NMR Restraints Grid

Result table
(Save to zip file containing files for each block)

image mrblock_id pdb_id cing stage position program type subtype subsubtype

2127 1bfm cing 1-original 2 DSPACE distance NOE simple
;____________________________________________
;
;N-TERMINAL HYDROPHOBIC CAP
;
;_____________________________________________
;       hn to hn
;
def/bou hn[5] hn[6] 1.8 5.0
;
;       ha to hn
;
def/bou ha[4] hn[5] 1.8 2.7
def/bou ha[5] hn[8] 1.8 5.0
def/bou ha[6] hn[9] 1.8 5.0    ;wk 2D 200ms data
def/bou ha[5] hn[9] 1.8 5.0    ;wk 2D 200ms data,spec 13C data
;
;       other definitive NOEs
;
def/bou ha[3] hdr[4] 1.8 2.7   ;str-2D,str 13C data
def/bou ha[3] hds[4] 1.8 2.7   ;str-2D,str 13C data
def/bou mds[3] hdr[4] 1.8 5.5  ;wk 4-3,med 3-4, 13C data
def/bou mds[3] hds[4] 1.8 5.5  ;wk 4-3,med 3-4, 13C data
def/bou hbr[4] hn[5] 1.8 3.3   ;med in 2d, 3d data,NOE helps to define stereochemistry
def/bou hbs[4] hds[7] 1.8 5.0  ;wk 13C data-stereochemical
def/bou hds[7] hn[6] 1.8 3.3   ;med 2D, wk 13C
def/bou hdr[7] mb[6] 1.8 3.2   ;str-13C data
def/bou hds[7] mb[6] 1.8 3.2   ;str-13C data
;_____________________________________________
;
;HELIX I  Amide to amide
;
;______________________________________________     
;
;HELIX I (I8-A17)
;
;  hn[i] to hn[i+1]
;
def/bou hn[8] hn[9] 1.8 3.5    ;med-strong
def/bou hn[9] hn[10] 1.8 2.9
def/bou hn[10] hn[11] 1.8 2.9
def/bou hn[11] hn[12] 1.8 2.9
def/bou hn[12] hn[13] 1.8 2.9
def/bou hn[13] hn[14] 1.8 2.9
def/bou hn[14] hn[15] 1.8 2.9
def/bou hn[15] hn[16] 1.8 2.9
def/bou hn[16] hn[17] 1.8 2.9  ;C-cap
;
;  hn[i] to hn[i+2]
;
def/bou hn[9] hn[11] 1.8 5.0   
def/bou hn[10] hn[12] 1.8 5.0  ;very weak 2D
def/bou hn[11] hn[13] 1.8 5.0  ;weak 2D
def/bou hn[12] hn[14] 1.8 5.0
def/bou hn[14] hn[16] 1.8 5.0
def/bou hn[15] hn[17] 1.8 5.0  ;weak  
;________________________________________
;
;HELIX I  Alpha to Amide
;
;________________________________________
;
;      ha[i] to hn[i+1]
;
def/bou har[16] hn[16] 1.8 2.7   
;
;      ha[i] to hn[i+3]
;
def/bou har[9] hn[12] 1.8 5.0
def/bou ha[10] hn[13] 1.8 5.0   ;overlapin15N/okin13C
def/bou ha[11] hn[14] 1.8 5.0   ;wk-15N
def/bou ha[12] hn[15] 1.8 5.0   ;wk-15N
def/bou ha[13] hn[16] 1.8 5.0   ;wk-15N
;
;      ha[i] to hn[i+4]
;
;
def/bou ha[10] hn[14] 1.8 5.0   ;v. weak-15N 
def/bou ha[11] hn[15] 1.8 5.0   ;wk-2D,in noise-15N
;
;      ha[i] to hb[i+3]
;
def/bou ha[5] hb[8] 1.8 3.3     ;wk 5-8, med 8-5 13c data
def/bou ha[8] hb[11] 1.8 3.3    ;ha-to-hb ok, overlap hb-to-ha
def/bou ha[10] hbs[13] 1.8 3.3  ;10-13 ovrlp, 13-10 hbs resolved
def/bou ha[11] hbr[14] 1.8 3.3  ;2D,3D--assigns stereochem
def/bou ha[12] mb[15] 1.8 3.8
;
;       hb[i] to hn[i+1]
