data_5073 #Corrected using PDB structure: 1HUMB # #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 # 14 S HA 4.17 3.44 # 19 K HA 2.12 2.88 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 47 S CB 62.75 70.00 # 48 K CB 33.92 40.35 # 51 C CB 48.13 41.21 # #After reference correction, the following residues still #have a N chemical shift difference (obs*-pred) greater than 10.0ppm: #NUM AA CS Observed* Predicted # 33 S N 123.70 106.70 # 47 S N 112.33 124.44 # #After reference correction, the following residues still #have a HN chemical shift difference (obs*-pred) greater than 2.0ppm: #NUM AA CS Observed* Predicted # 20 L H 5.10 7.39 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #-0.02 0.28 0.43 N/A -0.21 -0.11 # #bmr5073.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr5073.str file): #HA CA CB CO N HN #N/A +0.36 +0.36 N/A -0.21 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.19 +/-0.29 N/A +/-0.47 +/-0.11 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.858 0.955 0.987 N/A 0.589 0.524 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.162 0.758 1.107 N/A 1.786 0.416 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; Solution structure of the monomeric variant of the chemokine MIP-1beta ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim S. . . 2 Jao S. . . 3 Laurence J. S. . 4 LiWang P. J. . stop_ _BMRB_accession_number 5073 _BMRB_flat_file_name bmr5073.str _Entry_type new _Submission_date 2001-07-09 _Accession_date 2001-07-09 _Entry_origination author _NMR_STAR_version 2.1.1 _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' 318 '15N chemical shifts' 62 '13C chemical shifts' 190 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Structural Comparison of Monomeric Variants of the Chemokine MIP-1beta having Differing Ability to bind the Receptor CCR5 ; _Citation_status published _Citation_type journal _MEDLINE_UI_code 21426425 _PubMed_ID 11535053 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Kim S. . . 2 Jao S. . . 3 Laurence J. S. . 4 LiWang P. J. . stop_ _Journal_abbreviation Biochemistry _Journal_volume 40 _Journal_issue 36 _Page_first 10782 _Page_last 10791 _Year 2001 loop_ _Keyword "MIP-1beta" "chemokine" "macrophage inflammatory protein" stop_ save_ ################################## # Molecular system description # ################################## save_system_MIP-1beta _Saveframe_category molecular_system _Mol_system_name "macrophage inflammatory protein 1-beta (MIP-1beta)" _Abbreviation_common MIP _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "MIP-1-beta" $MIP stop_ _System_physical_state native _System_oligomer_state monomer _System_paramagnetic no _System_thiol_state 'all disulfide bound' loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Database_entry_details PDB 1JE4 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_MIP _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "MIP-1 beta" _Name_variant . _Abbreviation_common MIP _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 69 _Mol_residue_sequence ; APMGSDPPTACCASYTARKL PRNFVVDYYETSSLCSQPAV VFQTKRSKQVCADPSESWVQ EYVYDLELN ; loop_ _Residue_seq_code _Residue_label 1 ALA 2 PRO 3 MET 4 GLY 5 SER 6 ASP 7 PRO 8 PRO 9 THR 10 ALA 11 CYS 12 CYS 13 ALA 14 SER 15 TYR 16 THR 17 ALA 18 ARG 19 LYS 20 LEU 21 PRO 22 ARG 23 ASN 24 PHE 25 VAL 26 VAL 27 ASP 28 TYR 29 TYR 30 GLU 31 THR 32 SER 33 SER 34 LEU 35 CYS 36 SER 37 GLN 38 PRO 39 ALA 40 VAL 41 VAL 42 PHE 43 GLN 44 THR 45 LYS 46 ARG 47 SER 48 LYS 49 GLN 50 VAL 51 CYS 52 ALA 53 ASP 54 PRO 55 SER 56 GLU 57 SER 58 TRP 59 VAL 60 GLN 61 GLU 62 TYR 63 VAL 64 TYR 65 ASP 66 LEU 67 GLU 68 LEU 69 ASN stop_ _Sequence_homology_query_date 2004-07-29 _Sequence_homology_query_revised_last_date 2004-07-16 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 1JE4 "A Chain A, Solution Structure Of TheMonomeric Variant Of The Chemokine Mip-1beta" 100.00 69 100 100 3e-35 PDB 1HUM "A Chain A, Human Macrophage InflammatoryProtein 1 Beta (Hmip-1b) (Nmr, Minimized AverageStructure)" 100.00 69 99 99 2e-34 PDB 1HUN "A Chain A, Human Macrophage InflammatoryProtein 1 Beta (Hmip-1b) (Nmr, 35 Structures)" 100.00 69 99 99 2e-34 EMBL CAA34291.1 "cytokine 21 [Homo sapiens]" 75.00 92 99 99 2e-34 EMBL CAA37723.1 "LAG-1 [Homo sapiens]" 75.00 92 99 99 2e-34 EMBL CAG46916.1 "CCL4 [Homo sapiens]" 75.00 92 99 99 2e-34 GenBank AAA51576.1 "act-2 protein precursor" 75.00 92 99 99 2e-34 GenBank AAA57256.1 lymphokine 75.00 92 99 99 2e-34 PIR C60407 "monocyte adherence-induced protein 5 beta -human (fragment)" 138.00 50 98 100 2e-22 PIR A31767 "macrophage inflammatory protein 1-betaprecursor [validated] - human" 75.00 92 99 99 2e-34 REF NP_002975.1 "chemokine (C-C motif) ligand 4precursor; lymphocyte-activation gene 1; smallinducible cytokine A4 (homologous to mouse Mip-1b);small inducible cytokine A4 [Homo sapiens]" 75.00 92 99 99 2e-34 SWISS-PROT P13236 "SY04_HUMAN Small inducible cytokine A4precursor (CCL4) (Macrophage inflammatory protein1-beta) (MIP-1-beta) (T-cell activation protein 2)(ACT-2) (PAT 744) (H400) (SIS-gamma) (Lymphocyteactivation gene-1 protein) (LAG-1) (HC21) (G-26 Tlymphocyte-secreted protein)" 75.00 92 99 99 2e-34 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 "MIP-1-beta" 11 CYS SG "MIP-1-beta" 35 CYS SG single disulfide "MIP-1-beta" 12 CYS SG "MIP-1-beta" 51 CYS SG stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species $MIP 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 $MIP 'recombinant technology' "E. coli" . . . . 