data_15596 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; NMR Solution structure of Human MIP-3alpha/CCL20 ; _BMRB_accession_number 15596 _BMRB_flat_file_name bmr15596.str _Entry_type original _Submission_date 2007-12-14 _Accession_date 2007-12-14 _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 Chan David I. . 2 Hunter Howard N. . 3 Tack Brian F. . 4 Vogel Hans J. . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 449 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2008-07-07 update BMRB 'complete entry citation' 2008-01-22 original author 'original release' stop_ _Original_release_date 2007-12-17 save_ ############################# # Citation for this entry # ############################# save_Citation_1 _Saveframe_category entry_citation _Citation_full . _Citation_title ; Human macrophage inflammatory protein 3alpha: protein and peptide nuclear magnetic resonance solution structures, dimerization, dynamics, and anti-infective properties ; _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 18086840 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Chan David I. . 2 Hunter Howard N. . 3 Tack Brian F. . 4 Vogel Hans J. . stop_ _Journal_abbreviation 'Antimicrob. Agents Chemother.' _Journal_volume 52 _Journal_issue 3 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 883 _Page_last 894 _Year 2008 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'Human macrophage inflammatory protein 3alpha' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label Protein $Chemokine 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_Chemokine _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common Chemokine _Molecular_mass 8045.645 _Mol_thiol_state 'all disulfide bound' _Details . ############################## # Polymer residue sequence # ############################## _Residue_count 70 _Mol_residue_sequence ; ASNFDCCLGYTDRILHPKFI VGFTRQLANEGCDINAIIFH TKKKLSVCANPKQTWVKYIV RLLSKKVKNM ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 SER 3 ASN 4 PHE 5 ASP 6 CYS 7 CYS 8 LEU 9 GLY 10 TYR 11 THR 12 ASP 13 ARG 14 ILE 15 LEU 16 HIS 17 PRO 18 LYS 19 PHE 20 ILE 21 VAL 22 GLY 23 PHE 24 THR 25 ARG 26 GLN 27 LEU 28 ALA 29 ASN 30 GLU 31 GLY 32 CYS 33 ASP 34 ILE 35 ASN 36 ALA 37 ILE 38 ILE 39 PHE 40 HIS 41 THR 42 LYS 43 LYS 44 LYS 45 LEU 46 SER 47 VAL 48 CYS 49 ALA 50 ASN 51 PRO 52 LYS 53 GLN 54 THR 55 TRP 56 VAL 57 LYS 58 TYR 59 ILE 60 VAL 61 ARG 62 LEU 63 LEU 64 SER 65 LYS 66 LYS 67 VAL 68 LYS 69 ASN 70 MET stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date . 