TYR N N 119.292 0.010 1 470 65 65 LEU H H 9.244 0.010 1 471 65 65 LEU HA H 5.308 0.010 1 472 65 65 LEU HB2 H 1.881 0.010 2 473 65 65 LEU HB3 H 1.882 0.010 2 474 65 65 LEU HD1 H 0.863 0.010 1 475 65 65 LEU HD2 H 0.607 0.010 1 476 65 65 LEU HG H 1.167 0.010 1 477 65 65 LEU N N 125.959 0.010 1 478 66 66 SER H H 9.446 0.010 1 479 66 66 SER HA H 5.096 0.010 1 480 66 66 SER HB2 H 3.623 0.010 2 481 66 66 SER HB3 H 3.845 0.010 2 482 66 66 SER N N 121.031 0.010 1 483 67 67 ASP H H 9.348 0.010 1 484 67 67 ASP HA H 5.459 0.010 1 485 67 67 ASP HB2 H 2.431 0.010 2 486 67 67 ASP HB3 H 2.516 0.010 2 487 67 67 ASP N N 125.532 0.010 1 488 68 68 CYS H H 8.355 0.010 1 489 68 68 CYS HA H 5.131 0.010 1 490 68 68 CYS HB2 H 2.280 0.010 2 491 68 68 CYS HB3 H 2.607 0.010 2 492 68 68 CYS N N 118.606 0.010 1 493 69 69 ASN H H 8.586 0.010 1 494 69 69 ASN HA H 5.471 0.010 1 495 69 69 ASN HB2 H 2.647 0.010 2 496 69 69 ASN HB3 H 2.735 0.010 2 497 69 69 ASN HD21 H 7.342 0.010 2 498 69 69 ASN HD22 H 7.095 0.010 2 499 69 69 ASN N N 121.731 0.010 1 500 69 69 ASN ND2 N 111.409 0.010 1 501 70 70 VAL H H 9.041 0.010 1 502 70 70 VAL HA H 3.446 0.010 1 503 70 70 VAL HB H 2.082 0.010 1 504 70 70 VAL HG1 H 0.831 0.010 1 505 70 70 VAL HG2 H 0.668 0.010 1 506 70 70 VAL N N 128.654 0.010 1 507 71 71 THR H H 8.073 0.010 1 508 71 71 THR HA H 4.562 0.010 1 509 71 71 THR HB H 4.771 0.010 1 510 71 71 THR HG2 H 1.076 0.010 1 511 71 71 THR N N 116.683 0.010 1 512 72 72 SER H H 8.060 0.010 1 513 72 72 SER HA H 4.102 0.010 1 514 72 72 SER HB2 H 3.810 0.010 2 515 72 72 SER HB3 H 3.927 0.010 2 516 73 73 ARG H H 7.728 0.010 1 517 73 73 ARG HA H 4.577 0.010 1 518 73 73 ARG HB2 H 1.380 0.010 2 519 73 73 ARG HB3 H 1.489 0.010 2 520 73 73 ARG HD2 H 3.056 0.010 2 521 73 73 ARG HD3 H 3.057 0.010 2 522 73 73 ARG HE H 6.954 0.010 1 523 73 73 ARG HG2 H 1.418 0.010 2 524 73 73 ARG HG3 H 1.419 0.010 2 525 73 73 ARG N N 124.362 0.010 1 526 74 74 PRO HA H 3.845 0.010 1 527 74 74 PRO HB2 H 2.127 0.010 2 528 74 74 PRO HB3 H 2.128 0.010 2 529 74 74 PRO HD2 H 3.445 0.010 2 530 74 74 PRO HD3 H 3.787 0.010 2 531 74 74 PRO HG2 H 1.950 0.010 2 532 74 74 PRO HG3 H 1.951 0.010 2 533 75 75 CYS H H 8.594 0.010 1 534 75 75 CYS HA H 4.113 0.010 1 535 75 75 CYS HB2 H 3.703 0.010 2 536 75 75 CYS HB3 H 3.704 0.010 2 537 75 75 CYS N