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 _Concentration_min_value _Concentration_max_value _Isotopic_labeling $MIP . mM 1 2 "[U-15N; U-13C]" "sodium phosphate" 20 mM . . . H2O 90 % . . . D2O 10 % . . . stop_ save_ ############################ # Computer software used # ############################ save_NMRPipe _Saveframe_category software _Name NMRPipe loop_ _Task processing stop_ _Details Delaglio save_ save_CNS _Saveframe_category software _Name CNS _Version 1.0 loop_ _Task "structure solution" stop_ _Details Brunger save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 600 save_ ############################# # NMR applied experiments # ############################# save_NMR_applied_experiment _Saveframe_category NMR_applied_experiment _Experiment_name ; 3D 13C-separated NOESY 3D 15N-separated NOESY HNHA ; save_ ####################### # Sample conditions # ####################### save_sample_cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 2.5 . n/a temperature 298 . K 'ionic strength' 20 . mM pressure 1 . atm 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 . H 1 . ppm . . . . . . . . N 15 . ppm . . . . . . . . C 13 . ppm . . . . . . . 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_chemical_shift_set_1 _Saveframe_category assigned_chemical_shifts loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_cond_1 _Chem_shift_reference_set_label $chemical_shift_reference _Mol_system_component_name "MIP-1-beta" 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 2 PRO HA H 4.54 . . 2 2 PRO HB3 H 1.89 . . 3 2 PRO HB2 H 2.27 . . 4 2 PRO HG2 H 1.98 . . 5 2 PRO HG3 H 2.02 . . 6 2 PRO HD2 H 3.73 . . 7 2 PRO HD3 H 3.64 . . 8 2 PRO CA C 63.50 . . 9 2 PRO CB C 32.44 . . 10 2 PRO CG C 27.60 . . 11 2 PRO CD C 50.82 . . 12 3 MET H H 8.61 . . 13 3 MET N N 121.51 . . 14 3 MET HA H 4.48 . . 15 3 MET HB2 H 2.09 . . 16 3 MET HB3 H 2.06 . . 17 3 MET HG2 H 2.62 . . 18 3 MET HG3 H 2.59 . . 19 3 MET CA C 56.26 . . 21 3 MET CG C 32.44 . . 22 4 GLY H H 8.50 . . 23 4 GLY N N 110.48 . . 24 4 GLY HA2 H 4.00 . . 25 4 GLY HA3 H 4.00 . . 26 4 GLY CA C 45.56 . . 27 5 SER H H 8.15 . . 28 5 SER N N 115.15 . . 29 5 SER HA H 4.48 . . 30 5 SER HB2 H 3.85 . . 31 5 SER CA C 58.68 . . 32 5 SER CB C 64.47 . . 33 6 ASP H H 8.42 . . 35 6 ASP HA H 4.74 . . 36 6 ASP HB2 H 2.94 . . 39 8 PRO HA H 4.50 . . 40 8 PRO HB2 H 2.85 . . 41 8 PRO HB3 H 2.27 . . 42 8 PRO HG2 H 1.98 . . 43 8 PRO HG3 H 2.01 . . 44 8 PRO HD2 H 3.73 . . 