;
def/bou hb[8] hn[9] 1.8 3.3
def/bou hb[11] hn[12] 1.8 2.7    ;st in 3D 
def/bou hbr[13] hn[14] 1.8 2.7   ;df is stronger
def/bou hbr[14] hn[15] 1.8 2.7   ;df is stronger
def/bou mb[15] hn[16] 1.8 3.2
;
;   C-cap restraints
def/bou ha[13] hn[17] 1.8 2.7   ;C-cap, C3carbonyl-C"amide
def/bou ha[13] mb[17] 1.8 3.2   ;C-cap
def/bou ha[15] hn[16] 1.8 5.0   ;v. weak-13C
def/bou har[16] hn[17] 1.8 3.3  ;2Duf med, har-wk13C,both-wk15N
def/bou hn[17] mb[15] 1.8 3.8   ;med-15N&13C
;
;_______________________________________
;
;B-strand R19-D23 INTRAMOLECULAR NOEs
;
;_______________________________________

def/bou ha[17] hn[18] 1.8 2.7   ;definitely strong---end of helix
def/bou mb[17] hn[18] 1.8 3.8   ;strong
def/bou mb[17] hn[19] 1.8 5.5   ;wk 15n, wk in 2d and 13c data
def/bou ha[20] hn[21] 1.8 2.7   ;str-2D NOE, ha under water 13C -B sheet
def/bou hbr[21] hn[21] 1.8 3.2  ;uf beta sees own amide and mg2[54] stronger
;                                both betas see their own alpha strong
;___________________________________________
;
;HELIX II (A24-R52)
;
;Amide to Amide
;___________________________________________
;  hn[i] to hn[i+1]
;
def/bou hn[23] hn[24] 1.8 5.0    ;weak 2D/15N
def/bou hn[24] hn[25] 1.8 2.9
def/bou hn[25] hn[26] 1.8 2.9
def/bou hn[27] hn[28] 1.8 2.9
def/bou hn[29] hn[30] 1.8 2.9    ;med-strong,distorted off diagonal
def/bou hn[30] hn[31] 1.8 2.9    ;next to diagonal, 2D
def/bou hn[31] hn[32] 1.8 2.9
def/bou hn[32] hn[33] 1.8 2.9
def/bou hn[33] hn[34] 1.8 2.9
def/bou hn[34] hn[35] 1.8 2.9
def/bou hn[35] hn[36] 1.8 2.9
def/bou hn[36] hn[37] 1.8 2.9
def/bou hn[37] hn[38] 1.8 2.9
def/bou hn[38] hn[39] 1.8 2.9
def/bou hn[39] hn[40] 1.8 2.9     ;resolved in 2D
def/bou hn[40] hn[41] 1.8 2.9     ;resolved in 2D
def/bou hn[41] hn[42] 1.8 2.9
def/bou hn[42] hn[43] 1.8 2.9
def/bou hn[43] hn[44] 1.8 2.9
def/bou hn[44] hn[45] 1.8 2.9
def/bou hn[45] hn[46] 1.8 2.9
def/bou hn[46] hn[47] 1.8 2.9
def/bou hn[47] hn[48] 1.8 2.9
def/bou hn[48] hn[49] 1.8 2.9     ;next to diagonal, 2D   
def/bou hn[49] hn[50] 1.8 2.9
def/bou hn[50] hn[51] 1.8 2.9
def/bou hn[51] hn[52] 1.8 2.9
;
;  hn[i] to hn[i+2]
;
def/bou hn[24] hn[26] 1.8 5.0  ;2D/15N
def/bou hn[27] hn[29] 1.8 5.0  ;v wk-resolved in f2 dim of 2D
def/bou hn[30] hn[32] 1.8 5.0  ;2D/15N
def/bou hn[33] hn[35] 1.8 5.0  ;15N data
def/bou hn[34] hn[36] 1.8 5.0  ;med-wk
def/bou hn[35] hn[37] 1.8 5.0  ;wk, resolved 2D, 15N
def/bou hn[36] hn[38] 1.8 5.0  ;weak2D, wk-15N
def/bou hn[37] hn[39] 1.8 5.0  ;wk, resolved 2D
def/bou hn[38] hn[40] 1.8 5.0  ;resolved in 2D
def/bou hn[42] hn[44] 1.8 5.0  ;wk 2D
def/bou hn[43] hn[45] 1.8 5.0  ;wk 2D,15N
def/bou hn[44] hn[46] 1.8 5.0  ;2D,15N
