NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
|
|
606859 |
5ki4   |
30111 | cing | 1-original | 3 | unknown | unknown |
# SUGAR RESTRAINTS #mge, 2014 # broad S type sugar restraints used for initial structure calcs, changed to VERY broad for those 50-100% south # 1 ADE PPA 135.0 180.0 # 2 THY PPA 135.0 180.0 # 3 CYT PPA 135.0 180.0 # 4 CYT PPA 135.0 180.0 # 5 GUA PPA 135.0 180.0 # 6 GUA PPA 135.0 180.0 # 7 THY PPA 135.0 180.0 # 8 ADE PPA 135.0 180.0 # 9 GUA PPA 135.0 180.0 #10 CYT PPA 135.0 180.0 #11 THY PPA 135.0 180.0 #12 ADE PPA 135.0 180.0 #13 CYT PPA 135.0 180.0 #14 CYT PPA 135.0 180.0 #15 GUA PPA 135.0 180.0 #16 GUA PPA 135.0 180.0 #17 ADE PPA 135.0 180.0 #18 THY PPA 135.0 180.0 #****************************************************** #makeANG_RST v 2.0, jsmith@scripps.edu #Read 61 torsion definitions from library file tordef.lib #Read 569 atoms from ../dG_CxG_min2.pdb for RST atom numbers: #Be sure that the atom numbers are the same as in the prmtop file that you will use. #Reading constraints from dG_CxG.sugar #****************************************************** #90 constraints (0 torsion + 18 pseudorotation) converted to RST format. # 569 atoms read from pdb file ../dG_CxG_min2.pdb. # 1 ADE NU0: (1 DA5 C4')-(1 DA5 O4')-(1 DA5 C1')-(1 DA5 C2') -38.1 -8.1 &rst iat = 6, 8, 9, 27, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 1 ADE NU1: (1 DA5 O4')-(1 DA5 C1')-(1 DA5 C2')-(1 DA5 C3') 19.8 49.8 &rst iat = 8, 9, 27, 25, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 1 ADE NU2: (1 DA5 C1')-(1 DA5 C2')-(1 DA5 C3')-(1 DA5 C4') -47.9 -17.9 &rst iat = 9, 27, 25, 6, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 1 ADE NU3: (1 DA5 C2')-(1 DA5 C3')-(1 DA5 C4')-(1 DA5 O4') 3.6 33.6 &rst iat = 27, 25, 6, 8, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 1 ADE NU4: (1 DA5 C3')-(1 DA5 C4')-(1 DA5 O4')-(1 DA5 C1') -12.2 17.8 &rst iat = 25, 6, 8, 9, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU0: (2 DT C4')-(2 DT O4')-(2 DT C1')-(2 DT C2') -38.1 -8.1 &rst iat = 38, 40, 41, 59, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU1: (2 DT O4')-(2 DT C1')-(2 DT C2')-(2 DT C3') 19.8 49.8 &rst iat = 40, 41, 59, 57, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU2: (2 DT C1')-(2 DT C2')-(2 DT C3')-(2 DT C4') -47.9 -17.9 &rst iat = 41, 59, 57, 38, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU3: (2 DT C2')-(2 DT C3')-(2 DT C4')-(2 DT O4') 3.6 33.6 &rst iat = 59, 57, 38, 40, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 2 THY NU4: (2 DT C3')-(2 DT C4')-(2 DT O4')-(2 DT C1') -12.2 17.8 &rst iat = 57, 38, 40, 41, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 3 CYT NU0: (3 DC C4')-(3 DC O4')-(3 DC C1')-(3 DC C2') -38.1 -8.1 &rst iat = 70, 72, 73, 89, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 3 CYT NU1: (3 DC O4')-(3 DC C1')-(3 DC C2')-(3 DC C3') 19.8 49.8 &rst iat = 72, 73, 89, 87, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 3 CYT NU2: (3 DC C1')-(3 DC C2')-(3 DC C3')-(3 DC C4') -47.9 -17.9 &rst iat = 73, 89, 87, 70, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 3 CYT NU3: (3 DC C2')-(3 DC C3')-(3 DC C4')-(3 DC O4') 3.6 33.6 &rst iat = 89, 87, 70, 72, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 3 CYT NU4: (3 DC C3')-(3 DC C4')-(3 DC O4')-(3 DC C1') -12.2 17.8 &rst iat = 87, 70, 72, 73, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 4 CYT NU0: (4 DC C4')-(4 DC O4')-(4 DC C1')-(4 DC C2') -38.1 -8.1 &rst iat = 100, 102, 103, 119, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 4 CYT NU1: (4 DC O4')-(4 DC C1')-(4 DC C2')-(4 DC C3') 19.8 49.8 &rst iat = 102, 103, 119, 117, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 4 