data_4314 #Corrected using PDB structure: 2HCC_ # #N.B. (Observed* = Observed shift + Offset correction) # #After reference correction, the following residues still #have a HA chemical shift difference (obs*-pred) greater than 0.7ppm: #NUM AA CS Observed* Predicted # 36 I HA 4.59 5.44 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.05 N/A N/A N/A N/A -0.25 # #bmr4314.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr4314.str file): #HA CA CB CO N HN #N/A N/A N/A N/A N/A N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 N/A N/A N/A N/A +/-0.10 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.834 N/A N/A N/A N/A 0.490 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.147 N/A N/A N/A N/A 0.383 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title "1H Assignments for the Human Chemokine HCC2" loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sticht Heinrich . . 2 Escher Sylvia E. . 3 Schweimer Kristian . . 4 Forssmann Wolf-Georg . . 5 Roesch Paul . . 6 Adermann Knut . . stop_ _BMRB_accession_number 4314 _BMRB_flat_file_name bmr4314.str _Entry_type new _Submission_date 1999-03-04 _Accession_date 1999-03-04 _Entry_origination author _NMR_STAR_version 2.1 _Experimental_method NMR loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count '1H chemical shifts' 401 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_full ; Sticht, H., Escher, S. E., Schweimer, K., Forssmann, W-G., Roesch, P., and Adermann, K., "Solution Structure of the Human CC chemokine 2:A Monomeric Representative of the CC chemokine Subtype," Biochemistry 38, 5995-6002 (1999). ; _Citation_title ; Solution Structure of the Human CC chemokine 2:A Monomeric Representative of the CC chemokine Subtype ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 99255353 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Sticht Heinrich . . 2 Escher Sylvia E. . 3 Schweimer Kristian . . 4 Forssmann Wolf-Georg . . 5 Roesch Paul . . 6 Adermann Knut . . stop_ _Journal_abbreviation Biochemistry _Journal_name_full Biochemistry _Journal_volume 38 _Journal_issue 19 _Page_first 5995 _Page_last 6002 _Year 1999 save_ ################################## # Molecular system description # ################################## save_system_HCC-2 _Saveframe_category molecular_system _Mol_system_name "HCC-2 chemokine" _Abbreviation_common HCC-2 loop_ _Mol_system_component_name _Mol_label "HCC-2 monomer" $HCC-2 stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 2HCC "Solution Structure Of The Human Chemokine Hcc-2, Nmr, 30 Structures" . stop_ save_ ######################## # Monomeric polymers # ######################## save_HCC-2 _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HCC-2 _Abbreviation_common HCC-2 ############################## # Polymer residue sequence # ############################## _Residue_count 66 _Mol_residue_sequence ; HFAADCCTSYISQSIPCSLM KSYFETSSECSKPGVIFLTK KGRQVCAKPSGPGVQDCMKK LKPYSI ; loop_ _Residue_seq_code _Residue_label 1 HIS 2 PHE 3 ALA 4 ALA 5 ASP 6 CYS 7 CYS 8 THR 9 SER 10 TYR 11 ILE 12 SER 13 GLN 14 SER 15 ILE 16 PRO 17 CYS 18 SER 19 LEU 20 MET 21 LYS 22 SER 23 TYR 24 PHE 25 GLU 26 THR 27 SER 28 SER 29 GLU 30 CYS 31 SER 32 LYS 33 PRO 34 GLY 35 VAL 36 ILE 37 PHE 38 LEU 39 THR 40 LYS 41 LYS 42 GLY 43 ARG 44 GLN 45 VAL 46 CYS 47 ALA 48 LYS 49 PRO 50 SER 51 GLY 52 PRO 53 GLY 54 VAL 55 GLN 56 ASP 57 CYS 58 MET 59 LYS 60 LYS 61 LEU 62 LYS 63 PRO 64 TYR 65 SER 66 ILE stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-04-29 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 2HCC "Solution Structure Of The Human ChemokineHcc-2, Nmr, 30 Structures" 100.00 66 100 100 1e-33 EMBL CAA94306.1 "chemokine CC-2 [Homo sapiens]" 58.41 113 100 100 1e-33 EMBL CAA94308.1 "chemokine CC-2 [Homo sapiens]" 58.41 113 100 100 1e-33 GenBank AAB94617.1 "MIP-1 delta [Homo sapiens]" 58.41 113 100 100 1e-33 GenBank AAC63328.1 "small inducible cytokine A15 precursor[Homo sapiens]" 58.41 113 100 100 1e-33 GenBank AAD10847.1 "chemokine [Homo sapiens]" 58.41 113 100 100 1e-33 REF NP_004158.2 "chemokine (C-C motif) ligand 15precursor; leukotactin 1; new CC chemokine 3; macrophageinflammatory protein 5; chemokine CC-2; MIP-1 delta;small inducible cytokine subfamily A (Cys-Cys), member15 [Homo sapiens]" 58.41 113 100 100 1e-33 REF NP_116740.2 "chemokine (C-C motif) ligand 15precursor; leukotactin 1; new CC chemokine 3; macrophageinflammatory protein 5; chemokine CC-2; MIP-1 delta;small inducible cytokine subfamily A (Cys-Cys), member15 [Homo sapiens]" 58.41 113 100 100 1e-33 REF NP_116741.1 "chemokine (C-C motif) ligand 15precursor; leukotactin 1; new CC chemokine 3; macrophageinflammatory protein 5; chemokine CC-2; MIP-1 delta;small inducible cytokine subfamily A (Cys-Cys), member15 [Homo sapiens]" 58.41 113 100 100 1e-33 SWISS-PROT Q16663 "SY15_HUMAN Small inducible cytokine A15precursor (CCL15) (Macrophage inflammatory protein 5)(MIP-5) (Chemokine CC-2) (HCC-2) (NCC-3) (MIP-1 delta)(Leukotactin-1) (LKN-1) (Mrp-2b)" 58.41 113 100 100 1e-33 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bond_definitions _Saveframe_category crosslink_bonds loop_ _Bond_order _Bond_type _Atom_one_mol_system_component_name _Atom_one_residue_seq_code _Atom_one_residue_label _Atom_one_atom_name _Atom_two_mol_system_component_name _Atom_two_residue_seq_code _Atom_two_residue_label _Atom_two_atom_name single disulfide "HCC-2 monomer" 6 CYS SG "HCC-2 monomer" 30 CYS SG single disulfide "HCC-2 monomer" 7 CYS SG "HCC-2 monomer" 46 CYS SG single disulfide "HCC-2 monomer" 17 CYS SG "HCC-2 monomer" 57 CYS SG stop_ loop_ _Deleted_atom_mol_system_component_name _Deleted_atom_residue_seq_code _Deleted_atom_residue_label _Deleted_atom_name "HCC-2 monomer" 6 CYS HG "HCC-2 monomer" 7 CYS HG "HCC-2 monomer" 17 CYS HG "HCC-2 monomer" 30 CYS HG "HCC-2 monomer" 46 CYS HG "HCC-2 monomer" 57 CYS HG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $HCC-2 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 $HCC-2 'recombinant technology' Yeast Pichia pastoris . . stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $HCC-2 1.7 mM . stop_ save_ ############################ # Computer software used # ############################ save_NDEE _Saveframe_category software _Name NDEE _Version 2.0 loop_ _Task ; data processing graphical data evaluation ; stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer-1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 600 save_ save_NMR_spectrometer-2 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model AMX _Field_strength 400 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Details ; 1H-1H NOESY 1H-1H TOCSY 1H-1H DQF-COSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 3.0 0.2 na temperature 298 1.2 K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference _Saveframe_category chemical_shift_reference 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 0.0 internal direct . . . 1.0 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 3 Aromatic atoms on opposite sides of the ring # # (e.g. Tyr HE1 and HE2 protons) # # 4 Intraresidue ambiguities (e.g. Lys HG and # # HD protons) # # 5 Interresidue ambiguities (Lys 12 vs. Lys 27) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $Ex-cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "HCC-2 monomer" loop_ _Atom_shift_assign_ID _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 HIS HA H 4.28 0.01 1 2 1 HIS HB2 H 3.37 0.01 2 3 1 HIS HB3 H 3.32 0.01 2 4 1 HIS HD2 H 7.36 0.01 1 5 1 HIS HE1 H 8.64 0.01 1 6 2 PHE H H 8.69 0.01 1 7 2 PHE HA H 4.65 0.01 1 8 2 PHE HB2 H 3.03 0.01 1 9 2 PHE HB3 H 3.03 0.01 1 10 2 PHE HD1 H 7.22 0.01 1 11 2 PHE HD2 H 7.22 0.01 1 12 2 PHE HE1 H 7.30 0.01 1 13 2 PHE HE2 H 7.30 0.01 1 14 2 PHE HZ H 7.26 0.01 1 15 3 ALA H H 8.30 0.01 1 16 3 ALA HA H 4.28 0.01 1 17 3 ALA HB H 1.32 0.01 1 18 4 ALA H H 8.04 0.01 1 19 4 ALA HA H 4.26 0.01 1 20 4 ALA HB H 1.37 0.01 1 21 5 ASP H H 8.29 0.01 1 22 5 ASP HA H 4.81 0.01 1 23 5 ASP HB2 H 3.03 0.01 2 24 5 ASP HB3 H 2.86 0.01 2 25 6 CYS