45 8 PRO HD3 H 3.65 . . 46 8 PRO CA C 63.69 . . 47 8 PRO CB C 32.51 . . 48 8 PRO CG C 27.65 . . 49 8 PRO CD C 50.72 . . 50 9 THR H H 8.20 . . 51 9 THR N N 114.04 . . 52 9 THR HA H 4.30 . . 53 9 THR HB H 4.25 . . 54 9 THR HG2 H 1.15 . . 55 9 THR CA C 62.12 . . 56 9 THR CB C 70.46 . . 57 9 THR CG2 C 21.86 . . 58 10 ALA H H 8.10 . . 59 10 ALA N N 125.70 . . 60 10 ALA HA H 4.45 . . 61 10 ALA HB H 1.43 . . 62 10 ALA CA C 52.74 . . 63 10 ALA CB C 19.93 . . 64 11 CYS H H 8.30 . . 65 11 CYS N N 117.37 . . 66 11 CYS HA H 5.07 . . 67 11 CYS HB3 H 2.58 . . 68 11 CYS HB2 H 3.49 . . 69 11 CYS CA C 52.74 . . 70 11 CYS CB C 39.82 . . 71 12 CYS H H 9.35 . . 72 12 CYS N N 120.66 . . 73 12 CYS HA H 4.72 . . 74 12 CYS HB2 H 2.77 . . 75 12 CYS HB3 H 3.03 . . 76 12 CYS CA C 56.49 . . 77 12 CYS CB C 44.34 . . 78 13 ALA H H 9.06 . . 79 13 ALA N N 127.39 . . 80 13 ALA HA H 4.20 . . 81 13 ALA HB H 1.34 . . 82 13 ALA CA C 52.74 . . 83 13 ALA CB C 19.94 . . 84 14 SER H H 7.45 . . 85 14 SER N N 109.48 . . 86 14 SER HA H 4.19 . . 87 14 SER HB2 H 3.77 . . 88 14 SER CA C 56.81 . . 89 14 SER CB C 64.93 . . 90 15 TYR H H 8.46 . . 91 15 TYR N N 117.83 . . 92 15 TYR HA H 4.86 . . 93 15 TYR HB3 H 2.80 . . 94 15 TYR HB2 H 3.19 . . 95 15 TYR CA C 55.24 . . 96 15 TYR CB C 41.18 . . 97 16 THR H H 8.86 . . 98 16 THR N N 116.67 . . 99 16 THR HA H 4.46 . . 100 16 THR HB H 4.43 . . 101 16 THR HG2 H 1.54 . . 102 16 THR CA C 63.05 . . 103 16 THR CB C 69.90 . . 104 16 THR CG2 C 20.54 . . 105 17 ALA H H 8.79 . . 106 17 ALA N N 129.36 . . 107 17 ALA HA H 4.57 . . 108 17 ALA HB H 1.51 . . 109 17 ALA CA C 53.37 . . 110 17 ALA CB C 20.36 . . 111 18 ARG H H 7.90 . . 112 18 ARG N N 118.72 . . 113 18 ARG HA H 4.41 . . 114 18 ARG HB3 H 1.59 . . 115 18 ARG HB2 H 1.67 . . 116 18 ARG HG2 H 1.55 . . 117 18 ARG HD2 H 3.13 . . 118 18 ARG CA C 54.93 . . 119 18 ARG CB C 32.75 . . 120 18 ARG CG C 27.21 . . 121 18 ARG CD C 43.72 . . 122 19 LYS H H 7.92 . . 123 19 LYS N N 121.73 . . 124 19 LYS HA H 2.14 . . 125 19 LYS HB3 H 0.65 . . 126 19 LYS HB2 H 0.87 . . 127 19 LYS HG2 H 0.35 . . 128 19 LYS HG3 H 0.12 . . 129 19 LYS HD2 H 1.29 . . 130 19 LYS HD3 H 1.25 . . 131 19 LYS HE2 H 2.71 . . 134 19 LYS CG C 24.31 . . 135 19 LYS CD C 29.62 . . 136 19 LYS CE C 42.12 . . 137 20 LEU H H 5.21 . . 139 21 PRO HA H 4.32 . . 140 21 PRO HB3 H 1.65 . . 141 21 PRO HB2 H 2.17 . . 142 21 PRO HG2 H 1.67 . . 143 21 PRO HG3 H 1.72 . . 144 21 PRO HD2 H 3.15 . . 145 21 PRO HD3 H 3.73 . . 146 21 PRO CA C 62.74 . . 147 21 PRO CB C 31.81 . . 148 21 PRO CG C 27.99 . . 149 21 PRO CD C 50.99 . . 150 22 ARG H H 8.58 . . 151 22 ARG N N 126.05 . . 152 22 ARG HA H 3.48 . . 153 22 ARG HB2 H 1.61 . . 