data_6175 #Corrected using PDB structure: 1SZLA # #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 # 27 M HA 5.69 4.56 # 29 Q HA 5.78 4.98 # #After reference correction, the following residues still #have a CB chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 21 C CB 34.32 43.76 # #After reference correction, the following residues still #have a CO chemical shift difference (obs*-pred) greater than 5.0ppm: #NUM AA CS Observed* Predicted # 61 G C 178.93 173.24 # #The average CS difference between predicted and observed: #HA CA CB CO N HN #0.00 0.37 0.11 -0.06 -0.86 -0.17 # #bmr6175.str.corr chemical shifts have been re-referenced with the following #offsets (these values have been added to the original bmr6175.str file): #HA CA CB CO N HN #N/A +0.24 +0.24 -0.06 -0.86 N/A # #The 95% confidence intervals for the above recommended offsets are: # HA CA CB CO N HN #+/-0.04 +/-0.19 +/-0.26 +/-0.20 +/-0.49 +/-0.07 # #The Correlation Coefficients between predicted and observed #chemical shifts are: #HA CA CB CO N HN #0.790 0.955 0.989 0.689 0.755 0.612 # #The RMSD between predicted and observed* (reference #corrected) chemical shifts are: #HA CA CB CO N HN #0.148 0.716 0.980 0.767 1.816 0.251 # ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; 1H, 13C, and 15N assignments for the first TSR domain of F-spondin ; loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Tossavainen Helena . . stop_ _BMRB_accession_number 6175 _BMRB_flat_file_name bmr6175.str _Entry_type new _Submission_date 2004-04-08 _Accession_date 2004-04-12 _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' 348 '15N chemical shifts' 64 '13C chemical shifts' 243 stop_ save_ ############################# # Citation for this entry # ############################# save_entry_citation _Saveframe_category entry_citation _Citation_title ; Solution structures of the first and fourth TSR domains of F-spondin ; _Citation_status 'in preparation' _Citation_type journal _MEDLINE_UI_code . _PubMed_ID . loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Paakkonen Kimmo . . 2 Tossavainen Helena . . 3 Permi Perttu . . 4 Kilpelainen Ilkka . . 5 Guntert Peter . . stop_ _Journal_abbreviation ? _Journal_volume ? _Journal_issue ? _Page_first ? _Page_last ? _Year ? loop_ _Keyword "F-spondin" "TSR" stop_ save_ ################################## # Molecular system description # ################################## save_system_TSR _Saveframe_category molecular_system _Mol_system_name "F-spondin TSR domain 1" _Abbreviation_common TSR _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label "F-spondin TSR-1" $TSR_monomer 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 SWS P35446 ? . stop_ save_ ######################## # Monomeric polymers # ######################## save_TSR_monomer _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common "thrombospondin type-1 repeat" _Name_variant . _Abbreviation_common TSR _Mol_thiol_state 'all disulfide bound' ############################## # Polymer residue sequence # ############################## _Residue_count 61 _Mol_residue_sequence ; GSETCIYSNWSPWSACSSST CEKGKRMRQRMLKAQLDLSV PCPDTQDFQPCMGPGCSDED G ; loop_ _Residue_seq_code _Residue_author_seq_code _Residue_label 1 439 GLY 2 440 SER 3 441 GLU 4 442 THR 5 443 CYS 6 444 ILE 7 445 TYR 8 446 SER 9 447 ASN 10 448 TRP 11 449 SER 12 450 PRO 13 451 TRP 14 452 SER 15 453 ALA 16 454 CYS 17 455 