*HEADER    DNA                                     31-AUG-07   2VAI
*TITLE     SOLUTION STRUCTURE OF A B-DNA HAIRPIN AT HIGH PRESSURE
*TITLE    2 PRESSURE.
*COMPND    MOL_ID: 1;
*COMPND   2 MOLECULE: 5'-D(*AP*GP*GP*AP*TP*CP*CP*TP*UP*TP
*COMPND   3  *TP*GP*GP*AP*TP*CP*CP*T)-3';
*COMPND   4 CHAIN: A;
*COMPND   5 SYNONYM: U2 DNA HAIRPIN
*SOURCE    MOL_ID: 1;
*SOURCE   2 SYNTHETIC: YES
*KEYWDS    B-DNA HAIRPIN, PRESSURE, NMR
*EXPDTA    NMR, REGULARIZED MEAN STRUCTURE
*AUTHOR    M.P.WILLIAMSON,D.J.WILTON,M.GHOSH,K.V.A.CHARY,K.AKASAKA




Chemical shift changes between low and high pressure (ppm) for U2 DNA hairpin
res	type	proton shift change
1	  ADE	 H8	0
1	  ADE	 H2'	0.06
1	  ADE	 H2''	0.02
2	  GUA	 H2'	0.02
2	  GUA	 H8	0.03
2	  GUA	 H3'	0.03
2	  GUA	 H2''	-0.02
2	  GUA	 H1'	-0.05
2	  GUA	 H1	0.04
3	  GUA	 H1	0.03
3	  GUA	 H2''	0.01
3	  GUA	 H1'	0.01
3	  GUA	 H2'	-0.02
3	  GUA	 H3'	0.03
3	  GUA	 H8	0
3	  GUA	 H4'	0.02
4	  ADE	 H1'	0
4	  ADE	 H8	0.01
4	  ADE	 H2'	0.02
4	  ADE	 H2	-0.02
4	  ADE	 H2''	0.01
4	  ADE	 H3'	0.02
5	  THY	 H3'	0.02
5	  THY	 H2'	0.03
5	  THY	 H4'	0.02
5	  THY	 H1'	0
5	  THY	 H6	0.02
5	  THY	 H3	0.2
5	  THY	 H2''	0
5	  THY	 H5M	-0.02
6	  CYT	 H3'	0
6	  CYT	 H4'	0.03
6	  CYT	 H2'	0.03
6	  CYT	 H2''	0.01
6	  CYT	 H1'	0
6	  CYT	 HN''	-0.02
6	  CYT	 H5	0.01
6	  CYT	 HN'	0
6	  CYT	 H6	-0.01
7	  CYT	 HN'	0.05
7	  CYT	 H5	0.02
7	  CYT	 H2''	0.02
7	  CYT	 H3'	0.02
7	  CYT	 H6	0.01
7	  CYT	 H2'	0.03
7	  CYT	 H4'	0.02
7	  CYT	 H1'	-0.03
7	  CYT	 HN''	0.08
12	  GUA	 H3'	0.03
12	  GUA	 H8	0.02
12	  GUA	 H2''	0
12	  GUA	 H2'	0.02
12	  GUA	 H1	0.03
12	  GUA	 H1'	-0.03
13	  GUA	 H2'	0.03
13	  GUA	 H2''	0.01
13	  GUA	 H3'	0.03
13	  GUA	 H1	0.05
13	  GUA	 H8	0
13	  GUA	 H1'	0
13	  GUA	 H4'	0.01
14	  ADE	 H1'	0
14	  ADE	 H2	-0.02
14	  ADE	 H2''	0.02
14	  ADE	 H2'	0.02
14	  ADE	 H3'	0.02
14	  ADE	 H8	0
15	  THY	 H5''	0.03
15	  THY	 H5M	-0.02
15	  THY	 H3'	0.02
15	  THY	 H5'	0.05
15	  THY	 H3	0.2
15	  THY	 H2'	0.03
15	  THY	 H1'	-0.01
15	  THY	 H6	0.02
16	  CYT	 H2'	0.03
16	  CYT	 H5	0.02
16	  CYT	 H6	-0.01
16	  CYT	 H3'	0.01
16	  CYT	 HN''	0.14
16	  CYT	 H4'	0.02
16	  CYT	 HN'	0.01
16	  CYT	 H1'	-0.01
16	  CYT	 H2''	0
17	  CYT	 H2''	0.02
17	  CYT	 HN'	0.02
17	  CYT	 H2'	0.03
17	  CYT	 H6	-0.01
17	  CYT	 HN''	0.04
17	  CYT	 H5	0.02
17	  CYT	 H1'	-0.02
18	  THY	 H6	0.02
18	  THY	 H4'	0.04
18	  THY	 H1'	0.04
18	  THY	 H5M	0
18	  THY	 H2''	0.05
18	  THY	 H2'	0.05
18	  THY	 H3'	0.03  Entry H atom name         Submitted Coord H atom name