154 22 ARG HG2 H 1.14 . . 155 22 ARG HG3 H 1.45 . . 156 22 ARG HD2 H 2.71 . . 157 22 ARG HD3 H 2.56 . . 158 22 ARG CA C 58.99 . . 159 22 ARG CB C 29.31 . . 160 22 ARG CG C 27.51 . . 161 22 ARG CD C 42.40 . . 162 23 ASN H H 8.58 . . 163 23 ASN N N 113.29 . . 164 23 ASN HA H 4.51 . . 165 23 ASN HB2 H 2.88 . . 166 23 ASN HB3 H 2.75 . . 167 23 ASN CA C 54.42 . . 168 23 ASN CB C 37.12 . . 169 24 PHE H H 7.85 . . 170 24 PHE N N 118.03 . . 171 24 PHE HA H 4.71 . . 172 24 PHE HB2 H 3.20 . . 173 24 PHE HD1 H 6.85 . . 174 24 PHE CA C 57.22 . . 175 24 PHE CB C 41.18 . . 176 25 VAL H H 7.47 . . 177 25 VAL N N 117.29 . . 178 25 VAL HA H 4.10 . . 179 25 VAL HB H 2.09 . . 180 25 VAL HG1 H 0.93 . . 181 25 VAL HG2 H 0.79 . . 182 25 VAL CA C 63.05 . . 183 25 VAL CB C 33.37 . . 184 25 VAL CG1 C 23.42 . . 185 25 VAL CG2 C 21.80 . . 186 26 VAL H H 8.94 . . 187 26 VAL N N 121.05 . . 188 26 VAL HA H 4.35 . . 189 26 VAL HB H 1.95 . . 190 26 VAL HG1 H 0.85 . . 191 26 VAL HG2 H 0.72 . . 192 26 VAL CA C 62.74 . . 193 26 VAL CB C 34.00 . . 194 26 VAL CG1 C 21.50 . . 195 26 VAL CG2 C 20.36 . . 196 27 ASP H H 8.03 . . 197 27 ASP N N 114.67 . . 198 27 ASP HA H 4.96 . . 199 27 ASP HB2 H 3.12 . . 200 27 ASP HB3 H 3.06 . . 201 27 ASP CA C 53.06 . . 202 27 ASP CB C 40.87 . . 203 28 TYR H H 8.57 . . 204 28 TYR N N 117.48 . . 205 28 TYR HA H 5.92 . . 206 28 TYR HB3 H 2.45 . . 207 28 TYR HB2 H 2.82 . . 208 28 TYR HD1 H 6.78 . . 209 28 TYR CA C 56.49 . . 210 28 TYR CB C 43.06 . . 211 29 TYR H H 8.58 . . 212 29 TYR N N 115.08 . . 213 29 TYR HA H 4.41 . . 214 29 TYR HB2 H 2.97 . . 215 29 TYR HD1 H 6.81 . . 216 29 TYR CA C 57.12 . . 217 29 TYR CB C 40.56 . . 218 30 GLU H H 8.88 . . 219 30 GLU N N 119.53 . . 220 30 GLU HA H 5.10 . . 221 30 GLU HB3 H 2.02 . . 222 30 GLU HB2 H 2.27 . . 223 30 GLU HG2 H 2.54 . . 224 30 GLU HG3 H 2.62 . . 225 30 GLU CA C 54.93 . . 226 30 GLU CB C 29.94 . . 227 30 GLU CG C 33.45 . . 228 31 THR H H 8.22 . . 229 31 THR N N 112.33 . . 230 31 THR HA H 4.50 . . 231 31 THR HB H 4.97 . . 232 31 THR HG2 H 1.31 . . 233 31 THR CA C 62.43 . . 234 31 THR CB C 71.50 . . 235 31 THR CG2 C 23.30 . . 236 32 SER H H 8.88 . . 237 32 SER N N 114.98 . . 238 32 SER HA H 4.44 . . 239 32 SER HB3 H 3.95 . . 240 32 SER HB2 H 4.20 . . 241 32 SER CA C 58.99 . . 242 32 SER CB C 64.30 . . 243 33 SER H H 9.00 . . 244 33 SER N N 123.70 . . 245 33 SER HA H 4.34 . . 246 33 SER HB2 H 4.05 . . 247 33 SER HB3 H 4.01 . . 248 33 SER CA C 60.87 . . 249 33 SER CB C 62.74 . . 250 34 LEU H H 8.16 . . 251 34 LEU N N 119.94 . . 252 34 LEU HA H 4.28 . . 253 34 LEU HB2 H 1.58 . . 254 34 LEU HG H 1.59 . . 255 34 LEU HD1 H 0.83 . . 256 34 LEU HD2 H 0.78 . . 