N 120.291 0.010 1 538 76 76 LYS H H 7.041 0.010 1 539 76 76 LYS HA H 4.745 0.010 1 540 76 76 LYS HB2 H 1.542 0.010 2 541 76 76 LYS HB3 H 1.543 0.010 2 542 76 76 LYS HD2 H 1.403 0.010 2 543 76 76 LYS HD3 H 1.404 0.010 2 544 76 76 LYS HG2 H 1.062 0.010 2 545 76 76 LYS HG3 H 1.063 0.010 2 546 76 76 LYS N N 116.469 0.010 1 547 77 77 TYR H H 9.907 0.010 1 548 77 77 TYR HA H 4.301 0.010 1 549 77 77 TYR HB2 H 2.513 0.010 2 550 77 77 TYR HB3 H 2.601 0.010 2 551 77 77 TYR HD1 H 7.151 0.010 3 552 77 77 TYR HD2 H 7.151 0.010 3 553 77 77 TYR HE1 H 6.305 0.010 3 554 77 77 TYR HE2 H 6.305 0.010 3 555 77 77 TYR N N 123.774 0.010 1 556 78 78 LYS H H 8.852 0.010 1 557 78 78 LYS HA H 4.529 0.010 1 558 78 78 LYS HB2 H 1.625 0.010 2 559 78 78 LYS HB3 H 1.720 0.010 2 560 78 78 LYS HD2 H 1.597 0.010 2 561 78 78 LYS HD3 H 1.598 0.010 2 562 78 78 LYS HE2 H 2.887 0.010 2 563 78 78 LYS HE3 H 2.887 0.010 2 564 78 78 LYS HG2 H 1.330 0.010 2 565 78 78 LYS HG3 H 1.331 0.010 2 566 78 78 LYS HZ H 7.088 0.010 1 567 78 78 LYS N N 120.664 0.010 1 568 79 79 LEU H H 8.392 0.010 1 569 79 79 LEU HA H 5.259 0.010 1 570 79 79 LEU HB2 H 1.532 0.010 2 571 79 79 LEU HB3 H 1.730 0.010 2 572 79 79 LEU HD1 H 0.983 0.010 1 573 79 79 LEU HD2 H 0.890 0.010 1 574 79 79 LEU HG H 1.322 0.010 1 575 79 79 LEU N N 126.842 0.010 1 576 80 80 LYS H H 9.300 0.010 1 577 80 80 LYS HA H 4.745 0.010 1 578 80 80 LYS HB2 H 1.693 0.010 2 579 80 80 LYS HB3 H 1.797 0.010 2 580 80 80 LYS HD2 H 1.590 0.010 2 581 80 80 LYS HD3 H 1.510 0.010 2 582 80 80 LYS HG2 H 1.275 0.010 2 583 80 80 LYS HG3 H 1.357 0.010 2 584 80 80 LYS N N 128.617 0.010 1 585 81 81 LYS H H 9.242 0.010 1 586 81 81 LYS HA H 5.159 0.010 1 587 81 81 LYS HB2 H 1.730 0.010 2 588 81 81 LYS HB3 H 1.731 0.010 2 589 81 81 LYS HD2 H 1.342 0.010 2 590 81 81 LYS HD3 H 1.520 0.010 2 591 81 81 LYS HE2 H 2.747 0.010 2 592 81 81 LYS HE3 H 2.747 0.010 2 593 81 81 LYS HG2 H 1.211 0.010 2 594 81 81 LYS HG3 H 1.472 0.010 2 595 81 81 LYS N N 130.142 0.010 1 596 82 82 SER H H 8.828 0.010 1 597 82 82 SER HA H 4.753 0.010 1 598 82 82 SER HB2 H 3.828 0.010 2 599 82 82 SER HB3 H 3.829 0.010 2 600 82 82 SER N N 117.009 0.010 1 601 83 83 THR H H 8.402 0.010 1 602 83 83 THR HA H 5.374 0.010 1 603 83 83 THR HB H 3.878 0.010 1 604 83 83 THR HG2 H 0.881 0.010 1 605 83 83 THR N N 