SER 18 456 SER 19 457 SER 20 458 THR 21 459 CYS 22 460 GLU 23 461 LYS 24 462 GLY 25 463 LYS 26 464 ARG 27 465 MET 28 466 ARG 29 467 GLN 30 468 ARG 31 469 MET 32 470 LEU 33 471 LYS 34 472 ALA 35 473 GLN 36 474 LEU 37 475 ASP 38 476 LEU 39 477 SER 40 478 VAL 41 479 PRO 42 480 CYS 43 481 PRO 44 482 ASP 45 483 THR 46 484 GLN 47 485 ASP 48 486 PHE 49 487 GLN 50 488 PRO 51 489 CYS 52 490 MET 53 491 GLY 54 492 PRO 55 493 GLY 56 494 CYS 57 495 SER 58 496 ASP 59 497 GLU 60 498 ASP 61 499 GLY stop_ _Sequence_homology_query_date 2006-01-30 _Sequence_homology_query_revised_last_date 2006-01-24 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 1SZL "A Chain A, F-Spondin Tsr Domain 1" 100.00 61 100 100 3e-32 DBJ BAA34482.2 "KIAA0762 protein [Homo sapiens]" 8.43 724 98 100 1e-30 DBJ BAD32299.1 "mKIAA0762 protein [Mus musculus]" 8.37 729 100 100 1e-29 DBJ BAB18460.1 "VSGP/F-spondin [Bos taurus]" 7.56 807 98 100 1e-30 DBJ BAB18461.1 "VSGP/F-spondin [Homo sapiens]" 7.56 807 98 100 1e-30 DBJ BAC11217.1 "unnamed protein product [Homo sapiens]" 7.56 807 98 100 1e-30 GenBank AAH30339.1 "Spon1 protein [Mus musculus]" 15.17 402 100 100 5e-31 GenBank AAD41495.1 "F-spondin precursor [Gallus gallus]" 7.61 802 100 100 5e-31 GenBank AAA41174.1 "f-spondin [Rattus norvegicus]" 7.56 807 100 100 5e-31 GenBank AAH20531.1 "Spondin 1, (f-spondin) extracellularmatrix protein [Mus musculus]" 7.56 807 100 100 5e-31 GenBank AAI07656.1 "Spondin 1 [Rattus norvegicus]" 7.56 807 100 100 5e-31 REF XP_579693.1 "PREDICTED: spondin 1 [Rattusnorvegicus]" 8.93 683 100 100 5e-31 REF NP_990182.1 "spondin 1, extracellular matrixprotein [Gallus gallus]" 7.61 802 100 100 5e-31 REF NP_663559.1 "spondin 1, (f-spondin) extracellularmatrix protein [Mus musculus]" 7.56 807 100 100 5e-31 REF NP_742064.1 "spondin 1 [Rattus norvegicus]" 7.56 807 100 100 5e-31 REF NP_006099.1 "spondin 1, extracellular matrixprotein [Homo sapiens]" 7.56 807 98 100 1e-30 SWISS-PROT Q9W770 "SPON1_CHICK Spondin-1 precursor (F-spondin)" 7.61 802 100 100 5e-31 SWISS-PROT P35446 "SPON1_RAT Spondin-1 precursor (F-spondin)" 7.56 807 100 100 5e-31 SWISS-PROT Q8VCC9 "SPON1_MOUSE Spondin-1 precursor (F-spondin)" 7.56 807 100 100 5e-31 SWISS-PROT Q9GLX9 "SPON1_BOVIN Spondin-1 precursor (F-spondin)(Vascular smooth muscle cell growth promoting factor)" 7.56 807 98 100 1e-30 SWISS-PROT Q9HCB6 "SPON1_HUMAN Spondin-1 precursor (F-spondin)(Vascular smooth muscle cell growth promoting factor)" 7.56 807 98 100 1e-30 stop_ save_ ######################################## # Molecular bond linkage definitions # ######################################## save_crosslink_bonds _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 "F-spondin TSR-1" 5 CYS SG "F-spondin TSR-1" 42 CYS SG single disulfide "F-spondin TSR-1" 16 CYS SG "F-spondin TSR-1" 51 CYS SG single disulfide "F-spondin TSR-1" 21 CYS SG "F-spondin TSR-1" 56 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 $TSR_monomer "Norway rat" 10116 Eukaryota Metazoa Rattus norvegicus 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 $TSR_monomer 'recombinant technology' "E. coli" Escherichia 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 _Isotopic_labeling $TSR_monomer 1.0 mM "[U-13C; U-15N]" stop_ save_ ############################ # Computer software used # ############################ save_Vnmr _Saveframe_category software _Name Vnmr _Version "6.1 C" loop_ _Task processing