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 UNP P78556 CCL20_Human . . . . . stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $Chemokine Human 9606 Eukaryota Metazoa Homo sapiens stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $Chemokine 'Chemical synthesis' . . . . . 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 $Chemokine 0.9 mM 'natural abundance' H2O 90 % . D2O 10 % . stop_ save_ save_sample_2 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $Chemokine 0.9 mM 'natural abundance' D2O 100 % . stop_ save_ ############################ # Computer software used # ############################ save_ARIA _Saveframe_category software _Name CNS _Version 1.2 loop_ _Vendor _Address _Electronic_address "Linge, O'Donoghue and Nilges" . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_CNS _Saveframe_category software _Name CNS _Version 1.1 loop_ _Vendor _Address _Electronic_address 'Brunger, Adams, Clore, Gros, Nilges and Read' . . stop_ loop_ _Task refinement stop_ _Details . save_ save_NMRView _Saveframe_category software _Name NMRView _Version 5.0.4 loop_ _Vendor _Address _Electronic_address 'Johnson, One Moon Scientific' . . stop_ loop_ _Task 'data analysis' stop_ _Details . save_ save_xwinnmr _Saveframe_category software _Name xwinnmr _Version '3.0, 3.5' loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task collection stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 700 _Details . save_ save_spectrometer_2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-1H_NOESY_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_5 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_6 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_7 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_2 save_ save_2D_1H-1H_TOCSY_8 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_2 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details . loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 4.2 . 