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 | subtype | subsubtype |
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11015 |
1qrj   |
4311 | cing | 1-original | 3 | DYANA/DIANA | distance | NOE | simple |
#------------ Main Chain ---------------------------- 17 MET HA 17 MET HN 5.0 # 17 MET HA 18 LYS+ HN 5.0 # 17 MET HN 18 LYS+ HN 2.9 # 17 MET HN 19 ASP- HN 5.5 # vw # 17 MET HN 20 LEU HN 5.0 # not present 17 MET HA 20 LEU HN 5.0 # #17 MET HA 20 LEU HB 3.3 # not present 17 MET HA 21 GLN HN 5.0 # #------------ Side Chain ---------------------------- # 17 MET HN 20 LEU QD1 5.50 1.00E+00 # ###noise 17 MET HA 20 LEU QD1 3.30 1.00E+00 #=ha58 # 17 MET HA 20 LEU QD2 3.30 1.00E+00 #=ha58 17 MET HB2 20 LEU QD1 5.00 1.00E+00 #sd # 17 MET HB3 20 LEU QD1 5.00 1.00E+00 #sd 17 MET QG 20 LEU QD1 5.00 1.00E+00 #sd 17 MET QE 20 LEU QD1 3.30 1.00E+00 # ###< 17 MET QE 20 LEU QD2 5.50 1.00E+00 # ###>sd 17 MET HG3 21 GLN HE21 5.00 1.00E+00 # # 17 MET QE 21 GLN HE21 5.00 1.00E+00 # # 17 MET QE 21 GLN HE22 5.00 1.00E+00 # # #------------ Main Chain ---------------------------- 18 LYS+ HA 18 LYS+ HN 3.30 # 18 LYS+ HA 19 ASP- HN 5.0 #3.3to5.0 18 LYS+ HN 19 ASP- HN 2.9 # 18 LYS+ HN 20 LEU HN 5.0 # 18 LYS+ HN 21 GLN HN 5.0 # 18 LYS+ HA 21 GLN HN 5.0 # 18 LYS+ HA 21 GLN QB 3.8 #sd 18 LYS+ HA 22 ALA HN 5.0 # #------------ Side Chain ---------------------------- 18 LYS+ QG 19 ASP- HA 5.5 # #18 LYS+ HN 20 LEU QD1 5.5 #sd 18 LYS+ QB 20 LEU HN 5.5 # # 18 LYS+ HA 21 GLN HE21 5.5 # 18 LYS+ HA 22 ALA QB 5.50 1.00E+00 # ###5.0to5.5 #------------ Main Chain ---------------------------- 19 ASP- HA 19 ASP- HN 3.30 # 19 ASP- HA 20 LEU HN 5.5 # 19 ASP- HN 20 LEU HN 2.9 # 19 ASP- HN 21 GLN HN 5.0 # 19 ASP- HN 22 ALA HN 5.0 # 19 ASP- HA 22 ALA HN 5.0 # 19 ASP- HA 22 ALA QB 3.3 # # 19 ASP- HA 23 ILE HN 5.0 # not present #------------ Side Chain ---------------------------- #19 ASP- HN 20 LEU QD1 5.5 #sd 19 ASP- HA 23 ILE QD1 5.5 # #------------ Main Chain ---------------------------- 20 LEU HA 20 LEU HN 5.0 # 20 LEU HA 21 GLN HN 5.0 # 20 LEU HN 21 GLN HN 2.9 # 20 LEU HN 22 ALA HN 5.0 # 20 LEU HN 23 ILE HN 5.0 # 20 LEU HA 23 ILE HN 5.0 # 20 LEU HA 23 ILE HB 5.0 # WEAK 20 LEU HA 24 LYS+ HN 5.0 # #--------Side Chain (AIss=>qd1=0.63/25.05;qd2=0.60/24.0)----- #D 20 LEU QD1 23 ILE QD1 5.50 1.00E+00 #< 20 LEU QD2 23 ILE QD1 3.30 1.00E+00 #> 20 LEU QD2 23 ILE QG2 5.50 1.00E+00 # 20 LEU HA 23 ILE QD1 3.3 # #------------ Main Chain ---------------------------- 21 GLN HA 21 GLN HN 3.30 # 21 GLN HA 22 ALA HN 5.0 #3.3to5.0 21 GLN HN 22 ALA HN 2.9 # 21 GLN HN 23 ILE HN 5.0 # 21 GLN HN 24 LYS+ HN 5.0 # 21 GLN HA 24 LYS+ HN 5.0 # 21 GLN HA 24 LYS+ HB2 5.0 # W 21 GLN HA 24 LYS+ HB3 5.0 # W 21 GLN HA 25 GLN HN 5.0 # #------------ Side Chain ---------------------------- 21 GLN HN 22 ALA QB 5.0 # #------------ Main Chain ---------------------------- 22 ALA HA 22 ALA HN 3.30 # 22 ALA HA 23 ILE HN 5.0 # 22 ALA HN 23 ILE HN 2.9 # 22 ALA HN 24 LYS+ HN 5.0 # 22 ALA HN 25 GLN HN 5.0 # 22 ALA HA 25 GLN HN 5.0 # 22 ALA HA 25 GLN QB 3.3 # 22 ALA HA 26 GLU- HN 5.0 # #------------ Side Chain ---------------------------- #22 ALA QB 23 ILE QD1 5.50 1.00E+00 # ###is 3.3 but have to #eliminate, maybe something else under QB A22!! 22 ALA QB 26 GLU- QG 5.0 # #------------ Main Chain ---------------------------- 23 ILE HA 23 ILE HN 3.3 # 23 ILE HA 24 LYS+ HN 5.0 # 23 ILE HN 24 LYS+ HN 2.9 # 23 ILE HN 25 GLN HN 5.0 # #23 ILE HN 26 GLU- HN 5.0 # not present 23 ILE HA 26 GLU- HN 5.0 # 23 ILE HA 26 GLU- QB 5.0 # 23 ILE HA 27 VAL HN 5.0 # #------------ Side Chain ---------------------------- #23 ILE QG2 27 VAL QG1 5.0#=sdviaqg2 23 ILE QG2 27 VAL QG2 3.8#=sdviaqg140 #23 ILE QD1 27 VAL QG2 6.0 #sdvisqg2 #23 ILE QD1 27 VAL QG1 5.0 #sdvisqg2 23 ILE HA 26 GLU- QG 5.0 # 23 ILE HB 26 GLU- QG 5.5 #sd 23 ILE QG2 26 GLU- QG 5.5 # 23 ILE HG12 26 GLU- QG 5.5 # #23 ILE QD1 26 GLU- QG 5.5 #sd #23 ILE QG2 26 GLU- QB 5.5 #sdviaha23 #------------ Main Chain ---------------------------- 24 LYS+ HA 24 LYS+ HN 5.0 # 24 LYS+ HA 25 GLN HN 5.5 # 24 LYS+ HN 25 GLN HN 2.9 # 24 LYS+ HN 26 GLU- HN 5.0 # #24 LYS+ HN 27 VAL HN 5.0 # not present 24 LYS+ HA 27 VAL HN 5.0 # 24 LYS+ HA 27 VAL HB 3.8 # WEAKbutsd 24 LYS+ HA 27 VAL QG1 3.8 #=sdviahb 24 LYS+ HA 27 VAL QG2 3.8 #=sdviahb 24 LYS+ HA 28 SER HN 5.0 # #------------ Side Chain ---------------------------- #------------ Main Chain ---------------------------- 25 GLN HA 25 GLN HN 3.3 # 25 GLN HN 26 GLU- HN 2.9 # 25 GLN HA 26 GLU- HN 5.0 #over 25 GLN HN 27 VAL HN 5.0 # 25 GLN HN 28 SER HN 5.0 # 25 GLN HA 28 SER HN 5.0 #over 25 GLN HA 28 SER HB2 5.0 #3.3to5.0,over 25 GLN HA 28 SER HB3 5.0 # #25 GLN HA 29 GLN HN 5.0 #n.o. #------------ Side Chain ---------------------------- #25 GLN HN 27 VAL QG2 5.5 #sdviaha24 25 GLN QB 27 VAL HN 5.5 #over 25 GLN QB 28 SER HN 5.5 #o #------------ Main Chain ---------------------------- 26 GLU- HA 26 GLU- HN 3.3 # 26 GLU- HN 27 VAL HN 3.3 #o 26 GLU- HN 28 SER HN 5.0 # 26 GLU- HA 28 SER HN 5.0 #over #26 GLU- HN 29 GLN HN 5.0 #n.o. #26 GLU- HN 30 ALA HN 5.0 #n.o. 26 GLU- HA 29 GLN QB 5.0 #o/over #------------ Side Chain ---------------------------- #26 GLU- QG 27 VAL HA 5.5 # o,sd #26 GLU- QB 27 VAL QG1 5.0 #sdviaha #26 GLU- QB 27 VAL QG2 5.5 #sdviaha #26 GLU- QG 27 VAL QG1 5.5 #sd 26 GLU- QG 27 VAL QG2 5.5 #sd #26 GLU- HN 27 VAL QG1 5.5 #o,sd? #26 GLU- HN 27 VAL QG2 5.5 #o,but CH3 close to intense 213 26 GLU- HN 40 THR QG2 5.0 #o #------------ Main Chain ---------------------------- 27 VAL HA 27 VAL HN 3.3 # #27 VAL HN 27 VAL QG1 5.0 #> 27 VAL HN 27 VAL QG2 3.3 #< #27 VAL HN 28 SER HA 5.5 #retro 27 VAL HN 28 SER HN 3.3 # 27 VAL HA 28 SER HN 5.0 #o 27 VAL HN 29 GLN HN 5.5 # #27 VAL HN 30 ALA HN 5.00 1.00E+00#n.o. 27 VAL HA 30 ALA HN 5.00 1.00E+00 27 VAL HA 30 ALA QB 3.30 1.00E+00# o #27 VAL HB 30 ALA QB 5.50 1.00E+00#sd #------------ Side Chain (ss=>qg1:0.97/22.6;qg2:1.02/21.7)---- #27 VAL QG1 28 SER HN 5.00 #> #27 VAL QG2 28 SER HN 3.30 #< #27 VAL QG1 29 GLN HN 5.50 #sd 27 VAL QG2 30 ALA QB 5.00 1.00E+00# o,exch 27 VAL QG1 30 ALA QB 5.00 1.00E+00# ov,exch #27 VAL QG1 30 ALA HA 5.50 1.00E+00#sdviaqb 27 VAL QG1 30 ALA HN 5.50 1.00E+00#sd? 27 VAL QG2 30 ALA HN 5.50 1.00E+00#sd? #------------ Main Chain ---------------------------- 28 SER HA 28 SER HN 2.7 # 28 SER HN 29 GLN HN 5.00 1.00E+00#o 28 SER HB2 29 GLN HN 5.00 1.00E+00#o 28 SER HB3 29 GLN HN 5.00 1.00E+00#o 28 SER HA 29 GLN HN 3.80 1.00E+00#o,sd 28 SER HN 30 ALA HN 5.00 1.00E+00#o 28 SER HA 30 ALA HN 5.00 1.00E+00#o 28 SER HA 30 ALA QB 5.50 1.00E+00#o #------------ Side Chain ---------------------------- #------------ Main Chain ---------------------------- 29 GLN HA 29 GLN HN 3.3 # 29 GLN HN 30 ALA HN 2.90 1.00E+00#o 29 GLN HA 30 ALA HN 3.80 1.00E+00#o #29 GLN HA 30 ALA QB 5.00 1.00E+00#o,sd #29 GLN HN 31 ALA HN 3.30 1.00E+00#n.o. ################################################ #~~~~~~~~~~~~~LOOP-I (30-35)~~~~~~~~~~~ ################################################ #APGS is very probably a II-type or I'-type b-turn. #Cannot be determined because one of the Ha of 33 #overlaps with the Ha of 32, and the other overlaps #with one of the Hd. #Heteronuclear NOEs: 26>0.8,27=0.7855,28=0.6901 #29=0.6584,30=0.7642,31=0.7210,32>0.8 30 ALA HA 30 ALA HN 3.3 # 30 ALA HN 31 ALA HN 