stop_ save_ save_Sparky _Saveframe_category software _Name Sparky _Version 3.1 loop_ _Task "peak picking" "analysis" stop_ save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_NMR_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Varian _Model INOVA _Field_strength 800 save_ save_NMR_spectrometer_2 _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 ; HNCA iHNCA HN(CO)CA HNCO HN(CA)CO HNCACB HN(CO)CACB CC(CO)NH H(CCO)NH HCCH-COSY ; save_ ####################### # Sample conditions # ####################### save_Ex-cond_1 _Saveframe_category sample_conditions loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pH 6.5 0.05 pH temperature 283 0.5 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 water H 1 protons ppm 4.908 internal direct spherical internal parallel 1.0 water C 13 protons ppm . internal indirect spherical internal parallel 0.251449530 water N 15 protons ppm . internal indirect spherical internal parallel 0.101329118 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # Index Value Definition # # # # 1 Unique (geminal atoms and geminal methyl # # groups with identical chemical shifts # # are assumed to be assigned to # # stereospecific atoms) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups # # 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) # # 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 "F-spondin TSR-1" 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 SER C C 174.76 0.001 1 2 2 SER CA C 58.58 0.088 1 3 2 SER CB C 63.66 0.033 1 4 2 SER HA H 4.46 0.008 1 5 2 SER HB2 H 3.91 0.006 1 6 2 SER HB3 H 3.85 0.011 1 7 3 GLU C C 176.74 0.002 1 8 3 GLU CA C 57.62 0.098 1 9 3 GLU CB C 29.28 0.072 1 10 3 GLU CG C 36.05 0.021 1 11 3 GLU H H 9.05 0.006 1 12 3 GLU HA H 4.32 0.010 1 13 3 GLU HB2 H 2.08 0.011 1 14 3 GLU HB3 H 1.94 0.009 1 15 3 GLU HG2 H 2.33 0.003 1 16 3 GLU HG3 H 2.27 0.002 1 17 3 GLU N N 122.37 0.034 1 18 4 THR C C 173.22 0.005 1 19 4 THR CA C 62.07 0.082 1 20 4 THR CB C 68.77 0.044 1 21 4 THR CG2 C 21.49 0.016 1 22 4 THR H H 8.08 0.005 1 23 4 THR HA H 4.31 0.006 1 24 4 THR HB H 4.34 0.005 1 25 4 THR N N 109.17 0.032 1 26 4 THR HG2 H 1.18 0.010 1 27 5 CYS C C 171.97 0.005 1 28 5 CYS CA C 54.09 0.053 1 29 5 CYS CB C 41.85 0.053 1 30 5 CYS H H 7.84 0.008 1 31 5 CYS HA H 4.87 0.009 1 32 5 CYS HB2 H 2.82 0.008 1 33 5 CYS HB3 H 2.02 0.006 1 34 5 CYS N N 120.67 0.028 1 35 6 ILE C C 174.61 0.004 1 36 6 ILE CA C 59.30 0.077 1 37 6 ILE CB C 36.95 0.051 1 38 6 ILE CD1 C 10.95 0.036 1 39 6 ILE CG1 C 26.23 0.063 1 40 6 ILE CG2 C 17.26 0.024 1 41 6 ILE H H 8.54 0.006 1 42 6 ILE HA H 4.17 0.013 1 43 6 ILE HB H 1.79 0.008 1 44 6 ILE HG12 H 1.25 0.006 1 45 6 ILE HG13 H 1.10 0.010 1 46 6 ILE N N 122.89 0.044 1 47 6 ILE HD1 H 0.62 0.010 1 48 6 ILE HG2 H 0.74 0.006 1 49 7 TYR C C 176.01 0.012 1 50 7 TYR CA C 56.27 0.083 1 51 7 TYR CB C 42.16 0.063 1 52 7 TYR H H 9.01 0.007 1 53 7 TYR HA H 5.17 0.007 1 54 7 TYR HB2 H 2.59 0.007 1 55 7 TYR HB3 H 2.32 0.007 1 56 7 TYR N N 125.54 0.037 1 57 7 TYR HD1 H 6.60 0.008 1 58 7 TYR HD2 H 6.60 0.008 1 59 7 TYR HE1 H 6.41 0.011 1 60 7 TYR HE2 H 6.41 0.011 1 61 8 SER C C 172.57 0.008 1 62 8 SER CA C 57.84 0.061 1 63 8 SER CB C 65.22 0.056 1 64 8 SER H H 9.04 0.006 1 65 8 SER HA H 4.34 0.004 1 66 8 SER HB2 H 4.35 0.008 1 67 8 SER HB3 H 3.71 0.009 1 68 8 SER N N 114.57 0.038 1 69 9 ASN C C 176.07 0.008 1 70 9 ASN CA C 53.54 0.079 1 71 9 ASN CB C 38.45 0.047 1 72 9 