def/bou hn[45] hn[47] 1.8 5.0  ;2D,15N
def/bou hn[48] hn[50] 1.8 5.0  ;wk 50-48observed
def/bou hn[50] hn[52] 1.8 5.0  ;med 2D,weak 15N
;
;  hn[i] to hn[i+3]
;
def/bou hn[36] hn[39] 1.8 5.0
def/bou hn[37] hn[40] 1.8 5.0  ;very weak in 2D
def/bou hn[43] hn[46] 1.8 5.0
def/bou hn[47] hn[50] 1.8 5.0
;
;
;______________________________________________ 
;
;HELIX II  Alpha to Amide
;
;______________________________________________ 
;
;      ha[i] to hn[i]
;
def/bou har[51] hn[51] 1.8 2.7  ;15N
;
;      ha[i] to hn[i+1]
;
def/bou has[36] hn[37] 1.8 2.9  ;med-15N,str-2D
;
;
;      ha[i] to hn[i+3]
;
def/bou ha[23] hn[26] 1.8 5.0  ;med 2D, wk 15N, wk model
def/bou ha[24] hn[27] 1.8 5.0  ;med-weak
def/bou ha[25] hn[28] 1.8 5.0  ;wk 2D, wk 15N
def/bou ha[26] hn[29] 1.8 5.0  ;wk 2D, wk 15N
def/bou ha[27] hn[30] 1.8 5.0  ;wk 2D,3d,mrs-iii-53
def/bou ha[28] hn[31] 1.8 5.0
def/bou ha[29] hn[32] 1.8 5.0  ;medium-str 2D, 15N
def/bou ha[30] hn[33] 1.8 5.0  ;med-wk15N,
def/bou ha[31] hn[34] 1.8 5.0  ;wk-13C data, ha31 & ha34 overlap-15N
def/bou ha[33] hn[36] 1.8 5.0
def/bou ha[34] hn[37] 1.8 5.0  ;med 2D, wk-15N, wk model
def/bou ha[35] hn[38] 1.8 5.0  ;med 2D, med 15N, wk model!
def/bou har[36] hn[39] 1.8 5.0
def/bou ha[37] hn[40] 1.8 5.0  ;v wk 13C data, ha37 & ha40 overlap 15N
def/bou ha[38] hn[41] 1.8 5.0  ;wk 2D only
def/bou ha[39] hn[42] 1.8 5.0  ;med-wk 2D, wk 15N
def/bou ha[40] hn[43] 1.8 5.0  ;med-wk 2D, wk 15N, wk model
def/bou ha[41] hn[44] 1.8 5.0  ;wk-15N 
def/bou ha[42] hn[45] 1.8 5.0  ;med-wk 2D, not obs 15N, wk model
def/bou ha[43] hn[46] 1.8 5.0  ;wk-13C, 43 & 46 ha overlap-15N
def/bou ha[44] hn[47] 1.8 5.0  ;med-wk 2D, wk 15N, wk model
def/bou ha[45] hn[48] 1.8 5.0  ;overlap 2D, wk 15N
def/bou ha[46] hn[49] 1.8 5.0  ;overlap 2D, wk 15N, wk 13C
def/bou ha[47] hn[50] 1.8 5.0  ;med-wk 2D, wk 15N, wk 13C
;
;     ha[i] to hn[i+4]
; 
def/bou ha[26] hn[30] 1.8 5.0  ;ok
def/bou ha[30] hn[34] 1.8 5.0  ;wk-2D, overlap-15N
def/bou ha[32] hn[36] 1.8 5.0  ;wk-2D,notobs-15N
def/bou ha[34] hn[38] 1.8 5.0
def/bou ha[35] hn[39] 1.8 5.0
def/bou ha[39] hn[43] 1.8 5.0  ;wk 2D, 15N
def/bou ha[45] hn[49] 1.8 5.0  ;overlap 2D, wk 15N
;
;     ha[i] to hb[i+3]
;
def/bou ha[23] hb[26] 1.8 3.3   ;23-26wk,overlap--26-23 med
def/bou ha[24] hb[27] 1.8 3.3
def/bou ha[25] hbr[28] 1.8 5.0  ;v.weak,d2o data only
def/bou ha[26] mb[29] 1.8 3.2   ;med. in h2o, str in d2o
def/bou ha[27] hbr[30] 1.8 3.3  ;27-30med ok, 30-27 ovrlp 13C
def/bou ha[28] hb[31] 1.8 3.3
def/bou ha[29] hbr[32] 1.8 5.0  ;df xpk shows weak
def/bou ha[30] hbr[33] 1.8 5.0  ;33-30 ok, 30-33 overlapped
def/bou ha[30] hbs[33] 1.8 5.0  ;33-30 ok, 30-33 overlapped
def/bou ha[31] hbr[34] 1.8 3.3  ;34-31 ok
