NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
620063 | 5uhu | 26750 | cing | 1-original | 4 | AMBER | dipolar coupling |
# Restraints file 4: paraFeRestraint.dist # rk3 changed from 36.0 to 1.0 for RDC optimizations # 394 HEM FE 408 MIV H04 (vinyl) 13.9 &rst ixpk= 0, nxpk= 0, iat= 6193, 6331, r1= 1.30, r2= 13.8, r3= 13.9, r4= 14.0, rk2=0.0, rk3=1.0, ir6=1, ialtd=0, &end # # 394 HEM FE 408 MIV H03 (vinyl anti) 13.9 &rst ixpk= 0, nxpk= 0, iat= 6193, 6330, r1= 1.30, r2= 13.8, r3= 13.9, r4= 14.0, rk2=0.0, rk3=1.0, ir6=1, ialtd=0, &end # # 394 HEM FE 408 MIV H50 (methoxy) 14.3 &rst ixpk= 0, nxpk= 0, iat= 6193, 6377, r1= 1.30, r2= 14.0, r3= 14.3, r4= 14.6, &end # # 394 HEM FE 408 MIV H06 (vinyl adj. c=o) 14.4 &rst ixpk= 0, nxpk= 0, iat= 6193, 6333, r1= 1.30, r2= 14.3, r3= 14.4, r4= 14.5, &end # # 394 HEM FE 408 MIV H32 (CH-OCH3) 14.1 &rst ixpk= 0, nxpk= 0, iat= 6193, 6359, r1= 1.30, r2= 14.0, r3= 14.1, r4= 14.2, &end # # 394 HEM FE 408 MIV H02 (vinyl next to hydroxylation) 14.4 &rst ixpk= 0, nxpk= 0, iat= 6193, 6329, r1= 1.30, r2= 14.3, r3= 14.4, r4= 14.5, &end # # 394 HEM FE 408 MIV H29 (hydroxylation site) 13.8 &rst ixpk= 0, nxpk= 0, iat= 6193, 6356, r1= 1.30, r2= 13.7, r3= 13.8, r4= 13.9, &end # # 394 HEM FE 408 MIV H25 (ester adj) 13.9 &rst ixpk= 0, nxpk= 0, iat= 6193, 6352, r1= 1.30, r2= 13.8, r3= 13.9, r4= 14.0, &end # # 394 HEM FE 408 MIV H31 (O-CH-O) 13.8 &rst ixpk= 0, nxpk= 0, iat= 6193, 6358, r1= 1.30, r2= 13.7, r3= 13.8, r4= 13.9, &end # # 394 HEM FE 408 MIV H24 (vinyl b- to ester) 14.0 &rst ixpk= 0, nxpk= 0, iat= 6193, 6351, r1= 1.30, r2= 13.9, r3= 14.0, r4= 14.1, &end # # 394 HEM FE 408 MIV H30 (methylene next to hydr. site) 13.5 &rst ixpk= 0, nxpk= 0, iat= 6193, 6357, r1= 1.30, r2= 13.4, r3= 13.5, r4= 13.6, &end # # 394 HEM FE 408 MIV H49 (methylene next to hydr. site) 13.5 &rst ixpk= 0, nxpk= 0, iat= 6193, 6376, r1= 1.30, r2= 13.4, r3= 13.5, r4= 13.6, &end # # 394 HEM FE 409 MIV H21 (desosamine methyl) 15.7 &rst ixpk= 0, nxpk= 0, iat= 6193, 6348, r1= 1.30, r2= 15.6, r3= 15.7, r4= 15.8, &end # # 394 HEM FE 409 MIV H57 (desosamine methyl) 15.7 &rst ixpk= 0, nxpk= 0, iat= 6193, 6384, r1= 1.30, r2= 15.6, r3= 15.7, r4= 15.8, &end # # 394 HEM FE 410 MIV H51 (mycinose 2-och3) 13.7 &rst ixpk= 0, nxpk= 0, iat= 6193, 6378, r1= 1.30, r2= 13.7, r3= 13.8, r4= 13.9, &end # # 394 HEM FE 410 MIV H52 (mycinose 1 methyl) 15.5 &rst ixpk= 0, nxpk= 0, iat= 6193, 6379, r1= 1.30, r2= 15.4, r3= 15.5, r4= 15.6, &end # # 394 HEM FE 410 MIV H07 (C=O adj. methine) 14.2 &rst ixpk= 0, nxpk= 0, iat= 6193, 6334, r1= 1.30, r2= 14.1, r3= 14.2, r4= 14.3, &end # # 394 HEM FE 410 MIV H22 (CH=CH-CH (CH3)) 14.9 &rst ixpk= 0, nxpk= 0, iat= 6193, 6349, r1= 1.30, r2= 14.8, r3= 14.9, r4= 15.0, &end # # 394 HEM FE 410 MIV H48 (ethyl methyl) 14.2 &rst ixpk= 0, nxpk= 0, iat= 6193, 6375, r1= 1.30, r2= 14.1, r3= 14.2, r4= 14.3, &end # # 394 HEM FE 410 MIV H59 (ethyl methyl) 14.2 &rst ixpk= 0, nxpk= 0, iat= 6193, 6386, r1= 1.30, r2= 14.1, r3= 14.2, r4= 14.3, &end # # 394 HEM FE 410 MIV H37 (myc CH ad to acetal) 14.1 &rst ixpk= 0, nxpk= 0, iat= 6193, 6364, r1= 1.30, r2= 14.0, r3= 14.1, r4= 14.2, &end # # 394 HEM FE 410 MIV H36 (myc CH ad to hydroxyl) 14.1 &rst ixpk= 0, nxpk= 0, iat= 6193, 6363, r1= 1.30, r2= 14.0, r3= 14.1, r4= 14.2, &end #
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