ASN H H 8.43 0.008 1 73 9 ASN HA H 4.36 0.007 1 74 9 ASN HB2 H 2.78 0.007 1 75 9 ASN HB3 H 2.66 0.006 1 76 9 ASN HD21 H 7.58 0.003 1 77 9 ASN HD22 H 7.04 0.007 1 78 9 ASN N N 114.97 0.033 1 79 9 ASN ND2 N 113.32 0.022 1 80 10 TRP C C 177.60 0.006 1 81 10 TRP CA C 57.64 0.088 1 82 10 TRP CB C 31.48 0.057 1 83 10 TRP CD1 C 128.47 0.000 1 84 10 TRP CE3 C 118.48 0.000 1 85 10 TRP CH2 C 123.78 0.000 1 86 10 TRP CZ2 C 114.29 0.000 1 87 10 TRP CZ3 C 121.47 0.000 1 88 10 TRP H H 8.21 0.005 1 89 10 TRP HA H 4.31 0.011 1 90 10 TRP HB2 H 3.02 0.007 1 91 10 TRP HB3 H 2.70 0.011 1 92 10 TRP HD1 H 7.12 0.007 1 93 10 TRP HE1 H 10.09 0.001 1 94 10 TRP HE3 H 6.72 0.007 1 95 10 TRP HH2 H 6.36 0.011 1 96 10 TRP HZ2 H 7.07 0.000 1 97 10 TRP HZ3 H 6.35 0.008 1 98 10 TRP N N 119.73 0.036 1 99 10 TRP NE1 N 130.19 0.001 1 100 11 SER C C 170.89 0.000 1 101 11 SER CA C 57.85 0.071 1 102 11 SER CB C 63.15 0.049 1 103 11 SER H H 9.08 0.006 1 104 11 SER HA H 4.64 0.001 1 105 11 SER HB2 H 4.42 0.003 1 106 11 SER HB3 H 4.02 0.002 1 108 12 PRO C C 177.61 0.007 1 109 12 PRO CA C 62.70 0.072 1 110 12 PRO CB C 32.14 0.046 1 111 12 PRO CD C 50.37 0.035 1 112 12 PRO CG C 27.93 0.078 1 113 12 PRO HA H 4.38 0.008 1 114 12 PRO HB2 H 2.42 0.009 1 115 12 PRO HB3 H 1.71 0.012 1 116 12 PRO HD2 H 3.81 0.012 1 117 12 PRO HD3 H 3.60 0.010 1 118 12 PRO HG2 H 2.01 0.006 1 119 12 PRO HG3 H 1.94 0.008 1 120 13 TRP C C 177.86 0.005 1 121 13 TRP CA C 58.14 0.075 1 122 13 TRP CB C 30.87 0.089 1 123 13 TRP CD1 C 127.71 0.000 1 124 13 TRP CE3 C 118.78 0.000 1 125 13 TRP CH2 C 123.88 0.000 1 126 13 TRP CZ2 C 114.60 0.000 1 127 13 TRP CZ3 C 122.23 0.000 1 128 13 TRP H H 8.41 0.005 1 129 13 TRP HA H 4.35 0.013 1 130 13 TRP HB2 H 3.15 0.007 1 131 13 TRP HB3 H 2.91 0.010 1 132 13 TRP HD1 H 7.22 0.007 1 133 13 TRP HE1 H 10.00 0.004 1 134 13 TRP HE3 H 6.93 0.004 1 135 13 TRP HH2 H 6.51 0.003 1 136 13 TRP HZ2 H 6.95 0.002 1 137 13 TRP HZ3 H 6.68 0.007 1 138 13 TRP N N 122.05 0.048 1 139 13 TRP NE1 N 129.19 0.006 1 140 14 SER C C 173.29 0.006 1 141 14 SER CA C 58.29 0.109 1 142 14 SER CB C 66.25 0.061 1 143 14 SER H H 9.27 0.004 1 144 14 SER HA H 4.45 0.001 1 145 14 SER HB2 H 4.50 0.001 1 146 14 SER HB3 H 4.20 0.001 1 147 14 SER HG H 5.22 0.000 1 148 14 SER N N 117.37 0.033 1 149 15 ALA C C 178.69 0.005 1 150 15 ALA CA C 52.41 0.085 1 151 15 ALA CB C 18.97 0.124 1 152 15 ALA H H 8.59 0.005 1 153 15 ALA HA H 4.28 0.006 1 154 15 ALA N N 119.15 0.041 1 155 15 ALA HB H 1.39 0.009 1 156 16 CYS C C 175.34 0.007 1 157 16 CYS CA C 55.91 0.088 1 158 16 CYS CB C 40.05 0.093 1 159 16 CYS H H 9.15 0.007 1 160 16 CYS HA H 4.31 0.006 1 161 16 CYS HB2 H 3.00 0.005 1 162 16 CYS HB3 H 2.94 0.005 1 163 16 CYS N N 121.12 0.075 1 164 17 SER C C 174.19 0.000 1 165 17 SER CA C 61.35 0.101 1 166 17 SER CB C 62.55 0.023 1 167 17 SER H H 8.78 0.005 1 168 17 SER HA H 4.15 0.002 1 169 17 SER HB2 H 4.12 0.012 1 170 17 SER HB3 H 4.06 0.002 1 171 17 SER N N 123.74 0.028 1 172 18 SER C C 174.65 0.921 1 173 18 SER CA C 55.19 0.086 1 174 18 SER CB C 65.56 0.039 1 175 18 SER H H 7.18 0.007 1 176 18 SER HA H 4.76 0.007 1 177 18 SER HB2 H 3.61 0.007 1 178 18 SER HB3 H 3.45 0.011 1 179 18 SER HG H 5.26 0.000 1 180 18 SER N N 115.00 0.050 1 181 19 SER C C 174.19 0.000 1 182 19 SER CA C 57.90 0.116 1 183 19 SER CB C 63.84 0.063 1 184 19 SER H H 8.86 0.006 1 185 19 SER HA H 4.61 0.010 1 186 19 SER HB2 H 4.01 0.009 1 187 19 SER HB3 H 3.85 0.010 