H H 8.07 0.01 1 26 6 CYS HA H 5.20 0.01 1 27 6 CYS HB2 H 3.54 0.01 2 28 6 CYS HB3 H 2.61 0.01 2 29 7 CYS H H 9.43 0.01 1 30 7 CYS HA H 4.82 0.01 1 31 7 CYS HB2 H 2.98 0.01 2 32 7 CYS HB3 H 2.60 0.01 2 33 8 THR H H 8.90 0.01 1 34 8 THR HA H 4.23 0.01 1 35 8 THR HB H 4.28 0.01 1 36 8 THR HG2 H 1.15 0.01 1 37 9 SER H H 7.62 0.01 1 38 9 SER HA H 4.27 0.01 1 39 9 SER HB2 H 3.79 0.01 1 40 9 SER HB3 H 3.79 0.01 1 41 10 TYR H H 8.30 0.01 1 42 10 TYR HA H 5.02 0.01 1 43 10 TYR HB2 H 3.08 0.01 2 44 10 TYR HB3 H 2.66 0.01 2 45 10 TYR HD1 H 6.87 0.01 1 46 10 TYR HD2 H 6.87 0.01 1 47 10 TYR HE1 H 6.80 0.01 1 48 10 TYR HE2 H 6.80 0.01 1 49 11 ILE H H 8.53 0.01 1 50 11 ILE HA H 4.46 0.01 1 51 11 ILE HB H 2.05 0.01 1 52 11 ILE HG12 H 1.65 0.01 2 53 11 ILE HG13 H 1.34 0.01 2 54 11 ILE HG2 H 0.81 0.01 1 55 11 ILE HD1 H 1.11 0.01 1 56 12 SER H H 8.64 0.01 1 57 12 SER HA H 4.67 0.01 1 58 12 SER HB2 H 3.98 0.01 2 59 12 SER HB3 H 3.92 0.01 2 60 13 GLN H H 7.49 0.01 1 61 13 GLN HA H 4.46 0.01 1 62 13 GLN HB2 H 2.16 0.01 2 63 13 GLN HB3 H 2.00 0.01 2 64 13 GLN HG2 H 2.36 0.01 1 65 13 GLN HG3 H 2.36 0.01 1 66 13 GLN HE21 H 7.47 0.01 2 67 13 GLN HE22 H 6.90 0.01 2 68 14 SER H H 8.36 0.01 1 69 14 SER HA H 4.14 0.01 1 70 14 SER HB2 H 3.69 0.01 2 71 14 SER HB3 H 3.65 0.01 2 72 15 ILE H H 7.14 0.01 1 73 15 ILE HA H 3.88 0.01 1 74 15 ILE HB H 1.54 0.01 1 75 15 ILE HG12 H 1.08 0.01 2 76 15 ILE HG13 H 0.74 0.01 2 77 15 ILE HG2 H 0.16 0.01 1 78 15 ILE HD1 H 0.34 0.01 1 79 16 PRO HA H 4.84 0.01 1 80 16 PRO HB2 H 1.94 0.01 1 81 16 PRO HB3 H 1.94 0.01 1 82 16 PRO HG2 H 2.18 0.01 2 83 16 PRO HG3 H 2.06 0.01 2 84 16 PRO HD2 H 3.96 0.01 2 85 16 PRO HD3 H 3.16 0.01 2 86 17 CYS H H 8.02 0.01 1 87 17 CYS HA H 3.89 0.01 1 88 17 CYS HB2 H 3.00 0.01 2 89 17 CYS HB3 H 2.96 0.01 2 90 18 SER H H 8.51 0.01 1 91 18 SER HA H 4.29 0.01 1 92 18 SER HB2 H 3.98 0.01 2 93 18 SER HB3 H 3.93 0.01 2 94 19 LEU H H 7.68 0.01 1 95 19 LEU HA H 4.46 0.01 1 96 19 LEU HB2 H 1.87 0.01 2 97 19 LEU HB3 H 1.80 0.01 2 98 19 LEU HG H 1.72 0.01 1 99 19 LEU HD1 H 0.96 0.01 2 100 19 LEU HD2 H 0.88 0.01 2 101 20 MET H H 8.05 0.01 1 102 20 MET HA H 4.98 0.01 1 103 20 MET HB2 H 2.51 0.01 2 104 20 MET HB3 H 2.02 0.01 2 105 20 MET HG2 H 2.74 0.01 2 106 20 MET HG3 H 2.37 0.01 2 107 20 MET HE H 1.77 0.01 1 108 21 LYS H H 9.53 0.01 1 109 21 LYS HA H 4.73 0.01 1 110 21 LYS HB2 H 1.69 0.01 1 111 21 LYS HB3 H 1.69 0.01 1 112 21 LYS HG2 H 1.36 0.01 1 113 21 LYS HG3 H 1.36 0.01 1 114 21 LYS HE2 H 3.01 0.01 1 115 21 LYS HE3 H 3.01 0.01 1 116 21 LYS HZ H 7.56 0.01 1 117 22 SER H H 7.99 0.01 1 118 22 SER HA H 4.73 0.01 1 119 22 SER HB2 H 4.10 0.01 2 120 22 SER HB3 H 3.84 0.01 2 121 23 TYR H H 7.99 0.01 1 122 