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 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_chemical_shift_set _Saveframe_category assigned_chemical_shifts _Details . loop_ _Experiment_label '2D 1H-1H NOESY' '2D 1H-1H TOCSY' 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 Protein _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 ALA HA H 4.057 0.04 1 2 1 1 ALA HB H 1.455 0.04 1 3 2 2 SER H H 8.623 0.04 1 4 2 2 SER HA H 4.431 0.04 1 5 2 2 SER HB2 H 3.719 0.04 2 6 2 2 SER HB3 H 3.719 0.04 2 7 3 3 ASN H H 8.425 0.04 1 8 3 3 ASN HA H 4.624 0.04 1 9 3 3 ASN HB2 H 2.696 0.04 2 10 3 3 ASN HB3 H 2.776 0.04 2 11 3 3 ASN HD21 H 7.672 0.04 2 12 3 3 ASN HD22 H 6.828 0.04 2 13 4 4 PHE H H 8.109 0.04 1 14 4 4 PHE HA H 4.471 0.04 1 15 4 4 PHE HB2 H 2.931 0.04 2 16 4 4 PHE HB3 H 3.038 0.04 2 17 4 4 PHE HD1 H 7.144 0.04 3 18 4 4 PHE HD2 H 7.144 0.04 3 19 4 4 PHE HE1 H 7.297 0.04 3 20 4 4 PHE HE2 H 7.297 0.04 3 21 4 4 PHE HZ H 7.218 0.04 1 22 5 5 ASP H H 8.283 0.04 1 23 5 5 ASP HA H 4.567 0.04 1 24 5 5 ASP HB2 H 2.541 0.04 2 25 5 5 ASP HB3 H 2.666 0.04 2 26 6 6 CYS H H 7.983 0.04 1 27 6 6 CYS HA H 4.374 0.04 1 28 6 6 CYS HB2 H 2.827 0.04 2 29 6 6 CYS HB3 H 2.664 0.04 2 30 7 7 CYS H H 10.132 0.04 1 31 7 7 CYS HA H 4.529 0.04 1 32 7 7 CYS HB2 H 2.816 0.04 2 33 7 7 CYS HB3 H 2.669 0.04 2 34 8 8 LEU H H 9.120 0.04 1 35 8 8 LEU HA H 4.248 0.04 1 36 8 8 LEU HB2 H 1.541 0.04 2 37 8 8 LEU HB3 H 1.541 0.04 2 38 8 8 LEU HD1 H 0.705 0.04 2 39 8 8 LEU HD2 H 0.825 0.04 2 40 8 8 LEU HG H 1.488 0.04 1 41 9 9 GLY H H 7.226 0.04 1 42 9 9 GLY HA2 H 3.212 0.04 2 43 9 9 GLY HA3 H 3.583 0.04 2 44 10 10 TYR H H 8.250 0.04 1 45 10 10 TYR HA H 4.885 0.04 1 46 10 10 TYR HB2 H 3.320 0.04 2 47 10 10 TYR HB3 H 2.763 0.04 2 48 10 10 TYR HD1 H 6.830 0.04 3 49 10 10 TYR HD2 H 6.830 0.04 3 50 10 10 TYR HE1 H 7.103 0.04 3 51 10 10 TYR HE2 H 7.103 0.04 3 52 11 11 THR H H 8.881 0.04 1 53 11 11 THR HA H 4.463 0.04 1 54 11 11 THR HB H 4.423 0.04 1 55 11 11 THR HG2 H 1.488 0.04 1 56 12 12 ASP H H 8.594 0.04 1 57 12 12 ASP HA H 4.874 0.04 1 58 12 12 ASP HB2 H 2.792 0.04 2 59 12 12 ASP HB3 H 2.862 0.04 2 60 13 13 ARG H H 8.049 0.04 1 61 13 13 ARG HA H 4.124 0.04 1 62 13 13 ARG HB2 H 1.546 0.04 2 63 13 13 ARG HB3 H 1.546 0.04 2 64 13 13 ARG HD2 H 3.021 0.04 2 65 13 13 ARG HD3 H 3.021 0.04 2 66 13 13 ARG HE H 7.026 0.04 1 67 13 13 ARG HG2 H 1.460 0.04 2 68 13 13 ARG HG3 H 1.460 0.04 2 69 14 14 ILE H H 7.618 0.04 1 70 14 14 ILE HA H 2.357 0.04 1 71 14 14 ILE HB H 1.063 0.04 1 72 14 14 ILE HD1 H 0.470 0.04 1 73 14 14 ILE HG12 H 0.928 0.04 1 74 14 14 ILE HG13 H 0.070 0.04 1 75 14 14 ILE HG2 H 0.026 0.04 1 76 15 15 LEU H H 5.485 0.04 1 77 15 15 LEU HA H 4.214 0.04 1 78 15 15 LEU HB2 H 1.239 0.04 2 79 15 15 LEU HB3 H 