CYT NU2: (4 DC C1')-(4 DC C2')-(4 DC C3')-(4 DC C4') -47.9 -17.9 &rst iat = 103, 119, 117, 100, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 4 CYT NU3: (4 DC C2')-(4 DC C3')-(4 DC C4')-(4 DC O4') 3.6 33.6 &rst iat = 119, 117, 100, 102, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 4 CYT NU4: (4 DC C3')-(4 DC C4')-(4 DC O4')-(4 DC C1') -12.2 17.8 &rst iat = 117, 100, 102, 103, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU0: (5 DG C4')-(5 DG O4')-(5 DG C1')-(5 DG C2') -38.1 -8.1 &rst iat = 130, 132, 133, 152, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU1: (5 DG O4')-(5 DG C1')-(5 DG C2')-(5 DG C3') 19.8 49.8 &rst iat = 132, 133, 152, 150, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU2: (5 DG C1')-(5 DG C2')-(5 DG C3')-(5 DG C4') -47.9 -17.9 &rst iat = 133, 152, 150, 130, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU3: (5 DG C2')-(5 DG C3')-(5 DG C4')-(5 DG O4') 3.6 33.6 &rst iat = 152, 150, 130, 132, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU4: (5 DG C3')-(5 DG C4')-(5 DG O4')-(5 DG C1') -12.2 17.8 &rst iat = 150, 130, 132, 133, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 6 GUA NU0: (6 DG C4')-(6 DG O4')-(6 DG C1')-(6 DG C2') -38.1 -8.1 &rst iat = 163, 165, 166, 185, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 6 GUA NU1: (6 DG O4')-(6 DG C1')-(6 DG C2')-(6 DG C3') 19.8 49.8 &rst iat = 165, 166, 185, 183, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 6 GUA NU2: (6 DG C1')-(6 DG C2')-(6 DG C3')-(6 DG C4') -47.9 -17.9 &rst iat = 166, 185, 183, 163, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 6 GUA NU3: (6 DG C2')-(6 DG C3')-(6 DG C4')-(6 DG O4') 3.6 33.6 &rst iat = 185, 183, 163, 165, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 6 GUA NU4: (6 DG C3')-(6 DG C4')-(6 DG O4')-(6 DG C1') -12.2 17.8 &rst iat = 183, 163, 165, 166, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 7 THY NU0: (7 DT C4')-(7 DT O4')-(7 DT C1')-(7 DT C2') -38.1 -8.1 &rst iat = 196, 198, 199, 217, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 7 THY NU1: (7 DT O4')-(7 DT C1')-(7 DT C2')-(7 DT C3') 19.8 49.8 &rst iat = 198, 199, 217, 215, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 7 THY NU2: (7 DT C1')-(7 DT C2')-(7 DT C3')-(7 DT C4') -47.9 -17.9 &rst iat = 199, 217, 215, 196, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 7 THY NU3: (7 DT C2')-(7 DT C3')-(7 DT C4')-(7 DT O4') 3.6 33.6 &rst iat = 217, 215, 196, 198, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 7 THY NU4: (7 DT C3')-(7 DT C4')-(7 DT O4')-(7 DT C1') -12.2 17.8 &rst iat = 215, 196, 198, 199, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 8 ADE NU0: (8 DA C4')-(8 DA O4')-(8 DA C1')-(8 DA C2') -38.1 -8.1 &rst iat = 228, 230, 231, 249, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 8 ADE NU1: (8 DA O4')-(8 DA C1')-(8 DA C2')-(8 DA C3') 19.8 49.8 &rst iat = 230, 231, 249, 247, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 8 ADE NU2: (8 DA C1')-(8 DA C2')-(8 DA C3')-(8 DA C4') -47.9 -17.9 &rst iat = 231, 249, 247, 228, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 8 ADE NU3: (8 DA C2')-(8 DA C3')-(8 DA C4')-(8 DA O4') 3.6 33.6 &rst iat = 249, 247, 228, 230, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 8 ADE NU4: (8 DA C3')-(8 DA C4')-(8 DA O4')-(8 DA C1') -12.2 17.8 &rst iat = 247, 228, 230, 231, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU0: (9 DG3 C4')-(9 DG3 O4')-(9 DG3 C1')-(9 DG3 C2') -38.1 -8.1 &rst iat = 260, 262, 263, 282, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU1: (9 DG3 O4')-(9 DG3 C1')-(9 DG3 C2')-(9 DG3 C3') 19.8 49.8 &rst iat = 262, 263, 282, 280, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU2: (9 DG3 C1')-(9 DG3 C2')-(9 DG3 C3')-(9 DG3 C4') -47.9 -17.9 &rst iat = 263, 282, 280, 260, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU3: (9 DG3 C2')-(9 DG3 C3')-(9 DG3 C4')-(9 DG3 O4') 3.6 33.6 &rst iat = 282, 280, 260, 262, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU4: (9 DG3 C3')-(9 DG3 C4')-(9 DG3 O4')-(9 DG3 C1') -12.2 17.8 &rst iat = 280, 260, 262, 263, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU0: (10 DC5 C4')-(10 DC5 O4')-(10 DC5 C1')-(10 DC5 C2') -38.1 -8.1 &rst iat = 292, 294, 295, 311, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU1: (10 DC5 O4')-(10 DC5 C1')-(10 DC5 C2')-(10 DC5 C3') 19.8 49.8 &rst iat = 294, 295, 311, 309, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU2: (10 DC5 C1')-(10 DC5 C2')-(10 DC5 C3')-(10 DC5 C4') -47.9 -17.9 &rst iat = 295, 311, 309, 292, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU3: (10 DC5 C2')-(10 DC5 C3')-(10 DC5 C4')-(10 DC5 O4') 3.6 33.6 &rst iat = 311, 309, 292, 294, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU4: (10 DC5 C3')-(10 DC5 C4')-(10 DC5 O4')-(10 DC5 C1') -12.2 17.8 &rst iat = 309, 292, 294, 295, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 11 THY NU0: (11 DT C4')-(11 DT O4')-(11 DT C1')-(11 DT C2') -38.1 -8.1 &rst iat = 322, 324, 325, 343, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 11 THY NU1: (11 DT O4')-(11 DT C1')-(11 DT C2')-(11 DT C3') 19.8 49.8 &rst iat = 324, 325, 343, 341, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 11 THY NU2: (11 DT C1')-(11 DT C2')-(11 DT C3')-(11 DT C4') -47.9 -17.9 &rst iat = 325, 343, 341, 322, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 11 THY NU3: (11 DT C2')-(11 DT C3')-(11 DT C4')-(11 DT O4') 3.6 33.6 &rst iat = 343, 341, 322, 324, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 11 THY NU4: (11 DT C3')-(11 DT C4')-(11 DT O4')-(11 DT C1') -12.2 17.8 &rst iat = 341, 322, 324, 325, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 12 ADE NU0: (12 DA C4')-(12 DA O4')-(12 DA C1')-(12 DA C2') -38.1 -8.1 &rst iat = 354, 356, 357, 375, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 12 ADE NU1: (12 DA O4')-(12 DA C1')-(12 DA C2')-(12 DA C3') 19.8 49.8 &rst iat = 356, 357, 375, 373, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 12 ADE NU2: (12 DA C1')-(12 DA C2')-(12 DA C3')-(12 DA C4') -47.9 -17.9 &rst iat = 357, 375, 373, 354, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 12 ADE NU3: (12 DA C2')-(12 DA C3')-(12 DA C4')-(12 DA O4') 3.6 33.6 &rst iat = 375, 373, 354, 356, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 12 ADE NU4: (12 DA C3')-(12 DA C4')-(12 DA O4')-(12 DA C1') -12.2 17.8 &rst iat = 373, 354, 356, 357, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 13 CYT NU0: (13 DC C4')-(13 DC O4')-(13 DC C1')-(13 DC C2') -38.1 -8.1 &rst iat = 386, 388, 389, 405, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 13 CYT NU1: (13 DC O4')-(13 DC C1')-(13 DC C2')-(13 DC C3') 19.8 49.8 &rst iat = 388, 389, 405, 403, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 13 CYT NU2: (13 DC C1')-(13 DC C2')-(13 DC C3')-(13 DC C4') -47.9 -17.9 &rst iat = 389, 405, 403, 386, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 13 CYT NU3: (13 DC C2')-(13 DC C3')-(13 DC C4')-(13 DC O4') 3.6 33.6 &rst iat = 405, 403, 386, 388, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 13 CYT NU4: (13 DC C3')-(13 DC C4')-(13 DC O4')-(13 DC C1') -12.2 17.8 &rst iat = 403, 386, 388, 389, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU0: (14 DC C4')-(14 DC O4')-(14 DC C1')-(14 DC C2') -38.1 -8.1 &rst iat = 416, 418, 419, 435, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU1: (14 DC O4')-(14 DC C1')-(14 