115.259 0.010 1 606 84 84 ASN H H 9.053 0.010 1 607 84 84 ASN HA H 4.863 0.010 1 608 84 84 ASN HB2 H 2.565 0.010 2 609 84 84 ASN HB3 H 3.051 0.010 2 610 84 84 ASN HD21 H 7.820 0.010 2 611 84 84 ASN HD22 H 7.181 0.010 2 612 84 84 ASN N N 121.758 0.010 1 613 84 84 ASN ND2 N 111.750 0.010 1 614 85 85 LYS H H 8.837 0.010 1 615 85 85 LYS HA H 4.401 0.010 1 616 85 85 LYS HB2 H 1.810 0.010 2 617 85 85 LYS HB3 H 1.811 0.010 2 618 85 85 LYS HD2 H 1.454 0.010 2 619 85 85 LYS HD3 H 1.455 0.010 2 620 85 85 LYS HG2 H 1.360 0.010 2 621 85 85 LYS HG3 H 1.361 0.010 2 622 85 85 LYS N N 120.865 0.010 1 623 86 86 PHE H H 7.830 0.010 1 624 86 86 PHE HA H 4.944 0.010 1 625 86 86 PHE HB2 H 2.922 0.010 2 626 86 86 PHE HB3 H 3.039 0.010 2 627 86 86 PHE HD1 H 6.751 0.010 3 628 86 86 PHE HD2 H 6.751 0.010 3 629 86 86 PHE HE1 H 6.520 0.010 3 630 86 86 PHE HE2 H 6.520 0.010 3 631 86 86 PHE HZ H 6.285 0.010 1 632 86 86 PHE N N 114.090 0.010 1 633 87 87 ALA H H 8.702 0.010 1 634 87 87 ALA HA H 5.715 0.010 1 635 87 87 ALA HB H 0.899 0.010 1 636 87 87 ALA N N 121.161 0.010 1 637 88 88 VAL H H 8.472 0.010 1 638 88 88 VAL HA H 4.918 0.010 1 639 88 88 VAL HB H 2.073 0.010 1 640 88 88 VAL HG1 H 1.009 0.010 1 641 88 88 VAL HG2 H 0.547 0.010 1 642 88 88 VAL N N 112.187 0.010 1 643 89 89 THR H H 8.469 0.010 1 644 89 89 THR HA H 4.760 0.010 1 645 89 89 THR HB H 3.714 0.010 1 646 89 89 THR HG2 H 1.015 0.010 1 647 89 89 THR N N 118.002 0.010 1 648 90 90 CYS H H 9.106 0.010 1 649 90 90 CYS HA H 5.049 0.010 1 650 90 90 CYS HB2 H 2.475 0.010 2 651 90 90 CYS HB3 H 2.689 0.010 2 652 90 90 CYS N N 126.735 0.010 1 653 91 91 GLU H H 8.687 0.010 1 654 91 91 GLU HA H 4.079 0.010 1 655 91 91 GLU HB2 H 1.804 0.010 2 656 91 91 GLU HB3 H 1.805 0.010 2 657 91 91 GLU HG2 H 2.060 0.010 2 658 91 91 GLU HG3 H 2.133 0.010 2 659 91 91 GLU N N 118.639 0.010 1 660 92 92 ASN H H 10.229 0.010 1 661 92 92 ASN HA H 4.237 0.010 1 662 92 92 ASN HB2 H 2.656 0.010 2 663 92 92 ASN HB3 H 2.997 0.010 2 664 92 92 ASN HD21 H 7.663 0.010 2 665 92 92 ASN HD22 H 6.855 0.010 2 666 92 92 ASN N N 126.427 0.010 1 667 92 92 ASN ND2 N 113.599 0.010 1 668 93 93 GLN H H 8.746 0.010 1 669 93 93 GLN HA H 3.939 0.010 1 670 93 93 GLN HB2 H 1.531 0.010 2 671 93 93 GLN HB3 H 1.532 0.010 2 672 93 93 GLN HE21 H 7.677 0.010 2 673 93 93 GLN