1.298 0.04 2 80 15 15 LEU HD1 H 0.686 0.04 2 81 15 15 LEU HD2 H 0.823 0.04 2 82 15 15 LEU HG H 1.530 0.04 1 83 16 16 HIS H H 8.193 0.04 1 84 16 16 HIS HA H 4.861 0.04 1 85 16 16 HIS HB2 H 2.906 0.04 2 86 16 16 HIS HB3 H 3.218 0.04 2 87 16 16 HIS HD2 H 7.178 0.04 1 88 16 16 HIS HE1 H 8.393 0.04 1 89 17 17 PRO HA H 3.937 0.04 1 90 17 17 PRO HB2 H 2.116 0.04 2 91 17 17 PRO HB3 H 2.002 0.04 2 92 17 17 PRO HD2 H 3.809 0.04 2 93 17 17 PRO HD3 H 3.809 0.04 2 94 17 17 PRO HG2 H 1.883 0.04 2 95 17 17 PRO HG3 H 1.883 0.04 2 96 18 18 LYS H H 8.516 0.04 1 97 18 18 LYS HA H 4.040 0.04 1 98 18 18 LYS HB2 H 1.475 0.04 2 99 18 18 LYS HB3 H 1.630 0.04 2 100 18 18 LYS HD2 H 1.387 0.04 2 101 18 18 LYS HD3 H 1.387 0.04 2 102 18 18 LYS HE2 H 2.682 0.04 2 103 18 18 LYS HE3 H 2.682 0.04 2 104 18 18 LYS HG2 H 0.937 0.04 2 105 18 18 LYS HG3 H 0.791 0.04 2 106 19 19 PHE H H 7.732 0.04 1 107 19 19 PHE HA H 4.679 0.04 1 108 19 19 PHE HB2 H 3.001 0.04 2 109 19 19 PHE HB3 H 3.547 0.04 2 110 19 19 PHE HD1 H 7.264 0.04 3 111 19 19 PHE HD2 H 7.264 0.04 3 112 19 19 PHE HE1 H 7.299 0.04 3 113 19 19 PHE HE2 H 7.299 0.04 3 114 19 19 PHE HZ H 7.025 0.04 1 115 20 20 ILE H H 7.682 0.04 1 116 20 20 ILE HA H 4.209 0.04 1 117 20 20 ILE HB H 1.867 0.04 1 118 20 20 ILE HD1 H 0.317 0.04 1 119 20 20 ILE HG12 H 1.378 0.04 1 120 20 20 ILE HG13 H 0.915 0.04 1 121 20 20 ILE HG2 H 1.010 0.04 1 122 21 21 VAL H H 8.735 0.04 1 123 21 21 VAL HA H 4.423 0.04 1 124 21 21 VAL HB H 2.167 0.04 1 125 21 21 VAL HG1 H 0.843 0.04 2 126 21 21 VAL HG2 H 0.686 0.04 2 127 22 22 GLY H H 7.725 0.04 1 128 22 22 GLY HA2 H 4.300 0.04 2 129 22 22 GLY HA3 H 4.351 0.04 2 130 23 23 PHE H H 8.831 0.04 1 131 23 23 PHE HA H 5.874 0.04 1 132 23 23 PHE HB2 H 2.901 0.04 2 133 23 23 PHE HB3 H 2.595 0.04 2 134 23 23 PHE HD1 H 6.811 0.04 3 135 23 23 PHE HD2 H 6.811 0.04 3 136 23 23 PHE HE1 H 7.062 0.04 3 137 23 23 PHE HE2 H 7.062 0.04 3 138 23 23 PHE HZ H 7.213 0.04 1 139 24 24 THR H H 9.095 0.04 1 140 24 24 THR HA H 4.314 0.04 1 141 24 24 THR HB H 3.979 0.04 1 142 24 24 THR HG2 H 1.144 0.04 1 143 25 25 ARG H H 8.962 0.04 1 144 25 25 ARG HA H 4.626 0.04 1 145 25 25 ARG HB2 H 1.655 0.04 2 146 25 25 ARG HB3 H 1.655 0.04 2 147 25 25 ARG HD2 H 3.169 0.04 2 148 25 25 ARG HD3 H 3.169 0.04 2 149 25 25 ARG HE H 7.397 0.04 1 150 25 25 ARG HG2 H 1.393 0.04 2 151 25 25 ARG HG3 H 1.393 0.04 2 152 26 26 GLN H H 8.751 0.04 1 153 26 26 GLN HA H 4.582 0.04 1 154 26 26 