NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
564649 | 2m9a | 19288 | cing | 1-original | 3 | STAR | dipolar coupling |
################################################################### # 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 # # # ################################################################### loop_ _RDC.Comp_index_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Comp_index_ID_2 _RDC.Comp_ID_2 _RDC.Atom_ID_2 _RDC.Val _RDC.Val_err 12 R N 12 R H 3.309 1.5 13 D N 13 D H 3.241 1.5 14 Y N 14 Y H 3.099 1.5 15 I N 15 I H 3.427 1.5 16 C N 16 C H 2.084 1.5 17 E N 17 E H 8.810 1.5 18 Y N 18 Y H 5.478 1.5 19 C N 19 C H 4.414 1.5 20 A N 20 A H 0.316 1.5 21 R N 21 R H -8.300 1.5 22 A N 22 A H 2.222 1.5 23 F N 23 F H 4.419 1.5 25 S N 25 S H -3.669 1.5 26 S N 26 S H -6.215 1.5 28 N N 28 N H -8.957 1.5 29 L N 29 L H -6.276 1.5 30 A N 30 A H -5.608 1.5 31 V N 31 V H -8.060 1.5 32 H N 32 H H -9.175 1.5 33 R N 33 R H -5.183 1.5 34 M N 34 M H -1.910 1.5 35 I N 35 I H -10.256 1.5 36 H N 36 H H -3.881 1.5 38 G N 38 G H -2.187 1.5 39 E N 39 E H -2.968 1.5 40 K N 40 K H 4.023 1.5 42 L N 42 L H 5.569 1.5 43 Q N 43 Q H 2.582 1.5 44 C N 44 C H 2.483 1.5 45 E N 45 E H 7.536 1.5 46 I N 46 I H 8.083 1.5 47 C N 47 C H 4.365 1.5 48 G N 48 G H 0.888 1.5 49 F N 49 F H -10.255 1.5 50 T N 50 T H 3.045 1.5 51 C N 51 C H 5.166 1.5 53 Q N 53 Q H -3.504 1.5 55 A N 55 A H -0.701 1.5 56 S N 56 S H -9.762 1.5 57 L N 57 L H -6.474 1.5 58 N N 58 N H -7.004 1.5 59 W N 59 W H -0.515 1.5 60 H N 60 H H -8.644 1.5 61 M N 61 M H -6.209 1.5 62 K N 62 K H -2.931 1.5 63 K N 63 K H -10.894 1.5 64 H N 64 H H -5.609 1.5 65 D N 65 D H 3.560 1.5 66 A N 66 A H -2.963 1.5 67 D N 67 D H -5.229 1.5 68 S N 68 S H 0.405 1.5 69 F N 69 F H -1.933 1.5 70 Y N 70 Y H -5.785 1.5 71 Q N 71 Q H 1.223 1.5 72 F N 72 F H -0.227 1.5 73 S N 73 S H -5.894 1.5 74 C N 74 C H -3.218 1.5 76 I N 76 I H 1.391 1.5 77 C N 77 C H -2.243 1.5 78 G N 78 G H -5.331 1.5 79 K N 79 K H 8.954 1.5 80 K N 80 K H -5.554 1.5 81 F N 81 F H -5.186 1.5 82 E N 82 E H -5.580 1.5 83 K N 83 K H -2.906 1.5 84 K N 84 K H 2.073 1.5 85 D N 85 D H 5.018 1.5 86 S N 86 S H 4.521 1.5 87 V N 87 V H -0.949 1.5 88 V N 88 V H 7.029 1.5 89 A N 89 A H 10.423 1.5 90 H N 90 H H 2.566 1.5 91 K N 91 K H 0.701 1.5 92 A N 92 A H 8.158 1.5 93 K N 93 K H 7.370 1.5 94 S N 94 S H 0.680 1.5 95 H N 95 H H -1.449 1.5 97 E