1 188 19 SER N N 118.53 0.032 1 189 20 THR C C 173.49 0.000 1 190 20 THR CA C 60.12 0.096 1 191 20 THR CB C 70.34 0.048 1 192 20 THR CG2 C 21.27 0.022 1 193 20 THR H H 8.25 0.007 1 194 20 THR HA H 4.79 0.009 1 195 20 THR HB H 4.55 0.006 1 196 20 THR N N 114.64 0.047 1 197 20 THR HG2 H 1.12 0.007 1 198 21 CYS C C 175.58 0.000 1 199 21 CYS CA C 53.56 0.055 1 200 21 CYS CB C 34.45 0.068 1 201 21 CYS H H 8.53 0.006 1 202 21 CYS HA H 4.97 0.005 1 203 21 CYS HB2 H 3.51 0.008 1 204 21 CYS HB3 H 2.67 0.008 1 205 21 CYS N N 113.65 0.041 1 206 22 GLU C C 176.25 0.008 1 207 22 GLU CA C 56.10 0.103 1 208 22 GLU CB C 30.34 0.089 1 209 22 GLU CG C 36.32 0.035 1 210 22 GLU H H 7.96 0.006 1 211 22 GLU HA H 4.18 0.011 1 212 22 GLU HB2 H 1.83 0.006 1 213 22 GLU HB3 H 1.74 0.008 1 214 22 GLU N N 120.53 0.032 1 215 22 GLU HG2 H 2.18 0.003 1 216 22 GLU HG3 H 2.18 0.003 1 217 23 LYS C C 177.74 0.008 1 218 23 LYS CA C 57.95 0.146 1 220 23 LYS CD C 29.13 0.042 1 221 23 LYS CE C 42.03 0.017 1 222 23 LYS CG C 25.55 0.034 1 223 23 LYS H H 8.64 0.007 1 224 23 LYS HA H 4.31 0.009 1 225 23 LYS HG2 H 1.56 0.007 1 226 23 LYS HG3 H 1.43 0.008 1 227 23 LYS N N 123.12 0.038 1 228 23 LYS HB2 H 1.79 0.009 1 229 23 LYS HB3 H 1.79 0.009 1 230 23 LYS HD2 H 1.61 0.008 1 231 23 LYS HD3 H 1.61 0.008 1 232 23 LYS HE2 H 2.95 0.010 1 233 23 LYS HE3 H 2.95 0.010 1 234 24 GLY C C 173.66 0.005 1 235 24 GLY CA C 43.90 0.088 1 236 24 GLY H H 8.96 0.006 1 237 24 GLY HA2 H 4.43 0.008 1 238 24 GLY HA3 H 3.41 0.007 1 239 24 GLY N N 111.87 0.029 1 240 25 LYS C C 176.26 0.017 1 241 25 LYS CA C 55.93 0.077 1 242 25 LYS CB C 37.26 0.069 1 243 25 LYS CD C 29.64 0.052 1 244 25 LYS CE C 42.01 0.029 1 245 25 LYS CG C 24.60 0.007 1 246 25 LYS H H 9.13 0.006 1 247 25 LYS HA H 5.33 0.006 1 248 25 LYS HB2 H 1.74 0.002 1 249 25 LYS HB3 H 1.67 0.000 1 250 25 LYS HD2 H 1.38 0.000 1 251 25 LYS HD3 H 1.34 0.000 1 252 25 LYS N N 120.90 0.059 1 253 25 LYS HE2 H 2.71 0.010 1 254 25 LYS HE3 H 2.71 0.010 1 255 25 LYS HG2 H 1.28 0.004 1 256 25 LYS HG3 H 1.28 0.004 1 257 26 ARG C C 173.74 0.011 1 258 26 ARG CA C 54.21 0.098 1 259 26 ARG CB C 33.89 0.067 1 260 26 ARG CD C 43.87 0.074 1 261 26 ARG CG C 26.02 0.081 1 262 26 ARG H H 9.19 0.008 1 263 26 ARG HA H 4.78 0.012 1 264 26 ARG HB2 H 1.85 0.005 1 265 26 ARG HB3 H 1.69 0.008 1 266 26 ARG HE H 6.04 0.009 1 267 26 ARG HG2 H 1.18 0.002 1 268 26 ARG HG3 H 1.13 0.004 1 269 26 ARG N N 120.04 0.027 1 270 26 ARG NE N 109.86 0.018 1 271 26 ARG HD2 H 2.73 0.010 1 272 26 ARG HD3 H 2.73 0.010 1 273 27 MET C C 174.79 0.005 1 274 27 MET CA C 54.43 0.096 1 275 27 MET CB C 37.16 0.111 1 276 27 MET CG C 31.37 0.009 1 277 27 MET H H 8.90 0.007 1 278 27 MET HA H 5.69 0.008 1 279 27 MET HG2 H 2.15 0.006 1 280 27 MET HG3 H 2.07 0.008 1 281 27 MET N N 118.86 0.031 1 282 27 MET HB2 H 1.86 0.008 1 283 27 MET HB3 H 1.86 0.008 1 284 28 ARG C C 173.43 0.004 1 285 28 ARG CA C 54.72 0.084 1 286 28 ARG CB C 32.79 0.097 1 287 28 ARG CD C 42.93 0.057 1 288 28 ARG CG C 24.61 0.020 1 289 28 ARG H H 8.48 0.008 1 290 28 ARG HA H 4.42 0.012 1 291 28 ARG HB2 H 1.39 0.007 1 292 28 ARG HB3 H 0.43 0.007 1 293 28 ARG HD2 H 1.69 0.005 1 294 28 ARG HD3 H 0.00 0.006 1 295 28 ARG HE H 5.41 0.012 1 296 28 ARG HG2 H 0.07 0.012 1 297 28 ARG HG3 H -0.22 0.009 1 298 28 ARG N N 121.01 0.048 1 299 28 ARG NE N 112.41 0.052 1 300 29 GLN C C 174.08 0.009 1 301 29 GLN CA C 54.32 0.068 1 302 29 GLN CB C 33.98 0.075 1 303 