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 |
|
|
606885 |
5kib   |
30114 | cing | 1-original | 4 | 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 THY PPA 135.0 180.0 # 2 THY PPA 135.0 180.0 # 3 ADE PPA 135.0 180.0 # 4 GUA PPA 135.0 180.0 # 5 GUA PPA 60.0 180.0 # 6 CYT PPA 60.0 180.0 # 7 CYT PPA 135.0 180.0 # 8 THY PPA 135.0 180.0 # 9 GUA PPA 75.0 180.0 #10 CYT PPA 75.0 180.0 #11 ADE PPA 135.0 180.0 #12 GUA PPA 135.0 180.0 #13 GUA PPA 65.0 180.0 #14 CYT PPA 70.0 180.0 #15 CYT PPA 65.0 180.0 #16 THY PPA 135.0 180.0 #17 ADE PPA 135.0 180.0 #18 ADE PPA 135.0 180.0 #****************************************************** #makeANG_RST v 2.0, jsmith@scripps.edu #Read 61 torsion definitions from library file tordef.lib #Read 570 atoms from ../rG_GxC_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 rG_GxC.sugar #****************************************************** #90 constraints (0 torsion + 18 pseudorotation) converted to RST format. # 570 atoms read from pdb file ../rG_GxC_min2.pdb. # 1 THY NU0: (1 DT5 C4')-(1 DT5 O4')-(1 DT5 C1')-(1 DT5 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 THY NU1: (1 DT5 O4')-(1 DT5 C1')-(1 DT5 C2')-(1 DT5 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 THY NU2: (1 DT5 C1')-(1 DT5 C2')-(1 DT5 C3')-(1 DT5 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 THY NU3: (1 DT5 C2')-(1 DT5 C3')-(1 DT5 C4')-(1 DT5 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 THY NU4: (1 DT5 C3')-(1 DT5 C4')-(1 DT5 O4')-(1 DT5 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 ADE NU0: (3 DA C4')-(3 DA O4')-(3 DA C1')-(3 DA C2') -38.1 -8.1 &rst iat = 70, 72, 73, 91, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU1: (3 DA O4')-(3 DA C1')-(3 DA C2')-(3 DA C3') 19.8 49.8 &rst iat = 72, 73, 91, 89, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU2: (3 DA C1')-(3 DA C2')-(3 DA C3')-(3 DA C4') -47.9 -17.9 &rst iat = 73, 91, 89, 70, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU3: (3 DA C2')-(3 DA C3')-(3 DA C4')-(3 DA O4') 3.6 33.6 &rst iat = 91, 89, 70, 72, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 3 ADE NU4: (3 DA C3')-(3 DA C4')-(3 DA O4')-(3 DA C1') -12.2 17.8 &rst iat = 89, 70, 72, 73, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU0: (4 DG C4')-(4 DG O4')-(4 DG C1')-(4 DG C2') -38.1 -8.1 &rst iat = 102, 104, 105, 124, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU1: (4 DG O4')-(4 DG C1')-(4 DG C2')-(4 DG C3') 19.8 49.8 &rst iat = 104, 105, 124, 122, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU2: (4 DG C1')-(4 DG C2')-(4 DG C3')-(4 DG C4') -47.9 -17.9 &rst iat = 105, 124, 122, 102, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU3: (4 DG C2')-(4 DG C3')-(4 DG C4')-(4 DG O4') 3.6 33.6 &rst iat = 124, 122, 102, 104, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 4 GUA NU4: (4 DG C3')-(4 DG C4')-(4 DG O4')-(4 DG C1') -12.2 17.8 &rst iat = 122, 102, 104, 105, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU0: (5 RG C4')-(5 RG O4')-(5 RG C1')-(5 RG C2') -40.2 -10.2 &rst iat = 135, 137, 138, 157, r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU1: (5 RG O4')-(5 RG C1')-(5 RG C2')-(5 RG C3') 4.0 38.5 &rst iat = 137, 138, 157, 155, r1 = 3.0, r2 = 4.0, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU2: (5 RG C1')-(5 RG C2')-(5 RG C3')-(5 RG C4') -38.5 19.2 &rst iat = 138, 157, 155, 135, r1 = -39.5, r2 = -38.5, r3 = 19.2, r4 = 20.2, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU3: (5 RG C2')-(5 RG C3')-(5 RG C4')-(5 RG O4') -35.2 31.1 &rst iat = 157, 155, 135, 137, r1 = -36.2, r2 = -35.2, r3 = 31.1, r4 = 32.1, rk2 = 50.5, rk3 = 50.5, &end # 5 GUA NU4: (5 RG C3')-(5 RG C4')-(5 RG O4')-(5 RG C1') -11.8 38.5 &rst iat = 155, 135, 137, 138, r1 = -12.8, r2 = -11.8, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU0: (6 DC C4')-(6 DC O4')-(6 DC C1')-(6 DC C2') -40.2 -10.2 &rst iat = 169, 171, 172, 188, r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU1: (6 DC O4')-(6 DC C1')-(6 DC C2')-(6 DC C3') 4.0 38.5 &rst iat = 171, 172, 188, 186, r1 = 3.0, r2 = 4.0, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU2: (6 DC C1')-(6 DC C2')-(6 DC C3')-(6 DC C4') -38.5 19.2 &rst iat = 172, 188, 186, 169, r1 = -39.5, r2 = -38.5, r3 = 19.2, r4 = 20.2, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU3: (6 DC C2')-(6 DC C3')-(6 DC C4')-(6 DC O4') -35.2 31.1 &rst iat = 188, 186, 169, 171, r1 = -36.2, r2 = -35.2, r3 = 31.1, r4 = 32.1, rk2 = 50.5, rk3 = 50.5, &end # 6 CYT NU4: (6 DC C3')-(6 DC C4')-(6 DC O4')-(6 DC C1') -11.8 38.5 &rst iat = 186, 169, 171, 172, r1 = -12.8, r2 = -11.8, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU0: (7 DC C4')-(7 DC O4')-(7 DC C1')-(7 DC C2') -38.1 -8.1 &rst iat = 199, 201, 202, 218, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU1: (7 DC O4')-(7 DC C1')-(7 DC C2')-(7 DC C3') 19.8 49.8 &rst iat = 201, 202, 218, 216, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU2: (7 DC C1')-(7 DC C2')-(7 DC C3')-(7 DC C4') -47.9 -17.9 &rst iat = 202, 218, 216, 199, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU3: (7 DC C2')-(7 DC C3')-(7 DC C4')-(7 DC O4') 3.6 33.6 &rst iat = 218, 216, 199, 201, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 7 CYT NU4: (7 DC C3')-(7 DC C4')-(7 DC O4')-(7 DC C1') -12.2 17.8 &rst iat = 216, 199, 201, 202, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU0: (8 DT C4')-(8 DT O4')-(8 DT C1')-(8 DT C2') -38.1 -8.1 &rst iat = 229, 231, 232, 250, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU1: (8 DT O4')-(8 DT C1')-(8 DT C2')-(8 DT C3') 19.8 49.8 &rst iat = 231, 232, 250, 248, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU2: (8 DT C1')-(8 DT C2')-(8 DT C3')-(8 DT C4') -47.9 -17.9 &rst iat = 232, 250, 248, 229, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU3: (8 DT C2')-(8 DT C3')-(8 DT C4')-(8 DT O4') 3.6 33.6 &rst iat = 250, 248, 229, 231, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 8 THY NU4: (8 DT C3')-(8 DT C4')-(8 DT O4')-(8 DT C1') -12.2 17.8 &rst iat = 248, 229, 231, 232, 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') -40.2 -10.2 &rst iat = 261, 263, 264, 283, r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU1: (9 DG3 O4')-(9 DG3 C1')-(9 DG3 C2')-(9 DG3 C3') 11.1 41.1 &rst iat = 263, 264, 283, 281, r1 = 10.1, r2 = 11.1, r3 = 41.1, r4 = 42.1, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU2: (9 DG3 C1')-(9 DG3 C2')-(9 DG3 C3')-(9 DG3 C4') -38.5 10.0 &rst iat = 264, 283, 281, 261, r1 = -39.5, r2 = -38.5, r3 = 10.0, r4 = 11.0, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU3: (9 DG3 C2')-(9 DG3 C3')-(9 DG3 C4')-(9 DG3 O4') -29.9 31.1 &rst iat = 283, 281, 261, 263, r1 = -30.9, r2 = -29.9, r3 = 31.1, r4 = 32.1, rk2 = 50.5, rk3 = 50.5, &end # 9 GUA NU4: (9 DG3 C3')-(9 DG3 C4')-(9 DG3 O4')-(9 DG3 C1') -11.8 38.4 &rst iat = 281, 261, 263, 264, r1 = -12.8, r2 = -11.8, r3 = 38.4, r4 = 39.4, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU0: (10 DC5 C4')-(10 DC5 O4')-(10 DC5 C1')-(10 DC5 C2') -40.2 -10.2 &rst iat = 293, 295, 296, 