HE22 H 6.986 0.010 2 674 93 93 GLN HG2 H 1.952 0.010 2 675 93 93 GLN HG3 H 2.129 0.010 2 676 93 93 GLN N N 105.324 0.010 1 677 93 93 GLN NE2 N 114.227 0.010 1 678 94 94 ALA H H 7.487 0.010 1 679 94 94 ALA HA H 4.313 0.010 1 680 94 94 ALA HB H 0.819 0.010 1 681 94 94 ALA N N 118.760 0.010 1 682 95 95 PRO HA H 5.061 0.010 1 683 95 95 PRO HB2 H 2.069 0.010 2 684 95 95 PRO HB3 H 2.070 0.010 2 685 95 95 PRO HD2 H 3.716 0.010 2 686 95 95 PRO HD3 H 3.717 0.010 2 687 95 95 PRO HG2 H 1.601 0.010 2 688 95 95 PRO HG3 H 1.602 0.010 2 689 96 96 VAL H H 8.499 0.010 1 690 96 96 VAL HA H 4.443 0.010 1 691 96 96 VAL HB H 1.598 0.010 1 692 96 96 VAL HG1 H 0.831 0.010 1 693 96 96 VAL HG2 H 0.620 0.010 1 694 96 96 VAL N N 108.711 0.010 1 695 97 97 HIS H H 7.326 0.010 1 696 97 97 HIS HA H 5.400 0.010 1 697 97 97 HIS HB2 H 2.840 0.010 2 698 97 97 HIS HB3 H 3.051 0.010 2 699 97 97 HIS HD2 H 6.791 0.010 1 700 97 97 HIS HE1 H 6.939 0.010 1 701 97 97 HIS N N 116.780 0.010 1 702 98 98 PHE H H 8.120 0.010 1 703 98 98 PHE HA H 4.430 0.010 1 704 98 98 PHE HB2 H 2.899 0.010 2 705 98 98 PHE HB3 H 3.021 0.010 2 706 98 98 PHE HD1 H 6.583 0.010 3 707 98 98 PHE HD2 H 6.583 0.010 3 708 98 98 PHE HE1 H 6.930 0.010 3 709 98 98 PHE HE2 H 6.930 0.010 3 710 98 98 PHE HZ H 6.772 0.010 1 711 99 99 VAL H H 8.208 0.010 1 712 99 99 VAL HA H 3.829 0.010 1 713 99 99 VAL HB H 1.369 0.010 1 714 99 99 VAL HG1 H 0.644 0.010 1 715 99 99 VAL HG2 H 0.551 0.010 1 716 99 99 VAL N N 129.253 0.010 1 717 100 100 GLY H H 6.578 0.010 1 718 100 100 GLY HA2 H 4.212 0.010 2 719 100 100 GLY HA3 H 3.921 0.010 2 720 100 100 GLY N N 104.609 0.010 1 721 101 101 VAL H H 8.454 0.010 1 722 101 101 VAL HA H 4.371 0.010 1 723 101 101 VAL HB H 2.097 0.010 1 724 101 101 VAL HG1 H 1.033 0.010 1 725 101 101 VAL HG2 H 1.032 0.010 1 726 101 101 VAL N N 116.884 0.010 1 727 102 102 GLY H H 8.333 0.010 1 728 102 102 GLY HA2 H 3.945 0.010 2 729 102 102 GLY HA3 H 3.641 0.010 2 730 102 102 GLY N N 112.591 0.010 1 731 103 103 SER H H 7.904 0.010 1 732 103 103 SER HA H 4.322 0.010 1 733 103 103 SER HB2 H 3.677 0.010 2 734 103 103 SER HB3 H 3.775 0.010 2 735 103 103 SER N N 114.061 0.010 1 736 104 104 ALA H H 7.910 0.010 1 737 104 104 ALA HA H 4.006 0.010 1 738 104 104 ALA HB H 1.173 0.010 1 739 104 104 ALA N N 130.752 0.010 1 stop_ save_