29 GLN CG C 33.48 0.041 1 304 29 GLN H H 8.55 0.010 1 305 29 GLN HA H 5.78 0.012 1 306 29 GLN HE21 H 7.57 0.005 1 307 29 GLN HE22 H 6.87 0.002 1 308 29 GLN N N 115.70 0.057 1 309 29 GLN NE2 N 111.93 0.016 1 310 29 GLN HB2 H 2.11 0.006 1 311 29 GLN HB3 H 2.11 0.006 1 312 29 GLN HG2 H 2.27 0.003 1 313 29 GLN HG3 H 2.27 0.003 1 314 30 ARG C C 172.87 0.007 1 315 30 ARG CA C 53.98 0.106 1 316 30 ARG CB C 32.04 0.045 1 317 30 ARG CD C 41.55 0.060 1 318 30 ARG CG C 24.46 0.052 1 319 30 ARG H H 9.02 0.006 1 320 30 ARG HA H 4.56 0.009 1 321 30 ARG HB2 H 1.40 0.008 1 322 30 ARG HB3 H 0.58 0.013 1 323 30 ARG HD2 H 2.11 0.008 1 324 30 ARG HD3 H -0.49 0.012 1 325 30 ARG HE H 5.14 0.000 1 326 30 ARG N N 118.86 0.030 1 327 30 ARG NE N 113.00 0.000 1 328 30 ARG HG2 H 0.41 0.005 1 329 30 ARG HG3 H 0.41 0.005 1 330 31 MET C C 175.78 0.002 1 331 31 MET CA C 53.55 0.127 1 332 31 MET CB C 34.91 0.068 1 333 31 MET CG C 31.98 0.017 1 334 31 MET H H 8.30 0.006 1 335 31 MET HA H 4.70 0.004 1 336 31 MET HB2 H 1.90 0.007 1 337 31 MET HB3 H 1.80 0.008 1 338 31 MET N N 115.85 0.043 1 339 31 MET HG2 H 2.46 0.008 1 340 31 MET HG3 H 2.46 0.008 1 341 32 LEU C C 175.58 0.005 1 342 32 LEU CA C 55.47 0.086 1 343 32 LEU CB C 42.60 0.069 1 344 32 LEU CD1 C 22.34 0.087 1 345 32 LEU CD2 C 22.76 0.023 1 346 32 LEU CG C 26.19 0.084 1 347 32 LEU H H 9.02 0.003 1 348 32 LEU HA H 4.20 0.010 1 349 32 LEU HB2 H 1.87 0.006 1 350 32 LEU HB3 H 1.12 0.007 1 351 32 LEU HG H 0.78 0.008 1 352 32 LEU N N 122.97 0.064 1 353 32 LEU HD1 H 1.10 0.012 1 354 32 LEU HD2 H 0.43 0.008 1 355 33 LYS C C 176.58 0.003 1 356 33 LYS CA C 57.11 0.080 1 357 33 LYS CB C 32.61 0.066 1 358 33 LYS CD C 28.60 0.048 1 359 33 LYS CE C 41.31 0.060 1 360 33 LYS CG C 24.41 0.000 1 361 33 LYS H H 9.22 0.008 1 362 33 LYS HA H 4.25 0.009 1 363 33 LYS HB2 H 1.58 0.005 1 364 33 LYS HB3 H 1.29 0.006 1 365 33 LYS HD2 H 1.50 0.011 1 366 33 LYS HD3 H 1.39 0.009 1 367 33 LYS HG2 H 1.32 0.006 1 368 33 LYS HG3 H 1.22 0.002 1 369 33 LYS N N 128.31 0.028 1 370 33 LYS HE2 H 2.78 0.010 1 371 33 LYS HE3 H 2.78 0.010 1 372 34 ALA C C 172.98 0.005 1 373 34 ALA CA C 52.78 0.091 1 374 34 ALA CB C 21.64 0.094 1 375 34 ALA H H 7.93 0.006 1 376 34 ALA HA H 4.27 0.009 1 377 34 ALA N N 118.13 0.034 1 378 34 ALA HB H 1.12 0.008 1 379 35 GLN C C 174.72 0.009 1 380 35 GLN CA C 53.93 0.103 1 381 35 GLN CB C 29.67 0.056 1 382 35 GLN CG C 33.50 0.038 1 383 35 GLN H H 8.49 0.008 1 384 35 GLN HA H 4.78 0.009 1 385 35 GLN HB2 H 2.01 0.009 1 386 35 GLN HB3 H 1.53 0.009 1 387 35 GLN HE21 H 7.34 0.004 1 388 35 GLN HE22 H 6.69 0.006 1 389 35 GLN HG2 H 2.62 0.007 1 390 35 GLN HG3 H 1.82 0.008 1 391 35 GLN N N 123.18 0.040 1 392 35 GLN NE2 N 112.76 0.031 1 393 36 LEU C C 176.51 0.009 1 394 36 LEU CA C 56.47 0.095 1 395 36 LEU CB C 41.33 0.107 1 396 36 LEU CD1 C 25.11 0.027 1 397 36 LEU CD2 C 22.35 0.084 1 398 36 LEU CG C 27.26 0.032 1 399 36 LEU H H 9.02 0.007 1 400 36 LEU HA H 4.17 0.011 1 401 36 LEU HG H 1.49 0.005 1 402 36 LEU N N 122.64 0.069 1 403 36 LEU HB2 H 1.58 0.005 1 404 36 LEU HB3 H 1.58 0.005 1 405 36 LEU HD1 H 0.80 0.008 1 406 36 LEU HD2 H 0.70 0.008 1 407 37 ASP C C 177.03 0.011 1 408 37 ASP CA C 52.42 0.073 1 409 37 ASP CB C 42.59 0.076 1 410 37 ASP H H 7.68 0.005 1 411 37 ASP HA H 4.83 0.008 1 412 37 ASP HB2 H 2.79 0.008 1 413 37 ASP HB3 H 2.36 0.008 1 414 37 ASP N N 116.54 0.037 1 415 38 LEU C C 177.60 0.004 1 416 38 LEU CA C 57.08 0.085 1 417 