23 TYR HA H 5.66 0.01 1 123 23 TYR HB2 H 2.41 0.01 2 124 23 TYR HB3 H 1.98 0.01 2 125 23 TYR HD1 H 6.58 0.01 1 126 23 TYR HD2 H 6.58 0.01 1 127 23 TYR HE1 H 6.78 0.01 1 128 23 TYR HE2 H 6.78 0.01 1 129 24 PHE H H 9.11 0.01 1 130 24 PHE HA H 4.70 0.01 1 131 24 PHE HB2 H 3.21 0.01 2 132 24 PHE HB3 H 3.02 0.01 2 133 24 PHE HD1 H 6.97 0.01 1 134 24 PHE HD2 H 6.97 0.01 1 135 24 PHE HE1 H 7.11 0.01 1 136 24 PHE HE2 H 7.11 0.01 1 137 24 PHE HZ H 7.19 0.01 1 138 25 GLU H H 8.94 0.01 1 139 25 GLU HA H 4.77 0.01 1 140 25 GLU HB2 H 2.34 0.01 2 141 25 GLU HB3 H 2.11 0.01 2 142 25 GLU HG2 H 2.66 0.01 2 143 25 GLU HG3 H 2.59 0.01 2 144 26 THR H H 8.11 0.01 1 145 26 THR HA H 4.50 0.01 1 146 26 THR HB H 5.01 0.01 1 147 26 THR HG2 H 1.36 0.01 1 148 27 SER H H 8.95 0.01 1 149 27 SER HA H 4.46 0.01 1 150 27 SER HB2 H 4.23 0.01 2 151 27 SER HB3 H 4.05 0.01 2 152 28 SER H H 9.00 0.01 1 153 28 SER HA H 4.35 0.01 1 154 28 SER HB2 H 4.08 0.01 2 155 28 SER HB3 H 4.02 0.01 2 156 29 GLU H H 8.36 0.01 1 157 29 GLU HA H 4.27 0.01 1 158 29 GLU HB2 H 1.91 0.01 2 159 29 GLU HB3 H 1.87 0.01 2 160 29 GLU HG2 H 2.44 0.01 2 161 29 GLU HG3 H 2.14 0.01 2 162 30 CYS H H 7.61 0.01 1 163 30 CYS HA H 4.69 0.01 1 164 30 CYS HB2 H 3.57 0.01 2 165 30 CYS HB3 H 2.86 0.01 2 166 31 SER H H 8.76 0.01 1 167 31 SER HA H 4.17 0.01 1 168 31 SER HB2 H 3.97 0.01 1 169 31 SER HB3 H 3.97 0.01 1 170 32 LYS H H 8.08 0.01 1 171 32 LYS HA H 4.87 0.01 1 172 32 LYS HB2 H 1.79 0.01 1 173 32 LYS HB3 H 1.79 0.01 1 174 32 LYS HG2 H 1.43 0.01 2 175 32 LYS HG3 H 1.88 0.01 2 176 32 LYS HD2 H 1.64 0.01 1 177 32 LYS HD3 H 1.64 0.01 1 178 32 LYS HE2 H 2.96 0.01 1 179 32 LYS HE3 H 2.96 0.01 1 180 32 LYS HZ H 7.54 0.01 1 181 33 PRO HA H 4.65 0.01 1 182 33 PRO HB2 H 2.32 0.01 2 183 33 PRO HB3 H 1.81 0.01 2 184 33 PRO HG2 H 2.05 0.01 2 185 33 PRO HG3 H 1.96 0.01 2 186 33 PRO HD2 H 3.82 0.01 2 187 33 PRO HD3 H 3.65 0.01 2 188 34 GLY H H 8.46 0.01 1 189 34 GLY HA2 H 4.64 0.01 2 190 34 GLY HA3 H 4.03 0.01 2 191 35 VAL H H 9.00 0.01 1 192 35 VAL HA H 4.30 0.01 1 193 35 VAL HB H 1.68 0.01 1 194 35 VAL HG1 H 0.79 0.01 2 195 35 VAL HG2 H 0.25 0.01 2 196 36 ILE H H 8.67 0.01 1 197 36 ILE HA H 4.64 0.01 1 198 36 ILE HB H 0.57 0.01 1 199 36 ILE HG12 H 1.31 0.01 1 200 36 ILE HG13 H 1.31 0.01 1 201 36 ILE HG2 H 0.50 0.01 1 202 36 ILE HD1 H 0.79 0.01 1 203 37 PHE H H 9.24 0.01 1 204 37 PHE HA H 4.83 0.01 1 205 37 PHE HB2 H 3.49 0.01 2 206 37 PHE HB3 H 2.81 0.01 2 207 37 PHE HD1 H 7.12 0.01 1 208 37 PHE HD2 H 7.12 0.01 1 209 37 PHE HE1 H 6.87 0.01 1 210 37 PHE HE2 H 6.87 0.01 1 211 38 LEU H H 8.56 0.01 1 212 38 LEU HA H 5.30 0.01 1 213 38 LEU HB2 H 1.57 0.01 1 214 38 LEU HB3 H 1.57 0.01 1 215 38 LEU HG H 1.52 