5.00 1.00E+00#o 30 ALA HA 31 ALA HN 2.90 1.00E+00#o,sd? #30 ALA HN 31 ALA QB 5.50 1.00E+00#o,sd 30 ALA QB 31 ALA HN 2.70 1.00E+00# 30 ALA QB 34 SER HN 5.50 1.00E+00#o,or 5.0! #$$$$$$$$---PRO32 is TRANS---$$$$$$$# 31 ALA HA 31 ALA HN 3.3 # 31 ALA HA 32 PRO HD2 3.30 1.00E+00#o 31 ALA HA 32 PRO HD3 3.30 1.00E+00#o 31 ALA HA 32 PRO HG2 5.00 1.00E+00#o 31 ALA HA 32 PRO HG3 5.50 1.00E+00#o 31 ALA QB 32 PRO HD2 3.30 1.00E+00#o 31 ALA QB 32 PRO HD3 3.30 1.00E+00#o 31 ALA QB 32 PRO HG2 5.00 1.00E+00#o 31 ALA QB 32 PRO HG3 5.00 1.00E+00#o #31 ALA HN 32 PRO HG2 5.50 1.00E+00#o,sd #31 ALA HN 32 PRO HG3 5.50 1.00E+00#o,sd 31 ALA QB 34 SER HN 5.00 1.00E+00#o #31 ALA HN 32 PRO HD2 3.30 1.00E+00#n.o. 31 ALA QB 34 SER HB2 5.00 1.00E+00#3d,from 5.5 31 ALA QB 34 SER HB3 5.00 1.00E+00#3d,from 5.5 #PRO32 32 PRO HA 33 GLY HN 5.5 # #fixed 32 PRO HD2 32 PRO HB2 5.00 1.00E+00 #fixed 32 PRO HD3 32 PRO HB2 5.00 1.00E+00 #fixed 32 PRO HD2 32 PRO HB3 5.00 1.00E+00 #fixed 32 PRO HD3 32 PRO HB3 5.00 1.00E+00 #32 PRO HA 33 GLY QA 3.30 1.00E+00#n.o. 32 PRO HA 34 SER HN 5.00 # #---- Main Chain (G33 does not see anything)------ #NH33 extremely weak, but at 5.4ppm!, two noes at 1.6 to be assigned #33 ha1/2 do not see anything even in 3d. 33 GLY HA1 33 GLY HN 5.0 #3d 33 GLY HA2 33 GLY HN 5.0 #3d 33 GLY HN 34 SER HN 3.3 #o,or w. 33 GLY HA1 34 SER HN 5.0 #3d,ov 33 GLY HA2 34 SER HN 3.3 #3d #33 GLY HN 36 GLN HN 5.0 # not present #33 GLY HA 36 GLN HN 5.0 # not present #33 GLY HA 36 GLN HB 3.3 # not present #33 GLY HA 37 PHE HN 5.0 # not present #------------ Side Chain ---------------------------- 33 GLY HN 37 PHE HD1 5.0 #3d 33 GLY HN 37 PHE HE1 5.5 #3d #----- Main Chain(S34 does not see anything) ------ #34Ha is very weak & on H2O. 34 SER HA 34 SER HN 5.0 # #34 SER HN 36 GLN HN 5.0 # not present 34 SER HN 37 PHE HN 5.5 # 3d 34 SER HN 37 PHE HB2 5.0 # 3d #34 SER HA 37 PHE HN 5.0 # not present #34 SER HA 37 PHE HB 3.3 # not present #34 SER HA 38 MET HN 5.0 # not present #------------ Side Chain ---------------------------- 34 SER HN 37 PHE HD1 5.0 #3d #$$$$$$$$---PRO35 is TRANS- but qd is doubtfull!--$$$$$$$# #At least, seems that Ha35 does not see the Ha of 34. #34 SER HA 35 PRO QD 5.5 1.00E+00 #This is #the real, but force to trans with; 34 SER HA 35 PRO HD2 2.9 34 SER HA 35 PRO HD3 2.9 35 PRO HA 36 GLN HN 5.5 1.00E+00 #o 35 PRO QD 36 GLN HN 5.5 1.00E+00 #o
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