38 LEU CB C 40.99 0.070 1 418 38 LEU CD1 C 24.90 0.053 1 419 38 LEU CD2 C 22.40 0.105 1 420 38 LEU CG C 27.08 0.030 1 421 38 LEU H H 9.03 0.007 1 422 38 LEU HA H 3.88 0.009 1 423 38 LEU HB2 H 1.64 0.008 1 424 38 LEU HB3 H 1.51 0.007 1 425 38 LEU HG H 1.65 0.007 1 426 38 LEU N N 125.25 0.030 1 427 38 LEU HD1 H 0.85 0.012 1 428 38 LEU HD2 H 0.72 0.008 1 429 39 SER C C 173.36 0.007 1 430 39 SER CA C 59.32 0.072 1 431 39 SER CB C 64.08 0.031 1 432 39 SER H H 8.91 0.006 1 433 39 SER HA H 4.35 0.011 1 434 39 SER HB2 H 3.96 0.009 1 435 39 SER HB3 H 3.82 0.011 1 436 39 SER N N 113.67 0.033 1 437 40 VAL C C 172.66 0.000 1 438 40 VAL CA C 59.44 0.121 1 439 40 VAL CB C 34.02 0.057 1 440 40 VAL CG1 C 20.28 0.014 1 441 40 VAL CG2 C 20.50 0.003 1 442 40 VAL H H 7.62 0.005 1 443 40 VAL HA H 4.44 0.009 1 444 40 VAL HB H 1.95 0.007 1 446 40 VAL HG1 H 0.91 0.007 1 447 40 VAL HG2 H 0.77 0.006 1 449 41 PRO CA C 62.47 0.098 1 450 41 PRO CB C 32.93 0.066 1 451 41 PRO CD C 50.93 0.009 1 452 41 PRO CG C 26.98 0.052 1 453 41 PRO HA H 4.25 0.009 1 454 41 PRO HB2 H 2.24 0.009 1 455 41 PRO HB3 H 1.76 0.014 1 456 41 PRO HD2 H 3.73 0.008 1 457 41 PRO HD3 H 3.73 0.008 1 458 41 PRO HG2 H 1.91 0.008 1 459 41 PRO HG3 H 1.91 0.008 1 460 42 CYS CA C 51.35 0.049 1 461 42 CYS CB C 41.08 0.060 1 462 42 CYS H H 8.60 0.008 1 463 42 CYS HA H 5.18 0.008 1 464 42 CYS HB2 H 2.97 0.007 1 465 42 CYS HB3 H 2.47 0.010 1 467 43 PRO C C 178.14 0.009 1 468 43 PRO CA C 63.38 0.093 1 469 43 PRO CB C 33.11 0.069 1 470 43 PRO CD C 49.20 0.077 1 471 43 PRO CG C 25.85 0.043 1 472 43 PRO HA H 4.76 0.009 1 473 43 PRO HB2 H 2.26 0.007 1 474 43 PRO HB3 H 2.16 0.006 1 475 43 PRO HD2 H 3.57 0.008 1 476 43 PRO HD3 H 3.40 0.007 1 477 43 PRO HG2 H 1.95 0.008 1 478 43 PRO HG3 H 1.95 0.008 1 479 44 ASP C C 175.03 0.000 1 480 44 ASP CA C 54.74 0.082 1 481 44 ASP CB C 39.85 0.059 1 482 44 ASP H H 7.72 0.005 1 483 44 ASP HA H 5.04 0.007 1 484 44 ASP HB2 H 2.65 0.006 1 485 44 ASP HB3 H 2.19 0.008 1 486 44 ASP N N 121.51 0.038 1 487 45 THR C C 173.86 0.012 1 488 45 THR CA C 61.74 0.087 1 489 45 THR CB C 69.28 0.053 1 490 45 THR CG2 C 22.24 0.040 1 491 45 THR H H 8.29 0.006 1 492 45 THR HA H 3.68 0.006 1 493 45 THR HB H 4.80 0.005 1 494 45 THR N N 108.11 0.034 1 495 45 THR HG2 H 1.09 0.010 1 496 46 GLN C C 173.48 0.005 1 497 46 GLN CA C 55.13 0.067 1 498 46 GLN CB C 33.54 0.055 1 499 46 GLN CG C 34.68 0.038 1 500 46 GLN H H 8.18 0.008 1 501 46 GLN HA H 5.33 0.007 1 502 46 GLN HB2 H 2.03 0.010 1 503 46 GLN HB3 H 1.82 0.007 1 504 46 GLN HE21 H 7.42 0.003 1 505 46 GLN HE22 H 7.03 0.006 1 506 46 GLN HG2 H 2.42 0.009 1 507 46 GLN HG3 H 2.21 0.007 1 508 46 GLN N N 117.56 0.034 1 509 46 GLN NE2 N 111.56 0.026 1 510 47 ASP C C 173.35 0.004 1 511 47 ASP CA C 52.79 0.071 1 512 47 ASP CB C 44.81 0.052 1 513 47 ASP H H 8.22 0.006 1 514 47 ASP HA H 4.79 0.010 1 515 47 ASP HB2 H 1.62 0.009 1 516 47 ASP HB3 H 1.28 0.006 1 517 47 ASP N N 122.58 0.032 1 518 48 PHE C C 175.30 0.005 1 519 48 PHE CA C 56.67 0.086 1 520 48 PHE CB C 43.98 0.059 1 521 48 PHE CD1 C 131.64 0.000 1 522 48 PHE CD2 C 131.64 0.000 1 523 48 PHE CE1 C 131.80 0.000 1 524 48 PHE CE2 C 131.80 0.000 1 525 48 PHE CZ C 130.05 0.000 1 526 48 PHE H H 8.25 0.004 1 527 48 PHE HA H 5.93 0.009 1 528 48 PHE HB2 H 2.94 0.010 1 529 48 PHE HB3 H 2.86 0.008 1 530 48 PHE HZ H 7.23 0.000 1 531 48 PHE N N 118.75 0.034 1 532 48 PHE HD1 H 7.16 0.009 1 533 48 PHE HD2 H 7.16 0.009 1 