GLN HB2 H 2.007 0.04 2 155 26 26 GLN HB3 H 1.848 0.04 2 156 26 26 GLN HE21 H 6.811 0.04 2 157 26 26 GLN HE22 H 7.066 0.04 2 158 26 26 GLN HG2 H 2.210 0.04 2 159 26 26 GLN HG3 H 2.172 0.04 2 160 27 27 LEU H H 8.750 0.04 1 161 27 27 LEU HA H 4.905 0.04 1 162 27 27 LEU HB2 H 1.463 0.04 2 163 27 27 LEU HB3 H 1.463 0.04 2 164 27 27 LEU HD1 H 0.782 0.04 2 165 27 27 LEU HD2 H 0.825 0.04 2 166 27 27 LEU HG H 1.488 0.04 1 167 28 28 ALA H H 8.193 0.04 1 168 28 28 ALA HA H 3.813 0.04 1 169 28 28 ALA HB H 1.053 0.04 1 170 29 29 ASN H H 8.301 0.04 1 171 29 29 ASN HA H 4.517 0.04 1 172 29 29 ASN HB2 H 2.985 0.04 2 173 29 29 ASN HB3 H 2.866 0.04 2 174 29 29 ASN HD21 H 6.753 0.04 2 175 29 29 ASN HD22 H 7.500 0.04 2 176 30 30 GLU H H 7.792 0.04 1 177 30 30 GLU HA H 4.457 0.04 1 178 30 30 GLU HB2 H 1.882 0.04 2 179 30 30 GLU HB3 H 1.882 0.04 2 180 30 30 GLU HG2 H 2.210 0.04 2 181 30 30 GLU HG3 H 2.262 0.04 2 182 31 31 GLY H H 8.159 0.04 1 183 31 31 GLY HA2 H 3.483 0.04 2 184 31 31 GLY HA3 H 4.222 0.04 2 185 32 32 CYS H H 7.806 0.04 1 186 32 32 CYS HA H 4.945 0.04 1 187 32 32 CYS HB2 H 3.357 0.04 2 188 32 32 CYS HB3 H 2.530 0.04 2 189 33 33 ASP H H 8.327 0.04 1 190 33 33 ASP HA H 4.597 0.04 1 191 33 33 ASP HB2 H 2.702 0.04 2 192 33 33 ASP HB3 H 2.702 0.04 2 193 34 34 ILE H H 7.215 0.04 1 194 34 34 ILE HA H 4.648 0.04 1 195 34 34 ILE HB H 1.873 0.04 1 196 34 34 ILE HD1 H 0.132 0.04 1 197 34 34 ILE HG12 H 0.788 0.04 1 198 34 34 ILE HG13 H 0.840 0.04 1 199 34 34 ILE HG2 H 0.651 0.04 1 200 35 35 ASN H H 8.825 0.04 1 201 35 35 ASN HA H 5.161 0.04 1 202 35 35 ASN HB2 H 2.695 0.04 2 203 35 35 ASN HB3 H 2.695 0.04 2 204 35 35 ASN HD21 H 7.568 0.04 2 205 35 35 ASN HD22 H 7.104 0.04 2 206 36 36 ALA H H 9.455 0.04 1 207 36 36 ALA HA H 4.610 0.04 1 208 36 36 ALA HB H 1.318 0.04 1 209 37 37 ILE H H 8.434 0.04 1 210 37 37 ILE HA H 4.341 0.04 1 211 37 37 ILE HB H 1.101 0.04 1 212 37 37 ILE HD1 H 0.492 0.04 1 213 37 37 ILE HG12 H 1.025 0.04 1 214 37 37 ILE HG13 H 0.740 0.04 1 215 37 37 ILE HG2 H -0.419 0.04 1 216 38 38 ILE H H 8.834 0.04 1 217 38 38 ILE HA H 4.647 0.04 1 218 38 38 ILE HB H 1.737 0.04 1 219 38 38 ILE HD1 H 0.829 0.04 1 220 38 38 ILE HG12 H 0.998 0.04 1 221 38 38 ILE HG13 H 0.998 0.04 1 222 38 38 ILE HG2 H 0.487 0.04 1 223 39 39 PHE H H 9.130 0.04 1 224 39 39 PHE HA H 5.058 0.04 1 225 39 39 PHE HB2 H 2.979 0.04 2 226 39 39 PHE HB3 H 2.749 0.04 2 227 39 39 PHE HD1 H 7.103 0.04 3 228 39 39 