257 34 LEU CA C 56.11 . . 258 34 LEU CB C 42.43 . . 259 34 LEU CG C 27.49 . . 260 34 LEU CD1 C 25.36 . . 261 34 LEU CD2 C 23.18 . . 262 35 CYS H H 7.51 . . 263 35 CYS N N 118.27 . . 264 35 CYS HA H 4.67 . . 265 35 CYS HB3 H 2.73 . . 266 35 CYS HB2 H 3.60 . . 267 35 CYS CA C 54.62 . . 268 35 CYS CB C 39.00 . . 269 36 SER H H 8.74 . . 270 36 SER N N 117.94 . . 271 36 SER HA H 4.11 . . 272 36 SER HB2 H 3.92 . . 273 36 SER CA C 61.49 . . 274 36 SER CB C 63.05 . . 275 37 GLN H H 7.98 . . 277 37 GLN HA H 4.90 . . 278 37 GLN HB2 H 1.90 . . 279 37 GLN HB3 H 1.95 . . 280 37 GLN HG2 H 2.22 . . 281 37 GLN HG3 H 2.08 . . 282 37 GLN CA C 52.74 . . 283 37 GLN CB C 29.62 . . 284 37 GLN CG C 32.75 . . 285 38 PRO HA H 4.46 . . 286 38 PRO HB3 H 1.81 . . 287 38 PRO HB2 H 2.20 . . 288 38 PRO HG2 H 1.99 . . 289 38 PRO HG3 H 2.00 . . 290 38 PRO HD2 H 3.74 . . 291 38 PRO HD3 H 3.64 . . 292 38 PRO CA C 62.88 . . 293 38 PRO CB C 33.06 . . 294 38 PRO CG C 27.45 . . 295 38 PRO CD C 50.93 . . 296 39 ALA H H 8.14 . . 297 39 ALA N N 120.65 . . 298 39 ALA HA H 4.86 . . 299 39 ALA HB H 1.60 . . 300 39 ALA CA C 53.06 . . 301 39 ALA CB C 24.91 . . 302 40 VAL H H 8.06 . . 303 40 VAL N N 120.91 . . 304 40 VAL HA H 4.14 . . 305 40 VAL HB H 1.13 . . 306 40 VAL HG2 H 0.56 . . 307 40 VAL HG1 H -0.11 . . 308 40 VAL CA C 62.12 . . 309 40 VAL CB C 34.31 . . 310 40 VAL CG2 C 22.08 . . 311 40 VAL CG1 C 21.46 . . 312 41 VAL H H 8.88 . . 313 41 VAL N N 126.67 . . 314 41 VAL HA H 4.54 . . 315 41 VAL HB H 0.58 . . 316 41 VAL HG1 H 0.56 . . 317 41 VAL HG2 H 0.57 . . 318 41 VAL CA C 60.55 . . 319 41 VAL CB C 32.35 . . 320 41 VAL CG1 C 22.40 . . 321 41 VAL CG2 C 22.73 . . 322 42 PHE H H 9.04 . . 323 42 PHE N N 123.13 . . 324 42 PHE HA H 5.25 . . 325 42 PHE HB3 H 2.81 . . 326 42 PHE HB2 H 3.03 . . 327 42 PHE HD1 H 7.26 . . 328 42 PHE CA C 57.43 . . 329 42 PHE CB C 41.81 . . 330 43 GLN H H 8.58 . . 331 43 GLN N N 120.83 . . 332 43 GLN HA H 5.13 . . 333 43 GLN HB2 H 2.06 . . 334 43 GLN HG2 H 2.39 . . 335 43 GLN HG3 H 2.36 . . 336 43 GLN CA C 55.24 . . 337 43 GLN CB C 30.56 . . 338 43 GLN CG C 34.53 . . 339 44 THR H H 8.92 . . 340 44 THR N N 115.63 . . 341 44 THR HA H 5.47 . . 342 44 THR HB H 4.17 . . 343 44 THR HG2 H 1.16 . . 344 44 THR CA C 59.93 . . 345 44 THR CB C 72.74 . . 346 44 THR CG2 C 21.92 . . 347 45 LYS H H 8.20 . . 348 45 LYS N N 118.59 . . 349 45 LYS HA H 4.06 . . 350 45 LYS HB3 H 1.64 . . 351 45 LYS HB2 H 1.85 . . 352 45 LYS HG2 H 1.43 . . 353 45 LYS HG3 H 1.35 . . 354 45 LYS HD2 H 1.68 . . 355 45 LYS HE2 H 2.86 . . 356 45 LYS CA C 58.68 . . 357 45 LYS CB C 33.06 . . 358 45 LYS CG C 26.50 . . 359 45 LYS CD C 29.43 . . 360 45 LYS CE C 42.46 . . 