312, r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU1: (10 DC5 O4')-(10 DC5 C1')-(10 DC5 C2')-(10 DC5 C3') 11.1 41.1 &rst iat = 295, 296, 312, 310, r1 = 10.1, r2 = 11.1, r3 = 41.1, r4 = 42.1, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU2: (10 DC5 C1')-(10 DC5 C2')-(10 DC5 C3')-(10 DC5 C4') -38.5 10.0 &rst iat = 296, 312, 310, 293, r1 = -39.5, r2 = -38.5, r3 = 10.0, r4 = 11.0, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU3: (10 DC5 C2')-(10 DC5 C3')-(10 DC5 C4')-(10 DC5 O4') -29.9 31.1 &rst iat = 312, 310, 293, 295, r1 = -30.9, r2 = -29.9, r3 = 31.1, r4 = 32.1, rk2 = 50.5, rk3 = 50.5, &end # 10 CYT NU4: (10 DC5 C3')-(10 DC5 C4')-(10 DC5 O4')-(10 DC5 C1') -11.8 38.4 &rst iat = 310, 293, 295, 296, r1 = -12.8, r2 = -11.8, r3 = 38.4, r4 = 39.4, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU0: (11 DA C4')-(11 DA O4')-(11 DA C1')-(11 DA C2') -38.1 -8.1 &rst iat = 323, 325, 326, 344, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU1: (11 DA O4')-(11 DA C1')-(11 DA C2')-(11 DA C3') 19.8 49.8 &rst iat = 325, 326, 344, 342, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU2: (11 DA C1')-(11 DA C2')-(11 DA C3')-(11 DA C4') -47.9 -17.9 &rst iat = 326, 344, 342, 323, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU3: (11 DA C2')-(11 DA C3')-(11 DA C4')-(11 DA O4') 3.6 33.6 &rst iat = 344, 342, 323, 325, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 11 ADE NU4: (11 DA C3')-(11 DA C4')-(11 DA O4')-(11 DA C1') -12.2 17.8 &rst iat = 342, 323, 325, 326, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU0: (12 DG C4')-(12 DG O4')-(12 DG C1')-(12 DG C2') -38.1 -8.1 &rst iat = 355, 357, 358, 377, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU1: (12 DG O4')-(12 DG C1')-(12 DG C2')-(12 DG C3') 19.8 49.8 &rst iat = 357, 358, 377, 375, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU2: (12 DG C1')-(12 DG C2')-(12 DG C3')-(12 DG C4') -47.9 -17.9 &rst iat = 358, 377, 375, 355, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU3: (12 DG C2')-(12 DG C3')-(12 DG C4')-(12 DG O4') 3.6 33.6 &rst iat = 377, 375, 355, 357, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 12 GUA NU4: (12 DG C3')-(12 DG C4')-(12 DG O4')-(12 DG C1') -12.2 17.8 &rst iat = 375, 355, 357, 358, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU0: (13 DG C4')-(13 DG O4')-(13 DG C1')-(13 DG C2') -40.2 -10.2 &rst iat = 388, 390, 391, 410, r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU1: (13 DG O4')-(13 DG C1')-(13 DG C2')-(13 DG C3') 7.3 38.5 &rst iat = 390, 391, 410, 408, r1 = 6.3, r2 = 7.3, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU2: (13 DG C1')-(13 DG C2')-(13 DG C3')-(13 DG C4') -38.5 16.3 &rst iat = 391, 410, 408, 388, r1 = -39.5, r2 = -38.5, r3 = 16.3, r4 = 17.3, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU3: (13 DG C2')-(13 DG C3')-(13 DG C4')-(13 DG O4') -33.7 31.1 &rst iat = 410, 408, 388, 390, r1 = -34.7, r2 = -33.7, r3 = 31.1, r4 = 32.1, rk2 = 50.5, rk3 = 50.5, &end # 13 GUA NU4: (13 DG C3')-(13 DG C4')-(13 DG O4')-(13 DG C1') -11.8 38.5 &rst iat = 408, 388, 390, 391, r1 = -12.8, r2 = -11.8, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU0: (14 DC C4')-(14 DC O4')-(14 DC C1')-(14 DC C2') -40.2 -10.2 &rst iat = 421, 423, 424, 440, r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU1: (14 DC O4')-(14 DC C1')-(14 DC C2')-(14 DC C3') 9.6 39.6 &rst iat = 423, 424, 440, 438, r1 = 8.6, r2 = 9.6, r3 = 39.6, r4 = 40.6, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU2: (14 DC C1')-(14 DC C2')-(14 DC C3')-(14 DC