PHE HD2 H 7.103 0.04 3 229 39 39 PHE HE1 H 6.711 0.04 3 230 39 39 PHE HE2 H 6.711 0.04 3 231 39 39 PHE HZ H 6.864 0.04 1 232 40 40 HIS H H 8.687 0.04 1 233 40 40 HIS HA H 5.516 0.04 1 234 40 40 HIS HB2 H 2.833 0.04 2 235 40 40 HIS HB3 H 3.287 0.04 2 236 40 40 HIS HD2 H 6.862 0.04 1 237 40 40 HIS HE1 H 8.491 0.04 1 238 41 41 THR H H 8.918 0.04 1 239 41 41 THR HA H 5.374 0.04 1 240 41 41 THR HB H 4.609 0.04 1 241 41 41 THR HG2 H 1.126 0.04 1 242 42 42 LYS H H 8.685 0.04 1 243 42 42 LYS HA H 4.045 0.04 1 244 42 42 LYS HB2 H 1.941 0.04 2 245 42 42 LYS HB3 H 1.826 0.04 2 246 42 42 LYS HD2 H 1.688 0.04 2 247 42 42 LYS HD3 H 1.688 0.04 2 248 42 42 LYS HE2 H 2.837 0.04 2 249 42 42 LYS HE3 H 2.837 0.04 2 250 42 42 LYS HG2 H 1.439 0.04 2 251 42 42 LYS HG3 H 1.439 0.04 2 252 42 42 LYS HZ H 7.262 0.04 1 253 43 43 LYS H H 7.661 0.04 1 254 43 43 LYS HA H 4.331 0.04 1 255 43 43 LYS HB2 H 1.977 0.04 2 256 43 43 LYS HB3 H 1.581 0.04 2 257 43 43 LYS HD2 H 1.459 0.04 2 258 43 43 LYS HD3 H 1.459 0.04 2 259 43 43 LYS HE2 H 2.868 0.04 2 260 43 43 LYS HE3 H 2.868 0.04 2 261 43 43 LYS HG2 H 1.354 0.04 2 262 43 43 LYS HG3 H 1.354 0.04 2 263 44 44 LYS H H 7.934 0.04 1 264 44 44 LYS HA H 3.919 0.04 1 265 44 44 LYS HB2 H 1.936 0.04 2 266 44 44 LYS HB3 H 2.060 0.04 2 267 44 44 LYS HD2 H 1.614 0.04 2 268 44 44 LYS HD3 H 1.614 0.04 2 269 44 44 LYS HE2 H 2.923 0.04 2 270 44 44 LYS HE3 H 2.923 0.04 2 271 44 44 LYS HG2 H 1.269 0.04 2 272 44 44 LYS HG3 H 1.269 0.04 2 273 45 45 LEU H H 7.126 0.04 1 274 45 45 LEU HA H 4.602 0.04 1 275 45 45 LEU HB2 H 1.534 0.04 2 276 45 45 LEU HB3 H 1.534 0.04 2 277 45 45 LEU HD1 H 0.809 0.04 2 278 45 45 LEU HD2 H 0.850 0.04 2 279 45 45 LEU HG H 1.433 0.04 1 280 46 46 SER H H 8.567 0.04 1 281 46 46 SER HA H 5.429 0.04 1 282 46 46 SER HB2 H 3.660 0.04 2 283 46 46 SER HB3 H 3.534 0.04 2 284 47 47 VAL H H 8.970 0.04 1 285 47 47 VAL HA H 4.314 0.04 1 286 47 47 VAL HB H 1.996 0.04 1 287 47 47 VAL HG1 H 1.131 0.04 2 288 47 47 VAL HG2 H 0.915 0.04 2 289 48 48 CYS H H 9.044 0.04 1 290 48 48 CYS HA H 4.792 0.04 1 291 48 48 CYS HB2 H 3.475 0.04 2 292 48 48 CYS HB3 H 3.069 0.04 2 293 49 49 ALA H H 9.893 0.04 1 294 49 49 ALA HA H 5.017 0.04 1 295 49 49 ALA HB H 1.200 0.04 1 296 50 50 ASN H H 8.425 0.04 1 297 50 50 ASN HA H 4.626 0.04 1 298 50 50 ASN HB2 H 2.691 0.04 2 299 50 50 ASN HB3 H 2.691 0.04 2 300 50 50 ASN HD21 H 6.828 0.04 2 301 50 50 ASN HD22 H 7.672 0.04 2 302 51 51 PRO