DC C2')-(14 DC C3') 19.8 49.8 &rst iat = 418, 419, 435, 433, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU2: (14 DC C1')-(14 DC C2')-(14 DC C3')-(14 DC C4') -47.9 -17.9 &rst iat = 419, 435, 433, 416, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU3: (14 DC C2')-(14 DC C3')-(14 DC C4')-(14 DC O4') 3.6 33.6 &rst iat = 435, 433, 416, 418, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU4: (14 DC C3')-(14 DC C4')-(14 DC O4')-(14 DC C1') -12.2 17.8 &rst iat = 433, 416, 418, 419, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 15 GUA NU0: (15 DG C4')-(15 DG O4')-(15 DG C1')-(15 DG C2') -38.1 -8.1 &rst iat = 446, 448, 449, 468, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 15 GUA NU1: (15 DG O4')-(15 DG C1')-(15 DG C2')-(15 DG C3') 19.8 49.8 &rst iat = 448, 449, 468, 466, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 15 GUA NU2: (15 DG C1')-(15 DG C2')-(15 DG C3')-(15 DG C4') -47.9 -17.9 &rst iat = 449, 468, 466, 446, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 15 GUA NU3: (15 DG C2')-(15 DG C3')-(15 DG C4')-(15 DG O4') 3.6 33.6 &rst iat = 468, 466, 446, 448, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 15 GUA NU4: (15 DG C3')-(15 DG C4')-(15 DG O4')-(15 DG C1') -12.2 17.8 &rst iat = 466, 446, 448, 449, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 16 GUA NU0: (16 DG C4')-(16 DG O4')-(16 DG C1')-(16 DG C2') -38.1 -8.1 &rst iat = 479, 481, 482, 501, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 16 GUA NU1: (16 DG O4')-(16 DG C1')-(16 DG C2')-(16 DG C3') 19.8 49.8 &rst iat = 481, 482, 501, 499, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 16 GUA NU2: (16 DG C1')-(16 DG C2')-(16 DG C3')-(16 DG C4') -47.9 -17.9 &rst iat = 482, 501, 499, 479, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 16 GUA NU3: (16 DG C2')-(16 DG C3')-(16 DG C4')-(16 DG O4') 3.6 33.6 &rst iat = 501, 499, 479, 481, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 16 GUA NU4: (16 DG C3')-(16 DG C4')-(16 DG O4')-(16 DG C1') -12.2 17.8 &rst iat = 499, 479, 481, 482, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU0: (17 DA C4')-(17 DA O4')-(17 DA C1')-(17 DA C2') -38.1 -8.1 &rst iat = 512, 514, 515, 533, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU1: (17 DA O4')-(17 DA C1')-(17 DA C2')-(17 DA C3') 19.8 49.8 &rst iat = 514, 515, 533, 531, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU2: (17 DA C1')-(17 DA C2')-(17 DA C3')-(17 DA C4') -47.9 -17.9 &rst iat = 515, 533, 531, 512, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU3: (17 DA C2')-(17 DA C3')-(17 DA C4')-(17 DA O4') 3.6 33.6 &rst iat = 533, 531, 512, 514, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 17 ADE NU4: (17 DA C3')-(17 DA C4')-(17 DA O4')-(17 DA C1') -12.2 17.8 &rst iat = 531, 512, 514, 515, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 18 THY NU0: (18 DT3 C4')-(18 DT3 O4')-(18 DT3 C1')-(18 DT3 C2') -38.1 -8.1 &rst iat = 544, 546, 547, 565, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 18 THY NU1: (18 DT3 O4')-(18 DT3 C1')-(18 DT3 C2')-(18 DT3 C3') 19.8 49.8 &rst iat = 546, 547, 565, 563, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 18 THY NU2: (18 DT3 C1')-(18 DT3 C2')-(18 DT3 C3')-(18 DT3 C4') -47.9 -17.9 &rst iat = 547, 565, 563, 544, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 18 THY NU3: (18 DT3 C2')-(18 DT3 C3')-(18 DT3 C4')-(18 DT3 O4') 3.6 33.6 &rst iat = 565, 563, 544, 546, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 18 THY NU4: (18 DT3 C3')-(18 DT3 C4')-(18 DT3 O4')-(18 DT3 C1') -12.2 17.8 &rst iat = 563, 544, 546, 547, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end
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