  No H/Q in entry =           0
  Start of MODEL    0
    1   H5''   DA   1          5H''       DA   1   0.928  -8.475   3.209
    2    H62   DA   1           HN'       DA   1  -1.550  -0.162  -0.542
    3    H61   DA   1          HN''       DA   1  -2.263  -1.750  -0.707
    4    H5'   DA   1           H5'       DA   1   0.246  -8.921   1.637
    5    H4'   DA   1           H4'       DA   1   2.625  -8.829   1.324
    6   H2''   DA   1          2H''       DA   1   3.517  -4.949   2.013
    7    H3'   DA   1           H3'       DA   1   2.766  -7.114   3.422
    8    H2'   DA   1           H2'       DA   1   1.816  -5.242   2.483
    9    H1'   DA   1           H1'       DA   1   3.127  -5.539  -0.188
   10    H8    DA   1           H8        DA   1  -0.469  -6.224  -0.268
   11    H2    DA   1           H2        DA   1   2.765  -0.759   0.519
   12   HO5'   DA   1           H5T       DA   1   0.441  -6.291   1.716

  No H/Q in entry =          12
  Start of MODEL    0
    1    H5'   DG   2           H5'       DG   2   5.503  -4.399   1.658
    2    H4'   DG   2           H4'       DG   2   7.812  -3.176   2.556
    3    H3'   DG   2           H3'       DG   2   7.044  -4.417   4.859
    4    H2'   DG   2           H2'       DG   2   4.878  -3.625   4.989
    5    H1'   DG   2           H1'       DG   2   5.620  -0.821   4.194
    6    H8    DG   2           H8        DG   2   3.255  -3.806   3.575
    7    H1    DG   2           H1        DG   2   0.413   1.889   3.315
    8   H5''   DG   2          5H''       DG   2   7.031  -5.240   1.981
    9    H22   DG   2           HN'       DG   2   3.593   3.185   3.795
   10    H21   DG   2          HN''       DG   2   1.882   3.506   3.582
   11   H2''   DG   2          2H''       DG   2   5.720  -2.361   5.940

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DG   3           H5'       DG   3   9.225   0.091   5.230
    2    H4'   DG   3           H4'       DG   3   9.284   2.326   6.095
    3    H3'   DG   3           H3'       DG   3   9.309   1.228   8.601
    4    H2'   DG   3           H2'       DG   3   7.158   0.449   8.660
    5    H1'   DG   3           H1'       DG   3   6.014   2.915   7.413
    6    H8    DG   3           H8        DG   3   6.048  -0.975   7.176
    7    H1    DG   3           H1        DG   3   0.301   1.777   6.792
    8   H5''   DG   3          5H''       DG   3   9.946  -0.036   6.846
    9    H22   DG   3           HN'       DG   3   2.091   4.756   6.996
   10    H21   DG   3          HN''       DG   3   0.518   4.001   6.828
   11   H2''   DG   3          2H''       DG   3   6.921   2.075   9.346

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DA   4           H5'       DA   4   6.611   4.965   8.280
    2    H4'   DA   4           H4'       DA   4   5.731   7.238   9.312
    3    H3'   DA   4           H3'       DA   4   6.887   6.330  11.621
    4    H2'   DA   4           H2'       DA   4   5.745   4.350  11.893
    5    H1'   DA   4           H1'       DA   4   3.097   5.469  11.028
    6    H8    DA   4           H8        DA   4   5.683   2.613  10.659
    7    H2    DA   4           H2        DA   4  -0.673   3.169  10.258
    8   H5''   DA   4          5H''       DA   4   7.751   6.130   8.974
    9    H62   DA   4           HN'       DA   4   0.843  -1.059   9.969
   10    H61   DA   4          HN''       DA   4   2.590  -0.964  10.107
   11   H2''   DA   4          2H''       DA   4   4.618   5.439  12.755