HA H 3.798 0.04 1 303 51 51 PRO HB2 H 2.040 0.04 2 304 51 51 PRO HB3 H 1.744 0.04 2 305 51 51 PRO HD2 H 3.995 0.04 2 306 51 51 PRO HD3 H 3.465 0.04 2 307 51 51 PRO HG2 H 1.676 0.04 2 308 51 51 PRO HG3 H 1.541 0.04 2 309 52 52 LYS H H 7.451 0.04 1 310 52 52 LYS HA H 3.918 0.04 1 311 52 52 LYS HB2 H 1.443 0.04 2 312 52 52 LYS HB3 H 1.443 0.04 2 313 52 52 LYS HD2 H 1.749 0.04 2 314 52 52 LYS HD3 H 1.573 0.04 2 315 52 52 LYS HE2 H 2.915 0.04 2 316 52 52 LYS HE3 H 2.915 0.04 2 317 52 52 LYS HG2 H 1.318 0.04 2 318 52 52 LYS HG3 H 1.207 0.04 2 319 53 53 GLN H H 7.117 0.04 1 320 53 53 GLN HA H 4.205 0.04 1 321 53 53 GLN HB2 H 1.787 0.04 2 322 53 53 GLN HB3 H 1.842 0.04 2 323 53 53 GLN HE21 H 7.672 0.04 2 324 53 53 GLN HE22 H 6.999 0.04 2 325 53 53 GLN HG2 H 2.411 0.04 2 326 53 53 GLN HG3 H 2.163 0.04 2 327 54 54 THR H H 8.890 0.04 1 328 54 54 THR HA H 3.587 0.04 1 329 54 54 THR HB H 4.250 0.04 1 330 54 54 THR HG2 H 1.195 0.04 1 331 55 55 TRP H H 8.403 0.04 1 332 55 55 TRP HA H 4.424 0.04 1 333 55 55 TRP HB2 H 3.521 0.04 2 334 55 55 TRP HB3 H 3.115 0.04 2 335 55 55 TRP HD1 H 7.532 0.04 1 336 55 55 TRP HE1 H 9.858 0.04 1 337 55 55 TRP HE3 H 7.316 0.04 1 338 55 55 TRP HH2 H 6.841 0.04 1 339 55 55 TRP HZ2 H 7.489 0.04 1 340 55 55 TRP HZ3 H 6.481 0.04 1 341 56 56 VAL H H 5.743 0.04 1 342 56 56 VAL HA H 2.847 0.04 1 343 56 56 VAL HB H 1.730 0.04 1 344 56 56 VAL HG1 H -0.598 0.04 2 345 56 56 VAL HG2 H 0.275 0.04 2 346 57 57 LYS H H 7.477 0.04 1 347 57 57 LYS HA H 3.551 0.04 1 348 57 57 LYS HB2 H 1.680 0.04 2 349 57 57 LYS HB3 H 1.680 0.04 2 350 57 57 LYS HD2 H 1.486 0.04 2 351 57 57 LYS HD3 H 1.486 0.04 2 352 57 57 LYS HE2 H 2.757 0.04 2 353 57 57 LYS HE3 H 2.757 0.04 2 354 57 57 LYS HG2 H 1.415 0.04 2 355 57 57 LYS HG3 H 1.196 0.04 2 356 58 58 TYR H H 8.044 0.04 1 357 58 58 TYR HA H 4.106 0.04 1 358 58 58 TYR HB2 H 3.128 0.04 2 359 58 58 TYR HB3 H 3.128 0.04 2 360 58 58 TYR HD1 H 7.063 0.04 3 361 58 58 TYR HD2 H 7.063 0.04 3 362 58 58 TYR HE1 H 6.709 0.04 3 363 58 58 TYR HE2 H 6.709 0.04 3 364 59 59 ILE H H 7.469 0.04 1 365 59 59 ILE HA H 3.403 0.04 1 366 59 59 ILE HB H 1.803 0.04 1 367 59 59 ILE HD1 H 0.668 0.04 1 368 59 59 ILE HG12 H 0.871 0.04 1 369 59 59 ILE HG13 H 2.178 0.04 1 370 59 59 ILE HG2 H 0.596 0.04 1 371 60 60 VAL H H 8.230 0.04 1 372 60 60 VAL HA H 2.886 0.04 1 373 60 60 VAL HB H 1.703 0.04 1 374 60 60 VAL HG1 H 0.242 0.04 2 375 60 60 VAL HG2 H 0.305 0.04 2 376 61 61 