361 46 ARG H H 7.68 . . 362 46 ARG N N 115.57 . . 363 46 ARG HA H 4.51 . . 364 46 ARG HB2 H 1.63 . . 365 46 ARG HB3 H 2.07 . . 366 46 ARG HG2 H 1.56 . . 367 46 ARG HG3 H 1.67 . . 368 46 ARG HD2 H 3.19 . . 369 46 ARG CA C 55.97 . . 370 46 ARG CB C 30.56 . . 371 46 ARG CG C 27.81 . . 372 46 ARG CD C 43.42 . . 373 47 SER H H 7.89 . . 374 47 SER N N 112.33 . . 375 47 SER HA H 4.30 . . 376 47 SER HB2 H 3.95 . . 377 47 SER CA C 58.99 . . 378 47 SER CB C 62.68 . . 379 48 LYS H H 7.66 . . 380 48 LYS N N 119.67 . . 381 48 LYS HA H 4.52 . . 382 48 LYS HB2 H 1.77 . . 383 48 LYS HB3 H 1.84 . . 384 48 LYS HG2 H 1.45 . . 385 48 LYS HG3 H 1.35 . . 386 48 LYS HD2 H 1.66 . . 387 48 LYS HE2 H 2.98 . . 388 48 LYS CA C 55.56 . . 389 48 LYS CB C 33.85 . . 390 48 LYS CG C 25.23 . . 391 48 LYS CD C 29.07 . . 392 48 LYS CE C 42.64 . . 393 49 GLN H H 8.45 . . 394 49 GLN N N 120.13 . . 395 49 GLN HA H 5.04 . . 396 49 GLN HB2 H 1.95 . . 397 49 GLN HG2 H 2.27 . . 398 49 GLN HG3 H 2.36 . . 399 49 GLN CA C 55.85 . . 400 49 GLN CB C 30.94 . . 401 49 GLN CG C 34.59 . . 402 50 VAL H H 9.09 . . 403 50 VAL N N 124.42 . . 404 50 VAL HA H 4.38 . . 405 50 VAL HB H 2.21 . . 406 50 VAL HG1 H 1.20 . . 407 50 VAL HG2 H 1.04 . . 408 50 VAL CA C 62.12 . . 409 50 VAL CB C 35.25 . . 410 50 VAL CG1 C 21.81 . . 411 50 VAL CG2 C 21.50 . . 412 51 CYS H H 8.94 . . 413 51 CYS N N 126.11 . . 414 51 CYS HA H 4.88 . . 415 51 CYS HB2 H 2.93 . . 416 51 CYS HB3 H 3.72 . . 417 51 CYS CA C 58.68 . . 418 51 CYS CB C 48.06 . . 419 52 ALA H H 9.96 . . 420 52 ALA N N 127.39 . . 421 52 ALA HA H 5.00 . . 422 52 ALA HB H 1.27 . . 423 52 ALA CA C 51.18 . . 424 52 ALA CB C 24.63 . . 425 53 ASP H H 8.30 . . 427 53 ASP HA H 3.57 . . 428 53 ASP HB2 H 1.59 . . 429 53 ASP HB3 H 2.49 . . 430 53 ASP CA C 50.55 . . 431 53 ASP CB C 39.62 . . 432 54 PRO HA H 3.89 . . 433 54 PRO HB3 H 1.89 . . 434 54 PRO HB2 H 2.10 . . 435 54 PRO HG2 H 1.70 . . 436 54 PRO HG3 H 1.80 . . 437 54 PRO HD2 H 3.63 . . 438 54 PRO HD3 H 4.19 . . 439 54 PRO CA C 63.99 . . 440 54 PRO CB C 32.44 . . 441 54 PRO CG C 27.51 . . 442 54 PRO CD C 51.59 . . 443 55 SER H H 7.43 . . 444 55 SER N N 109.46 . . 445 55 SER HA H 4.19 . . 446 55 SER HB2 H 3.75 . . 447 55 SER CA C 59.30 . . 448 55 SER CB C 63.68 . . 449 56 GLU H H 7.33 . . 450 56 GLU N N 120.80 . . 451 56 GLU HA H 4.20 . . 452 56 GLU HB3 H 1.74 . . 453 56 GLU HB2 H 1.79 . . 454 56 GLU HG2 H 2.49 . . 455 56 GLU HG3 H 2.34 . . 456 56 GLU CA C 55.72 . . 457 56 GLU CB C 29.31 . . 458 56 GLU CG C 33.87 . . 459 57 SER H H 9.01 . . 460 57 SER N N 120.79 . . 461 57 SER HA H 4.02 . . 462 57 SER HB2 H 3.99 . . 463 57 SER CA C 62.61 . . 464 57 SER CB C 62.61 . . 465 58 TRP H H 8.03 . . 