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DT   5           H5'       DT   5   2.586   7.310  11.621
    2    H4'   DT   5           H4'       DT   5   0.472   8.782  12.427
    3    H3'   DT   5           H3'       DT   5   1.806   8.777  14.816
    4    H2'   DT   5           H2'       DT   5   2.062   6.486  15.086
    5    H1'   DT   5           H1'       DT   5  -0.720   5.868  14.111
    6    H3    DT   5           H3        DT   5  -0.106   1.503  13.576
    7    H6    DT   5           H6        DT   5   2.949   5.199  13.975
    8   H5''   DT   5          5H''       DT   5   2.746   9.013  12.075
    9    H72   DT   5           H51       DT   5   4.794   3.014  13.116
   10    H73   DT   5           H52       DT   5   4.678   3.558  14.799
   11    H71   DT   5           H53       DT   5   4.457   1.843  14.399
   12   H2''   DT   5          2H''       DT   5   0.483   6.692  15.894

  No H/Q in entry =          12
  Start of MODEL    0
    1    H5'   DC   6           H5'       DC   6  -2.944   7.744  14.532
    2    H4'   DC   6           H4'       DC   6  -5.067   6.785  15.334
    3    H3'   DC   6           H3'       DC   6  -4.335   7.592  17.838
    4    H2'   DC   6           H2'       DC   6  -2.535   6.178  18.219
    5    H1'   DC   6           H1'       DC   6  -3.950   3.834  16.953
    6    H5    DC   6           H5        DC   6   1.376   4.891  16.944
    7    H6    DC   6           H6        DC   6  -0.853   5.923  16.982
    8   H5''   DC   6          5H''       DC   6  -3.594   8.716  15.858
    9    H42   DC   6           HN'       DC   6   2.603   2.812  16.951
   10    H41   DC   6          HN''       DC   6   1.807   1.257  16.783
   11   H2''   DC   6          2H''       DC   6  -3.859   5.134  18.826

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DC   7           H5'       DC   7  -6.013   3.649  16.969
    2    H4'   DC   7           H4'       DC   7  -7.452   1.485  17.111
    3    H3'   DC   7           H3'       DC   7  -7.960   2.259  19.674
    4    H2'   DC   7           H2'       DC   7  -5.793   2.288  20.466
    5    H1'   DC   7           H1'       DC   7  -5.023  -0.270  19.066
    6    H5    DC   7           H5        DC   7  -1.931   4.081  20.182
    7    H6    DC   7           H6        DC   7  -4.216   3.361  19.623
    8   H5''   DC   7          5H''       DC   7  -7.698   3.795  17.493
    9    H42   DC   7           HN'       DC   7   0.344   3.346  20.650
   10    H41   DC   7          HN''       DC   7   0.844   1.669  20.509
   11   H2''   DC   7          2H''       DC   7  -6.220   0.607  20.882

  No H/Q in entry =          11
  Start of MODEL    0
    1   H5''   DT   8           H5'       DT   8  -8.912  -0.652  23.263
    2    H4'   DT   8           H4'       DT   8  -6.610  -1.152  22.797
    3    H3'   DT   8           H3'       DT   8  -7.294  -0.394  25.321
    4    H2'   DT   8           H2'       DT   8  -6.827   1.887  25.177
    5    H1'   DT   8           H1'       DT   8  -4.292   1.490  23.627
    6    H3    DT   8           H3        DT   8  -4.080   5.967  23.375
    7    H6    DT   8           H6        DT   8  -7.645   2.825  22.765
    8    H5'   DT   8          5H''       DT   8  -8.537   1.039  23.665
    9    H71   DT   8           H51       DT   8  -8.728   6.142  22.594
   10    H72   DT   8           H52       DT   8  -8.538   5.373  21.266
   11    H73   DT   8           H53       DT   8  -9.158   4.661  22.491
   12   H2''   DT   8          2H''       DT   8  -5.226   1.288  25.720

  No H/Q in entry =          12
  Start of MODEL    0
    1   H5''   DU   9           H5'       DU   9  -2.317  -2.279  27.510
    2    H4'   DU   9           H4'       DU   9  -0.458  -1.899  26.068
    3    H3'   DU   9           H3'       DU   9  -0.159  -1.384  28.728
    4    H2'   DU   9           H2'       DU   9  -0.576   0.889  28.751
    5    H1'   DU   9           H1'       DU   9   0.932   1.423  26.217
    6    H3    DU   9           H3        DU   9  -3.559   3.650  28.079
    7    H5    DU   9           H5        DU   9  -0.959   5.512  25.349
    8    H6    DU   9           H6        DU   9   0.378   3.491  25.337
    9    H5'   DU   9          5H''       DU   9  -2.352  -0.601  28.041
   10   H2''   DU   9          2H''       DU   9   1.188   0.932  28.444