N 97 E H -1.796 1.5 98 V N 98 V H 2.857 1.5 stop_ ################################################################### # 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 # # # ################################################################### loop_ _RDC.Comp_index_ID_1 _RDC.Comp_ID_1 _RDC.Atom_ID_1 _RDC.Comp_index_ID_2 _RDC.Comp_ID_2 _RDC.Atom_type_2 _RDC.Val _RDC.Val_err 13 D N 13 D H -7.746 1.5 14 Y N 14 Y H -10.180 1.5 15 I N 15 I H -7.704 1.5 16 C N 16 C H -5.839 1.5 17 E N 17 E H -5.721 1.5 18 Y N 18 Y H -9.646 1.5 19 C N 19 C H -9.094 1.5 20 A N 20 A H -6.683 1.5 21 R N 21 R H 4.972 1.5 22 A N 22 A H -8.785 1.5 23 F N 23 F H -8.447 1.5 24 K N 24 K H -4.057 1.5 25 S N 25 S H 7.506 1.5 26 S N 26 S H 11.734 1.5 29 L N 29 L H 12.605 1.5 30 A N 30 A H 11.476 1.5 31 V N 31 V H 20.742 1.5 32 H N 32 H H 18.374 1.5 33 R N 33 R H 11.961 1.5 34 M N 34 M H 7.531 1.5 35 I N 35 I H 24.146 1.5 36 H N 36 H H 8.718 1.5 38 G N 38 G H 2.240 1.5 39 E N 39 E H 7.300 1.5 40 K N 40 K H -10.217 1.5 42 L N 42 L H -10.056 1.5 43 Q N 43 Q H -9.771 1.5 44 C N 44 C H -6.405 1.5 45 E N 45 E H -1.715 1.5 46 I N 46 I H -8.573 1.5 47 C N 47 C H -4.755 1.5 48 G N 48 G H -5.768 1.5 49 F N 49 F H 21.811 1.5 50 T N 50 T H -8.589 1.5 51 C N 51 C H -15.168 1.5 53 Q N 53 Q H 2.983 1.5 54 K N 54 K H 15.701 1.5 55 A N 55 A H 19.863 1.5 56 S N 56 S H 20.663 1.5 57 L N 57 L H 14.529 1.5 58 N N 58 N H 18.649 1.5 59 W N 59 W H -1.072 1.5 60 H N 60 H H 0.563 1.5 61 M N 61 M H 17.064 1.5 62 K N 62 K H 17.142 1.5 63 K N 63 K H 25.901 1.5 64 H N 64 H H 9.607 1.5 65 D N 65 D H 0.757 1.5 66 A N 66 A H 0.722 1.5 67 D N 67 D H 2.877 1.5 68 S N 68 S H 1.784 1.5 69 F N 69 F H -2.871 1.5 70 Y N 70 Y H -2.759 1.5 71 Q N 71 Q H -5.682 1.5 72 F N 72 F H -4.749 1.5 73 S N 73 S H -4.174 1.5 74 C N 74 C H 0.922 1.5 76 I N 76 I H -8.194 1.5 77 C N 77 C H -7.383 1.5 78 G N 78 G H 1.198 1.5 79 K N 79 K H 13.913 1.5 80 K N 80 K H 4.131 1.5 81 F N 81 F H -7.334 1.5 82 E N 82 E H -8.012 1.5 83 K N 83 K H -3.886 1.5 84 K N 84 K H 0.367 1.5 85 D N 85 D H 3.377 1.5 86 S N 86 S H 9.833 1.5 87 V N 87 V H -2.016 1.5 88 V N 88 V H 2.875 1.5 89 A N 89 A H 9.689 1.5 90 H N 90 H H 5.609 1.5 91 K N 91 K H -0.770 1.5 92 A N 92 A H 4.768 1.5 93 K N 93 K H 10.280 1.5 94 S N 94 S H 0.416 1.5 97 E N 97 E H -2.508 1.5 98 V N 98 V H -1.042 1.5 stop_
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