0.01 1 216 38 LEU HD1 H 0.77 0.01 1 217 38 LEU HD2 H 0.77 0.01 1 218 39 THR H H 9.49 0.01 1 219 39 THR HA H 5.11 0.01 1 220 39 THR HB H 4.85 0.01 1 221 39 THR HG1 H 6.21 0.01 1 222 39 THR HG2 H 1.31 0.01 1 223 40 LYS H H 8.84 0.01 1 224 40 LYS HA H 3.97 0.01 1 225 40 LYS HB2 H 2.07 0.01 2 226 40 LYS HB3 H 1.81 0.01 2 227 40 LYS HG2 H 1.41 0.01 2 228 40 LYS HG3 H 1.29 0.01 2 229 40 LYS HD2 H 1.72 0.01 2 230 40 LYS HD3 H 1.68 0.01 2 231 40 LYS HE2 H 2.99 0.01 1 232 40 LYS HE3 H 2.99 0.01 1 233 40 LYS HZ H 7.55 0.01 1 234 41 LYS H H 7.52 0.01 1 235 41 LYS HA H 4.49 0.01 1 236 41 LYS HB2 H 2.12 0.01 2 237 41 LYS HB3 H 1.63 0.01 2 238 41 LYS HG2 H 1.54 0.01 2 239 41 LYS HG3 H 1.41 0.01 2 240 41 LYS HD2 H 1.69 0.01 1 241 41 LYS HD3 H 1.69 0.01 1 242 41 LYS HE2 H 3.02 0.01 1 243 41 LYS HE3 H 3.02 0.01 1 244 42 GLY H H 8.05 0.01 1 245 42 GLY HA2 H 4.25 0.01 2 246 42 GLY HA3 H 3.66 0.01 2 247 43 ARG H H 7.65 0.01 1 248 43 ARG HA H 4.58 0.01 1 249 43 ARG HB2 H 1.92 0.01 2 250 43 ARG HB3 H 1.71 0.01 2 251 43 ARG HG2 H 1.65 0.01 2 252 43 ARG HG3 H 1.52 0.01 2 253 43 ARG HD2 H 3.23 0.01 2 254 43 ARG HD3 H 3.16 0.01 2 255 43 ARG HE H 7.18 0.01 1 256 44 GLN H H 8.62 0.01 1 257 44 GLN HA H 5.20 0.01 1 258 44 GLN HB2 H 2.01 0.01 2 259 44 GLN HB3 H 1.91 0.01 2 260 44 GLN HG2 H 2.54 0.01 2 261 44 GLN HG3 H 2.13 0.01 2 262 44 GLN HE21 H 7.43 0.01 2 263 44 GLN HE22 H 7.00 0.01 2 264 45 VAL H H 9.48 0.01 1 265 45 VAL HA H 4.36 0.01 1 266 45 VAL HB H 2.04 0.01 1 267 45 VAL HG1 H 0.91 0.01 2 268 45 VAL HG2 H 0.85 0.01 2 269 46 CYS H H 8.80 0.01 1 270 46 CYS HA H 5.24 0.01 1 271 46 CYS HB2 H 3.46 0.01 2 272 46 CYS HB3 H 3.18 0.01 2 273 47 ALA H H 9.75 0.01 1 274 47 ALA HA H 5.12 0.01 1 275 47 ALA HB H 1.59 0.01 1 276 48 LYS H H 8.80 0.01 1 277 48 LYS HA H 4.02 0.01 1 278 48 LYS HB2 H 1.48 0.01 2 279 48 LYS HB3 H 1.16 0.01 2 280 48 LYS HG2 H 0.89 0.01 2 281 48 LYS HG3 H 0.66 0.01 2 282 48 LYS HD2 H 1.38 0.01 1 283 48 LYS HD3 H 1.38 0.01 1 284 48 LYS HE2 H 2.69 0.01 1 285 48 LYS HE3 H 2.69 0.01 1 286 48 LYS HZ H 7.48 0.01 1 287 49 PRO HA H 4.12 0.01 1 288 49 PRO HB2 H 2.29 0.01 2 289 49 PRO HB3 H 1.94 0.01 2 290 49 PRO HG2 H 2.12 0.01 2 291 49 PRO HG3 H 1.79 0.01 2 292 49 PRO HD2 H 3.64 0.01 1 293 49 PRO HD3 H 3.64 0.01 1 294 50 SER H H 7.32 0.01 1 295 50 SER HA H 4.70 0.01 1 296 50 SER HB2 H 4.09 0.01 2 297 50 SER HB3 H 3.78 0.01 2 298 51 GLY H H 8.13 0.01 1 299 51 GLY HA2 H 4.21 0.01 2 300 51 GLY HA3 H 3.79 0.01 2 301 52 PRO HA H 4.48 0.01 1 302 52 PRO HB2 H 2.25 0.01 2 303 52 PRO HB3 H 1.86 0.01 2 304 52 PRO HG2 H 2.13 0.01 2 305 52 PRO HG3 H 1.98 0.01 2 306 52 PRO HD2 H 3.66 0.01 1 307 52 PRO HD3 H 3.66 0.01 1 308 53 GLY H H 9.15 0.01 1 309 