534 48 PHE HE1 H 7.30 0.000 1 535 48 PHE HE2 H 7.30 0.000 1 536 49 GLN C C 172.50 0.000 1 537 49 GLN CA C 52.90 0.072 1 538 49 GLN CB C 32.09 0.052 1 539 49 GLN CG C 33.43 0.013 1 540 49 GLN H H 8.65 0.005 1 541 49 GLN HA H 4.85 0.001 1 542 49 GLN HB2 H 1.49 0.007 1 543 49 GLN HB3 H 1.31 0.007 1 544 49 GLN HE21 H 7.26 0.002 1 545 49 GLN HE22 H 6.56 0.005 1 546 49 GLN HG2 H 1.92 0.007 1 547 49 GLN HG3 H 1.80 0.006 1 549 49 GLN NE2 N 111.74 0.019 1 550 50 PRO C C 175.41 0.002 1 551 50 PRO CA C 62.00 0.082 1 552 50 PRO CB C 32.58 0.062 1 553 50 PRO CD C 50.70 0.038 1 554 50 PRO CG C 27.26 0.000 1 555 50 PRO HA H 5.05 0.008 1 556 50 PRO HB2 H 2.29 0.007 1 557 50 PRO HB3 H 1.83 0.007 1 558 50 PRO HD2 H 3.75 0.010 1 559 50 PRO HD3 H 3.53 0.017 1 560 50 PRO HG2 H 1.94 0.001 1 561 50 PRO HG3 H 1.94 0.001 1 562 51 CYS C C 170.75 0.007 1 563 51 CYS CA C 54.53 0.101 1 564 51 CYS CB C 44.99 0.066 1 565 51 CYS H H 7.96 0.006 1 566 51 CYS HA H 4.76 0.011 1 567 51 CYS HB2 H 3.21 0.007 1 568 51 CYS HB3 H 2.87 0.008 1 569 51 CYS N N 114.41 0.040 1 570 52 MET C C 174.18 0.009 1 571 52 MET CA C 54.44 0.061 1 573 52 MET CE C 16.99 0.007 1 574 52 MET CG C 32.50 0.016 1 575 52 MET H H 8.61 0.005 1 576 52 MET HA H 4.57 0.010 1 577 52 MET HB2 H 2.12 0.006 1 578 52 MET HB3 H 1.86 0.007 1 579 52 MET N N 118.20 0.029 1 580 52 MET HE H 1.84 0.003 1 581 52 MET HG2 H 2.32 0.008 1 582 52 MET HG3 H 2.32 0.008 1 583 53 GLY C C 170.77 0.000 1 584 53 GLY CA C 44.85 0.086 1 585 53 GLY H H 8.16 0.006 1 586 53 GLY HA2 H 4.08 0.007 1 587 53 GLY HA3 H 3.29 0.007 1 589 54 PRO C C 177.67 0.000 1 590 54 PRO CA C 63.53 0.091 1 592 54 PRO CD C 49.84 0.050 1 593 54 PRO CG C 27.26 0.000 1 594 54 PRO HA H 4.30 0.007 1 595 54 PRO HB2 H 2.22 0.010 1 596 54 PRO HB3 H 1.87 0.006 1 597 54 PRO HD2 H 3.65 0.013 1 598 54 PRO HD3 H 3.47 0.009 1 599 54 PRO HG2 H 2.00 0.008 1 600 54 PRO HG3 H 2.00 0.008 1 601 55 GLY C C 174.89 0.006 1 602 55 GLY CA C 45.52 0.096 1 603 55 GLY H H 8.80 0.005 1 604 55 GLY HA2 H 3.99 0.010 1 605 55 GLY HA3 H 3.73 0.006 1 606 55 GLY N N 109.00 0.020 1 607 56 CYS C C 174.47 0.014 1 608 56 CYS CA C 56.30 0.084 1 609 56 CYS CB C 42.28 0.064 1 610 56 CYS H H 7.40 0.005 1 611 56 CYS HA H 4.52 0.009 1 612 56 CYS HB2 H 3.03 0.007 1 613 56 CYS HB3 H 2.72 0.008 1 614 56 CYS N N 117.82 0.031 1 615 57 SER C C 173.74 0.003 1 616 57 SER CA C 57.95 0.033 1 617 57 SER CB C 64.22 0.054 1 618 57 SER H H 8.67 0.007 1 619 57 SER HA H 4.44 0.007 1 620 57 SER HB2 H 3.81 0.007 1 621 57 SER HB3 H 3.74 0.010 1 622 57 SER N N 117.01 0.029 1 623 58 ASP C C 176.35 0.003 1 624 58 ASP CA C 54.65 0.073 1 625 58 ASP CB C 41.01 0.061 1 626 58 ASP H H 8.52 0.006 1 627 58 ASP HA H 4.54 0.018 1 628 58 ASP HB2 H 2.67 0.001 1 629 58 ASP HB3 H 2.56 0.000 1 630 58 ASP N N 122.12 0.032 1 631 59 GLU C C 176.20 0.002 1 632 59 GLU CA C 56.87 0.058 1 633 59 GLU CB C 30.23 0.064 1 634 59 GLU CG C 36.16 0.061 1 635 59 GLU H H 8.40 0.020 1 636 59 GLU HA H 4.20 0.008 1 637 59 GLU HB2 H 2.00 0.005 1 638 59 GLU HB3 H 1.82 0.007 1 639 59 GLU N N 119.75 0.083 1 640 59 GLU HG2 H 2.19 0.009 1 641 59 GLU HG3 H 2.19 0.009 1 642 60 ASP C C 175.52 0.004 1 643 60 ASP CA C 54.61 0.065 1 645 60 ASP H H 8.29 0.006 1 646 60 ASP HA H 4.58 0.002 1 647 60 ASP HB2 H 2.66 0.001 1 648 60 ASP HB3 H 2.55 0.001 1 649 60 ASP N N 120.19 0.039 1 652 61 GLY H H 7.87 0.006 1 654 61 GLY HA2 H 3.69 0.008 1 655 61 GLY HA3 H 3.69 0.008 1 stop_ save_