  No H/Q in entry =          10
  Start of MODEL    0
    1   H5''   DT  10           H5'       DT  10   4.635  -3.225  26.972
    2    H4'   DT  10           H4'       DT  10   4.779  -4.224  24.711
    3    H3'   DT  10           H3'       DT  10   6.649  -2.574  25.818
    4    H2'   DT  10           H2'       DT  10   5.958  -0.550  24.941
    5    H1'   DT  10           H1'       DT  10   5.372  -1.708  22.226
    6    H3    DT  10           H3        DT  10   2.597   1.994  24.900
    7    H6    DT  10           H6        DT  10   4.488  -0.017  20.974
    8    H5'   DT  10          5H''       DT  10   4.226  -1.655  26.252
    9    H71   DT  10           H51       DT  10   2.714   3.187  20.447
   10    H72   DT  10           H52       DT  10   4.132   2.338  19.872
   11    H73   DT  10           H53       DT  10   2.554   1.594  19.741
   12   H2''   DT  10          2H''       DT  10   7.080  -1.062  23.641

  No H/Q in entry =          12
  Start of MODEL    0
    1    H5'   DT  11           H5'       DT  11   4.216  -6.738  24.461
    2    H4'   DT  11           H4'       DT  11   6.739  -8.110  23.470
    3    H3'   DT  11           H3'       DT  11   4.523  -7.314  22.100
    4    H2'   DT  11           H2'       DT  11   2.890  -8.414  23.282
    5    H1'   DT  11           H1'       DT  11   4.465 -10.924  23.645
    6    H3    DT  11           H3        DT  11   0.603 -11.874  25.888
    7    H6    DT  11           H6        DT  11   3.914  -8.450  26.229
    8   H5''   DT  11          5H''       DT  11   5.652  -6.915  25.487
    9    H71   DT  11           H51       DT  11   1.914  -8.752  29.158
   10    H72   DT  11           H52       DT  11   3.168  -8.020  28.471
   11    H73   DT  11           H53       DT  11   1.677  -7.536  28.136
   12   H2''   DT  11          2H''       DT  11   3.284  -9.698  22.093

  No H/Q in entry =          12
  Start of MODEL    0
    1   H5''   DG  12           H5'       DG  12   4.917  -7.431  17.605
    2    H4'   DG  12           H4'       DG  12   3.845  -9.100  19.581
    3    H3'   DG  12           H3'       DG  12   3.032  -8.148  17.164
    4    H2'   DG  12           H2'       DG  12   2.415  -6.010  17.785
    5    H1'   DG  12           H1'       DG  12   1.121  -6.831  20.374
    6    H8    DG  12           H8        DG  12   4.286  -4.897  20.574
    7    H1    DG  12           H1        DG  12  -0.787  -1.101  19.815
    8    H5'   DG  12          5H''       DG  12   5.066  -6.470  19.085
    9    H22   DG  12           HN'       DG  12  -2.438  -4.068  18.998
   10    H21   DG  12          HN''       DG  12  -2.541  -2.332  19.206
   11   H2''   DG  12          2H''       DG  12   0.852  -6.831  18.049

  No H/Q in entry =          11
  Start of MODEL    0
    1   H5''   DG  13           H5'       DG  13  -1.035  -7.461  18.696
    2    H4'   DG  13           H4'       DG  13  -3.514  -8.125  17.755
    3    H3'   DG  13           H3'       DG  13  -2.052  -8.768  15.542
    4    H2'   DG  13           H2'       DG  13  -0.955  -6.764  15.209
    5    H1'   DG  13           H1'       DG  13  -3.349  -5.097  15.820
    6    H8    DG  13           H8        DG  13   0.452  -5.670  16.373
    7    H1    DG  13           H1        DG  13  -1.366   0.422  16.638
    8    H5'   DG  13          5H''       DG  13  -1.578  -9.127  18.434
    9    H22   DG  13           HN'       DG  13  -4.600  -0.830  16.444
   10    H21   DG  13          HN''       DG  13  -3.564   0.576  16.568
   11   H2''   DG  13          2H''       DG  13  -2.429  -6.463  14.248

  No H/Q in entry =          11
  Start of MODEL    0
    1   H5''   DA  14           H5'       DA  14  -5.339  -5.589  15.275
    2    H4'   DA  14           H4'       DA  14  -7.465  -4.574  14.077
    3    H3'   DA  14           H3'       DA  14  -6.575  -5.945  11.900
    4    H2'   DA  14           H2'       DA  14  -4.467  -5.028  11.678
    5    H1'   DA  14           H1'       DA  14  -5.347  -2.231  12.330
    6    H8    DA  14           H8        DA  14  -2.795  -5.042  12.940
    7    H2    DA  14           H2        DA  14  -2.720   1.349  13.200
    8    H5'   DA  14          5H''       DA  14  -6.570  -6.659  14.582
    9    H61   DA  14           HN'       DA  14   1.337  -0.553  13.675
   10    H62   DA  14          HN''       DA  14   1.074  -2.287  13.604
   11   H2''   DA  14          2H''       DA  14  -5.384  -3.855  10.694