53 GLY HA2 H 4.15 0.01 2 310 53 GLY HA3 H 3.93 0.01 2 311 54 VAL H H 7.68 0.01 1 312 54 VAL HA H 3.36 0.01 1 313 54 VAL HB H 2.07 0.01 1 314 54 VAL HG1 H 1.06 0.01 2 315 54 VAL HG2 H 0.96 0.01 2 316 55 GLN H H 8.91 0.01 1 317 55 GLN HA H 4.09 0.01 1 318 55 GLN HB2 H 2.14 0.01 2 319 55 GLN HB3 H 1.96 0.01 2 320 55 GLN HG2 H 2.60 0.01 2 321 55 GLN HG3 H 2.51 0.01 2 322 55 GLN HE21 H 7.68 0.01 2 323 55 GLN HE22 H 6.86 0.01 2 324 56 ASP H H 8.83 0.01 1 325 56 ASP HA H 4.32 0.01 1 326 56 ASP HB2 H 2.61 0.01 2 327 56 ASP HB3 H 2.53 0.01 2 328 57 CYS H H 7.71 0.01 1 329 57 CYS HA H 4.77 0.01 1 330 57 CYS HB2 H 3.26 0.01 2 331 57 CYS HB3 H 2.62 0.01 2 332 58 MET H H 8.45 0.01 1 333 58 MET HA H 3.44 0.01 1 334 58 MET HB2 H 1.90 0.01 2 335 58 MET HB3 H 1.72 0.01 2 336 58 MET HG2 H 2.25 0.01 2 337 58 MET HG3 H 0.70 0.01 2 338 58 MET HE H 1.83 0.01 1 339 59 LYS H H 7.24 0.01 1 340 59 LYS HA H 4.12 0.01 1 341 59 LYS HB2 H 1.95 0.01 2 342 59 LYS HB3 H 1.91 0.01 2 343 59 LYS HG2 H 1.53 0.01 1 344 59 LYS HG3 H 1.53 0.01 1 345 59 LYS HD2 H 1.73 0.01 2 346 59 LYS HD3 H 1.68 0.01 2 347 59 LYS HE2 H 3.02 0.01 1 348 59 LYS HE3 H 3.02 0.01 1 349 60 LYS H H 7.56 0.01 1 350 60 LYS HA H 4.31 0.01 1 351 60 LYS HB2 H 2.04 0.01 1 352 60 LYS HB3 H 2.04 0.01 1 353 60 LYS HG2 H 1.51 0.01 1 354 60 LYS HG3 H 1.51 0.01 1 355 60 LYS HD2 H 1.67 0.01 1 356 60 LYS HD3 H 1.67 0.01 1 357 60 LYS HE2 H 2.99 0.01 1 358 60 LYS HE3 H 2.99 0.01 1 359 61 LEU H H 7.69 0.01 1 360 61 LEU HA H 4.72 0.01 1 361 61 LEU HB2 H 1.65 0.01 1 362 61 LEU HB3 H 1.65 0.01 1 363 61 LEU HG H 1.99 0.01 1 364 61 LEU HD1 H 0.94 0.01 2 365 61 LEU HD2 H 0.80 0.01 2 366 62 LYS H H 8.17 0.01 1 367 62 LYS HA H 4.80 0.01 1 368 62 LYS HB2 H 1.91 0.01 1 369 62 LYS HB3 H 1.91 0.01 1 370 62 LYS HG2 H 1.56 0.01 1 371 62 LYS HG3 H 1.56 0.01 1 372 62 LYS HD2 H 1.76 0.01 1 373 62 LYS HD3 H 1.76 0.01 1 374 62 LYS HE2 H 3.04 0.01 1 375 62 LYS HE3 H 3.04 0.01 1 376 63 PRO HA H 4.17 0.01 1 377 63 PRO HB2 H 2.02 0.01 2 378 63 PRO HB3 H 1.69 0.01 2 379 63 PRO HG2 H 1.99 0.01 1 380 63 PRO HG3 H 1.99 0.01 1 381 63 PRO HD2 H 3.84 0.01 2 382 63 PRO HD3 H 3.64 0.01 2 383 64 TYR H H 8.35 0.01 1 384 64 TYR HA H 4.53 0.01 1 385 64 TYR HB2 H 3.07 0.01 2 386 64 TYR HB3 H 2.91 0.01 2 387 64 TYR HD1 H 7.00 0.01 1 388 64 TYR HD2 H 7.00 0.01 1 389 64 TYR HE1 H 6.72 0.01 1 390 64 TYR HE2 H 6.72 0.01 1 391 65 SER H H 7.82 0.01 1 392 65 SER HA H 4.37 0.01 1 393 65 SER HB2 H 3.69 0.01 2 394 65 SER HB3 H 3.65 0.01 2 395 66 ILE H H 7.75 0.01 1 396 66 ILE HA H 4.13 0.01 1 397 66 ILE HB H 1.76 0.01 1 398 66 ILE HG12 H 1.35 0.01 2 399 66 ILE HG13 H 1.09 0.01 2 400 66 ILE HG2 H 0.81 0.01 1 401 66 ILE HD1 H 0.82 0.01 1 stop_ save_