C4') -38.5 13.2 &rst iat = 424, 440, 438, 421, r1 = -39.5, r2 = -38.5, r3 = 13.2, r4 = 14.2, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU3: (14 DC C2')-(14 DC C3')-(14 DC C4')-(14 DC O4') -31.9 31.1 &rst iat = 440, 438, 421, 423, r1 = -32.9, r2 = -31.9, r3 = 31.1, r4 = 32.1, rk2 = 50.5, rk3 = 50.5, &end # 14 CYT NU4: (14 DC C3')-(14 DC C4')-(14 DC O4')-(14 DC C1') -11.8 38.5 &rst iat = 438, 421, 423, 424, r1 = -12.8, r2 = -11.8, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU0: (15 DC C4')-(15 DC O4')-(15 DC C1')-(15 DC C2') -40.2 -10.2 &rst iat = 451, 453, 454, 470, r1 = -41.2, r2 = -40.2, r3 = -10.2, r4 = -9.2, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU1: (15 DC O4')-(15 DC C1')-(15 DC C2')-(15 DC C3') 7.3 38.5 &rst iat = 453, 454, 470, 468, r1 = 6.3, r2 = 7.3, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU2: (15 DC C1')-(15 DC C2')-(15 DC C3')-(15 DC C4') -38.5 16.3 &rst iat = 454, 470, 468, 451, r1 = -39.5, r2 = -38.5, r3 = 16.3, r4 = 17.3, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU3: (15 DC C2')-(15 DC C3')-(15 DC C4')-(15 DC O4') -33.7 31.1 &rst iat = 470, 468, 451, 453, r1 = -34.7, r2 = -33.7, r3 = 31.1, r4 = 32.1, rk2 = 50.5, rk3 = 50.5, &end # 15 CYT NU4: (15 DC C3')-(15 DC C4')-(15 DC O4')-(15 DC C1') -11.8 38.5 &rst iat = 468, 451, 453, 454, r1 = -12.8, r2 = -11.8, r3 = 38.5, r4 = 39.5, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU0: (16 DT C4')-(16 DT O4')-(16 DT C1')-(16 DT C2') -38.1 -8.1 &rst iat = 481, 483, 484, 502, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU1: (16 DT O4')-(16 DT C1')-(16 DT C2')-(16 DT C3') 19.8 49.8 &rst iat = 483, 484, 502, 500, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU2: (16 DT C1')-(16 DT C2')-(16 DT C3')-(16 DT C4') -47.9 -17.9 &rst iat = 484, 502, 500, 481, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU3: (16 DT C2')-(16 DT C3')-(16 DT C4')-(16 DT O4') 3.6 33.6 &rst iat = 502, 500, 481, 483, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 16 THY NU4: (16 DT C3')-(16 DT C4')-(16 DT O4')-(16 DT C1') -12.2 17.8 &rst iat = 500, 481, 483, 484, 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 = 513, 515, 516, 534, 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 = 515, 516, 534, 532, 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 = 516, 534, 532, 513, 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 = 534, 532, 513, 515, 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 = 532, 513, 515, 516, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU0: (18 DA3 C4')-(18 DA3 O4')-(18 DA3 C1')-(18 DA3 C2') -38.1 -8.1 &rst iat = 545, 547, 548, 566, r1 = -39.1, r2 = -38.1, r3 = -8.1, r4 = -7.1, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU1: (18 DA3 O4')-(18 DA3 C1')-(18 DA3 C2')-(18 DA3 C3') 19.8 49.8 &rst iat = 547, 548, 566, 564, r1 = 18.8, r2 = 19.8, r3 = 49.8, r4 = 50.8, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU2: (18 DA3 C1')-(18 DA3 C2')-(18 DA3 C3')-(18 DA3 C4') -47.9 -17.9 &rst iat = 548, 566, 564, 545, r1 = -48.9, r2 = -47.9, r3 = -17.9, r4 = -16.9, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU3: (18 DA3 C2')-(18 DA3 C3')-(18 DA3 C4')-(18 DA3 O4') 3.6 33.6 &rst iat = 566, 564, 545, 547, r1 = 2.6, r2 = 3.6, r3 = 33.6, r4 = 34.6, rk2 = 50.5, rk3 = 50.5, &end # 18 ADE NU4: (18 DA3 C3')-(18 DA3 C4')-(18 DA3 O4')-(18 DA3 C1') -12.2 17.8 &rst iat = 564, 545, 547, 548, r1 = -13.2, r2 = -12.2, r3 = 17.8, r4 = 18.8, rk2 = 50.5, rk3 = 50.5, &end
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