466 58 TRP N N 119.07 . . 467 58 TRP HA H 4.30 . . 468 58 TRP HB2 H 3.08 . . 469 58 TRP NE1 N 130.24 . . 470 58 TRP HE1 H 9.91 . . 471 58 TRP HD1 H 7.57 . . 472 58 TRP HZ2 H 7.28 . . 473 58 TRP CA C 59.30 . . 474 58 TRP CB C 27.44 . . 475 59 VAL H H 5.69 . . 476 59 VAL N N 122.51 . . 477 59 VAL HA H 2.75 . . 478 59 VAL HB H 1.73 . . 479 59 VAL HG2 H -0.71 . . 480 59 VAL HG1 H 0.37 . . 481 59 VAL CA C 65.87 . . 482 59 VAL CB C 31.36 . . 483 59 VAL CG2 C 21.96 . . 484 59 VAL CG1 C 21.24 . . 485 60 GLN H H 7.17 . . 486 60 GLN N N 116.44 . . 487 60 GLN HA H 3.73 . . 488 60 GLN HB2 H 1.99 . . 489 60 GLN HG2 H 2.36 . . 490 60 GLN HG3 H 2.28 . . 491 60 GLN CA C 58.68 . . 492 60 GLN CB C 28.06 . . 493 60 GLN CG C 33.75 . . 494 61 GLU H H 8.17 . . 495 61 GLU N N 118.36 . . 496 61 GLU HA H 4.11 . . 497 61 GLU HB2 H 2.27 . . 498 61 GLU HG2 H 2.65 . . 499 61 GLU HG3 H 2.54 . . 500 61 GLU CA C 58.99 . . 501 61 GLU CB C 28.37 . . 502 61 GLU CG C 33.45 . . 503 62 TYR H H 8.41 . . 504 62 TYR N N 120.52 . . 505 62 TYR HA H 4.46 . . 506 62 TYR HB2 H 2.83 . . 507 62 TYR HB3 H 3.46 . . 508 62 TYR HD1 H 6.80 . . 509 62 TYR CA C 59.93 . . 510 62 TYR CB C 37.43 . . 511 63 VAL H H 8.19 . . 512 63 VAL N N 118.87 . . 513 63 VAL HA H 3.13 . . 514 63 VAL HB H 1.85 . . 515 63 VAL HG2 H 0.47 . . 516 63 VAL HG1 H 0.45 . . 517 63 VAL CA C 67.43 . . 518 63 VAL CB C 31.76 . . 519 63 VAL CG2 C 23.36 . . 520 63 VAL CG1 C 20.76 . . 521 64 TYR H H 7.84 . . 522 64 TYR N N 118.56 . . 523 64 TYR HA H 4.24 . . 524 64 TYR HB2 H 3.09 . . 525 64 TYR HB3 H 3.17 . . 526 64 TYR HD1 H 7.17 . . 527 64 TYR CA C 60.87 . . 528 64 TYR CB C 38.36 . . 529 65 ASP H H 8.34 . . 530 65 ASP N N 116.63 . . 531 65 ASP HA H 4.43 . . 532 65 ASP HB2 H 2.89 . . 533 65 ASP HB3 H 3.11 . . 534 65 ASP CA C 55.66 . . 535 65 ASP CB C 38.68 . . 536 66 LEU H H 8.22 . . 537 66 LEU N N 120.61 . . 538 66 LEU HA H 4.28 . . 539 66 LEU HB2 H 1.75 . . 540 66 LEU HB3 H 2.04 . . 541 66 LEU HG H 1.84 . . 542 66 LEU HD1 H 0.91 . . 543 66 LEU HD2 H 0.83 . . 544 66 LEU CA C 56.81 . . 545 66 LEU CB C 43.06 . . 546 66 LEU CG C 27.75 . . 547 66 LEU CD1 C 27.00 . . 548 66 LEU CD2 C 23.51 . . 549 67 GLU H H 8.11 . . 550 67 GLU N N 119.25 . . 551 67 GLU HA H 4.36 . . 552 67 GLU HB2 H 2.13 . . 553 67 GLU HB3 H 2.22 . . 554 67 GLU HG2 H 2.69 . . 555 67 GLU HG3 H 2.60 . . 556 67 GLU CA C 56.99 . . 557 67 GLU CB C 29.00 . . 558 67 GLU CG C 33.75 . . 559 68 LEU H H 7.72 . . 561 68 LEU HA H 4.24 . . 562 68 LEU HB2 H 1.58 . . 563 68 LEU HG H 1.60 . . 564 68 LEU HD1 H 0.82 . . 565 68 LEU HD2 H 0.80 . . 568 68 LEU CG C 27.36 . . 569 68 LEU CD1 C 25.25 . . 570 68 LEU CD2 C 23.69 . . stop_ save_