def/bou ha[32] hbs[35] 1.8 5.0  ;32-35 uf35 wk--35-32 uf,v wk
def/bou ha[33] has[36] 1.8 3.3  ;2D upfield
def/bou ha[34] hbr[37] 1.8 3.3  ;34-37-ovrlp, 37-34 ok,med 37&61
def/bou ha[35] hbr[38] 1.8 3.3  ;35-38 only,3D--sees one hb stronger
def/bou har[36] hb[39] 1.8 3.3  ;weak-mod,3D  36-39,39-36, med model
def/bou ha[37] mb[40] 1.8 3.8   ;37-40 mod3D, overlap for 40-37
def/bou ha[39] hbr[42] 1.8 3.3  ;med 2D, wk 13C
def/bou ha[40] mb[43] 1.8 3.8   ;see 43-40, 40-43 overlapped
def/bou ha[41] hb[44] 1.8 5.0   ;41-44weak in d2o data, 44-41 overlapped in h2o
def/bou ha[42] hbs[45] 1.8 5.0  ;42-45 wk/med-13Cd2o, 45-42 wk/med 13C
def/bou ha[43] hbr[46] 1.8 5.0  ;43-46 d2o, 46-43--alphas overlap
def/bou ha[44] mb[47] 1.8 3.8   ;44-47 med, 47-44 overlap
def/bou ha[46] hbr[49] 1.8 3.3  ;46-49 med, 49-46 med
def/bou ha[47] mb[50] 1.8 3.8   ;47-50 med/str, 50-47 med/str
;
;   N-cap restraints
;
def/bou hn[21] hn[24] 1.8 5.0   ;wk 200ms 2D data
def/bou hn[21] mb[24] 1.8 3.8   ;med 150ms 13c data
def/bou hbr[21] mb[24] 1.8 5.5  ;wk 150ms 13c data-chirality not assigned
;
;   C-cap restraints
;
def/bou ha[48] hn[52] 1.8 3.5   ;C-cap noe-med to weak
def/bou ha[48] hn[51] 1.8 3.5   ;2D
def/bou har[51] hn[52] 1.8 3.3  ;3D 15N med,13C weak- C-cap noe
def/bou mb[50] hn[52] 1.8 3.8   ;13c data
;
;     hb[i] to hn[i+1]
;
def/bou hbr[23] hn[24] 1.8 3.3
def/bou mb[24] hn[25] 1.8 3.2     ;str 150ms 13c data
def/bou hb[27] hn[28] 1.8 5.0     ;weak 13C
def/bou hbr[28] hn[29] 1.8 3.3    ;wk 13C, med 15N
def/bou mb[29] hn[30] 1.8 3.8     ;betas overlap 15N, med-str 13C
def/bou hb[31] hn[32] 1.8 5.0     ;wk 13C, overlap 15N
def/bou hbr[32] hn[33] 1.8 3.3    ;med 15N, wk 13C, med model
def/bou hbr[38] hn[39] 1.8 3.3    ;med 2D,med-wk 15N,wk 13C
def/bou hb[39] hn[40] 1.8 3.3     ;med 2D,med 15N,wk 13C
def/bou mb[40] hn[41] 1.8 3.8     ;med 2D, str 15N
def/bou hbr[42] hn[43] 1.8 2.7
def/bou mb[43] hn[44] 1.8 3.8
def/bou hb[44] hn[45] 1.8 3.3     ;sidechain overlap 2D,15N, med-wk 13C
def/bou hbs[46] hn[47] 1.8 3.3    ;med,hbs resolved 15N, wk-both 13C
def/bou mb[47] hn[48] 1.8 3.8
def/bou hbr[49] hn[50] 1.8 2.7    ;str 2D,15N- med 13C
def/bou mb[50] hn[51] 1.8 3.2
;
;_____________________________________________
;
;B-strand II (T54-K56), intramolecular NOEs
;_____________________________________________
def/bou mg2[54] hn[55] 1.8 3.8    ;med-str-13C data-B-sheet
def/bou mg2[55] hn[56] 1.8 3.2    ;str-150ms 13 data
def/bou ha[54] hn[55] 1.8 2.7
def/bou ha[55] hn[56] 1.8 2.7
;_____________________________________________
;
;HELIX III  Amide to amide
;
;______________________________________________     
;
;  hn[i] to [i+1]
;
;
def/bou hn[57] hn[58] 1.8 3.5     ;weaker due to exch?