ARG H H 7.825 0.04 1 377 61 61 ARG HA H 3.834 0.04 1 378 61 61 ARG HB2 H 1.768 0.04 2 379 61 61 ARG HB3 H 1.810 0.04 2 380 61 61 ARG HD2 H 3.102 0.04 2 381 61 61 ARG HD3 H 3.102 0.04 2 382 61 61 ARG HE H 7.176 0.04 1 383 61 61 ARG HG2 H 1.626 0.04 2 384 61 61 ARG HG3 H 1.444 0.04 2 385 62 62 LEU H H 7.713 0.04 1 386 62 62 LEU HA H 3.884 0.04 1 387 62 62 LEU HB2 H 1.548 0.04 2 388 62 62 LEU HB3 H 1.548 0.04 2 389 62 62 LEU HD1 H 0.687 0.04 2 390 62 62 LEU HD2 H 0.687 0.04 2 391 62 62 LEU HG H 1.422 0.04 1 392 63 63 LEU H H 8.233 0.04 1 393 63 63 LEU HA H 4.234 0.04 1 394 63 63 LEU HB2 H 1.901 0.04 2 395 63 63 LEU HB3 H 1.702 0.04 2 396 63 63 LEU HD1 H 0.804 0.04 2 397 63 63 LEU HD2 H 0.867 0.04 2 398 63 63 LEU HG H 1.818 0.04 1 399 64 64 SER H H 7.853 0.04 1 400 64 64 SER HA H 4.520 0.04 1 401 64 64 SER HB2 H 3.982 0.04 2 402 64 64 SER HB3 H 3.982 0.04 2 403 65 65 LYS H H 7.637 0.04 1 404 65 65 LYS HA H 4.215 0.04 1 405 65 65 LYS HB2 H 1.806 0.04 2 406 65 65 LYS HB3 H 1.626 0.04 2 407 65 65 LYS HD2 H 1.472 0.04 2 408 65 65 LYS HD3 H 1.472 0.04 2 409 65 65 LYS HE2 H 2.928 0.04 2 410 65 65 LYS HE3 H 2.928 0.04 2 411 65 65 LYS HG2 H 1.395 0.04 2 412 65 65 LYS HG3 H 1.395 0.04 2 413 66 66 LYS H H 8.086 0.04 1 414 66 66 LYS HA H 4.281 0.04 1 415 66 66 LYS HB2 H 1.739 0.04 2 416 66 66 LYS HB3 H 1.806 0.04 2 417 66 66 LYS HD2 H 1.638 0.04 2 418 66 66 LYS HD3 H 1.638 0.04 2 419 66 66 LYS HE2 H 2.951 0.04 2 420 66 66 LYS HE3 H 2.951 0.04 2 421 66 66 LYS HG2 H 1.374 0.04 2 422 66 66 LYS HG3 H 1.436 0.04 2 423 67 67 VAL H H 7.990 0.04 1 424 67 67 VAL HA H 4.056 0.04 1 425 67 67 VAL HB H 2.028 0.04 1 426 67 67 VAL HG1 H 0.882 0.04 2 427 67 67 VAL HG2 H 0.882 0.04 2 428 68 68 LYS H H 8.287 0.04 1 429 68 68 LYS HA H 4.246 0.04 1 430 68 68 LYS HB2 H 1.699 0.04 2 431 68 68 LYS HB3 H 1.756 0.04 2 432 68 68 LYS HD2 H 1.621 0.04 2 433 68 68 LYS HD3 H 1.621 0.04 2 434 68 68 LYS HE2 H 2.936 0.04 2 435 68 68 LYS HE3 H 2.936 0.04 2 436 68 68 LYS HG2 H 1.361 0.04 2 437 68 68 LYS HG3 H 1.361 0.04 2 438 69 69 ASN H H 8.412 0.04 1 439 69 69 ASN HA H 4.619 0.04 1 440 69 69 ASN HB2 H 2.683 0.04 2 441 69 69 ASN HB3 H 2.763 0.04 2 442 69 69 ASN HD21 H 6.830 0.04 2 443 69 69 ASN HD22 H 7.104 0.04 2 444 70 70 MET H H 7.906 0.04 1 445 70 70 MET HA H 4.229 0.04 1 446 70 70 MET HB2 H 2.029 0.04 2 447 70 70 MET HB3 H 1.886 0.04 2 448 70 70 MET HG2 H 2.442 0.04 2 449 70 70 MET HG3 H 2.442 0.04 2 stop_ save_