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DT  15           H5'       DT  15  -7.162  -1.508  11.943
    2    H4'   DT  15           H4'       DT  15  -8.292   0.710  11.083
    3    H3'   DT  15           H3'       DT  15  -8.449  -0.597   8.697
    4    H2'   DT  15           H2'       DT  15  -6.199  -1.086   8.393
    5    H1'   DT  15           H1'       DT  15  -5.303   1.625   9.351
    6    H3    DT  15           H3        DT  15  -1.034   0.673  10.017
    7    H6    DT  15           H6        DT  15  -4.942  -2.088   9.472
    8   H5''   DT  15          5H''       DT  15  -8.790  -1.564  11.245
    9    H71   DT  15           H51       DT  15  -1.880  -3.837   8.912
   10    H72   DT  15           H52       DT  15  -2.601  -4.026  10.517
   11    H73   DT  15           H53       DT  15  -3.637  -3.984   9.084
   12   H2''   DT  15          2H''       DT  15  -6.265   0.504   7.579

  No H/Q in entry =          12
  Start of MODEL    0
    1    H5'   DC  16           H5'       DC  16  -6.428   3.348   8.821
    2    H4'   DC  16           H4'       DC  16  -5.918   5.818   8.010
    3    H3'   DC  16           H3'       DC  16  -6.948   4.897   5.656
    4    H2'   DC  16           H2'       DC  16  -5.521   3.123   5.234
    5    H1'   DC  16           H1'       DC  16  -3.086   4.622   6.182
    6    H5    DC  16           H5        DC  16  -4.294  -0.643   6.485
    7    H6    DC  16           H6        DC  16  -5.232   1.611   6.451
    8   H5''   DC  16          5H''       DC  16  -7.719   4.382   8.280
    9    H42   DC  16           HN'       DC  16  -2.252  -1.928   6.700
   10    H41   DC  16          HN''       DC  16  -0.637  -1.223   6.747
   11   H2''   DC  16          2H''       DC  16  -4.558   4.434   4.479

  No H/Q in entry =          11
  Start of MODEL    0
    1   H5''   DC  17           H5'       DC  17  -3.728   8.944   4.816
    2    H4'   DC  17           H4'       DC  17  -1.453   9.139   4.653
    3    H3'   DC  17           H3'       DC  17  -1.914   9.237   1.964
    4    H2'   DC  17           H2'       DC  17  -2.134   6.978   1.532
    5    H1'   DC  17           H1'       DC  17   0.186   6.234   3.340
    6    H5    DC  17           H5        DC  17  -4.418   3.479   2.465
    7    H6    DC  17           H6        DC  17  -3.478   5.719   2.759
    8    H5'   DC  17          5H''       DC  17  -3.666   9.061   3.048
    9    H42   DC  17           HN'       DC  17  -3.927   1.107   2.508
   10    H41   DC  17          HN''       DC  17  -2.310   0.455   2.732
   11   H2''   DC  17          2H''       DC  17  -0.368   7.158   1.285

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DT  18           H5'       DT  18   1.513   6.939   1.872
    2    H4'   DT  18           H4'       DT  18   4.346   6.914   2.841
    3    H3'   DT  18           H3'       DT  18   3.979   8.034   0.379
    4   HO3'   DT  18           H3T       DT  18   6.052   7.614   0.958
    5    H2'   DT  18           H2'       DT  18   2.633   6.421  -0.585
    6    H1'   DT  18           H1'       DT  18   4.161   4.092   0.605
    7    H3    DT  18           H3        DT  18   0.929   1.062   0.126
    8    H6    DT  18           H6        DT  18   0.909   5.871   0.165
    9   H5''   DT  18          5H''       DT  18   2.167   7.566   3.370
   10    H71   DT  18           H51       DT  18  -2.298   4.626   0.302
   11    H72   DT  18           H52       DT  18  -1.339   5.976  -0.291
   12    H73   DT  18           H53       DT  18  -1.864   4.719  -1.399
   13   H2''   DT  18          2H''       DT  18   4.239   5.752  -1.033

  No H/Q in entry =          13