def/bou hn[58] hn[59] 1.8 2.9
def/bou hn[59] hn[60] 1.8 2.9
def/bou hn[60] hn[61] 1.8 2.9
def/bou hn[61] hn[62] 1.8 2.9
def/bou hn[62] hn[63] 1.8 2.9
def/bou hn[64] hn[65] 1.8 2.9
def/bou hn[65] hn[66] 1.8 2.9
def/bou hn[66] hn[67] 1.8 2.9
def/bou hn[67] hn[68] 1.8 2.9     
;
;  hn[i] to hn[i+2]
;
def/bou hn[57] hn[59] 1.8 5.0   ;2D 
def/bou hn[58] hn[60] 1.8 5.0   ;2D
def/bou hn[59] hn[61] 1.8 5.0   ;2D
def/bou hn[60] hn[62] 1.8 5.0   ;wk 2D, v wk 15N
def/bou hn[61] hn[63] 1.8 5.0   ;2D,15N
def/bou hn[65] hn[67] 1.8 5.0   ;2D
;                              
;     ha[i] to hn[i+3]
;
def/bou ha[57] hn[60] 1.8 5.0   ;med-wk 15N, wk 13C, wk model
def/bou ha[58] hn[61] 1.8 5.0   ;wk 15N, wk 13C
def/bou ha[59] hn[62] 1.8 5.0   ;v wk 13C, not obs 15N
def/bou ha[60] hn[63] 1.8 5.0   ;wk 13C, med-wk 15N, wk model
def/bou ha[61] hn[64] 1.8 5.0   ;weak-overlap 15N, wk 13C
def/bou ha[62] hn[65] 1.8 5.0   ;wk 13C, ha 62 & 65 overlap 15N
def/bou ha[63] hn[66] 1.8 5.0   ;wk 13C, not obs 15N, wk 2D
def/bou ha[64] hn[67] 1.8 5.0   ;wk 15N, wk 13C, wk 2D
;
;     ha[i] to hn[i+4]
;
def/bou ha[60] hn[64] 1.8 5.0
def/bou ha[61] hn[65] 1.8 5.0   ;wk 2D
def/bou ha[64] hn[68] 1.8 5.0   ;weak 2D, not obs 15N
;
;     ha[i] to hb[i+3]
;
def/bou ha[57] hb[60] 1.8 5.0   ;57-60,60-57weak h2o, med d2o
def/bou ha[58] hbr[61] 1.8 3.3  ;58-61 overlap, 61-58 med
def/bou ha[59] hbr[62] 1.8 5.0  ;62-59 weak,
def/bou ha[60] mb[63] 1.8 3.8   ;60-63med-str, 63-60med
def/bou ha[61] hb[64] 1.8 5.0   ;61-64weak, 64-61weak
;def/bou ha[62] hbr[65]         ;65 beta overlapped w/37 & 48, 62-65 wk
def/bou ha[63] hbs[66] 1.8 3.3  ;only 1 hb resolved, 63-66 no, 66-63 med
def/bou ha[64] hbr[67] 1.8 5.0  ;64-67weak,67-64weak h2o&d2o
;
;    N-Cap Restraints
;
def/bou ha[56] hn[57] 1.8 2.7
def/bou hn[56] hn[59] 1.8 5.0
def/bou hn[56] hbr[59] 1.8 3.3  ;med 2D,wk 13C
def/bou hn[56] hn[60] 1.8 5.0
;
;    C-TERMINUS
def/bou ha[66] hn[68] 1.8 5.0
;
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image	mrblock_id	pdb_id	cing	stage	position	program	type	subtype	subsubtype
	2127	1bfm	cing	1-original	2	DSPACE	distance	NOE	simple