*HEADER    DNA                                     31-AUG-07   2VAH
*TITLE     SOLUTION STRUCTURE OF A B-DNA HAIRPIN AT LOW 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 SYNONYM: U2 DNA  HAIRPIN;
*COMPND   5 CHAIN: A
*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
*REVDAT   1   31-AUG-07 2VAH    0




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   1.237  -8.722   2.996
    2    H62   DA   1           HN'       DA   1  -1.318  -0.241  -0.544
    3    H61   DA   1          HN''       DA   1  -1.973  -1.844  -0.781
    4   H2''   DA   1          2H''       DA   1   3.754  -5.064   2.165
    5    H5'   DA   1           H5'       DA   1   0.647  -9.105   1.367
    6    H4'   DA   1           H4'       DA   1   3.024  -8.898   1.158
    7    H3'   DA   1           H3'       DA   1   3.000  -7.342   3.385
    8    H2'   DA   1           H2'       DA   1   2.039  -5.427   2.535
    9    H1'   DA   1           H1'       DA   1   3.499  -5.505  -0.074
   10    H8    DA   1           H8        DA   1  -0.084  -6.275  -0.356
   11    H2    DA   1           H2        DA   1   2.957  -0.750   0.718
   12   HO5'   DA   1           H5T       DA   1   0.732  -6.456   1.661

  No H/Q in entry =          12
  Start of MODEL    0
    1   H5''   DG   2           H5'       DG   2   5.565  -4.293   1.612
    2    H4'   DG   2           H4'       DG   2   7.788  -2.997   2.543
    3    H3'   DG   2           H3'       DG   2   7.127  -4.356   4.806
    4    H2'   DG   2           H2'       DG   2   4.924  -3.665   5.032
    5    H1'   DG   2           H1'       DG   2   5.526  -0.814   4.278
    6    H8    DG   2           H8        DG   2   3.223  -3.878   3.700
    7    H1    DG   2           H1        DG   2   0.310   1.801   3.369
    8    H5'   DG   2          5H''       DG   2   7.099  -5.104   1.973
    9    H22   DG   2           HN'       DG   2   3.513   3.099   3.842
   10    H21   DG   2          HN''       DG   2   1.804   3.428   3.624
   11   H2''   DG   2          2H''       DG   2   5.731  -2.384   5.983

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DG   3           H5'       DG   3   9.021   0.232   5.027
    2    H4'   DG   3           H4'       DG   3   9.197   2.484   5.889
    3    H3'   DG   3           H3'       DG   3   9.352   1.401   8.387
    4    H2'   DG   3           H2'       DG   3   7.183   0.639   8.605
    5    H1'   DG   3           H1'       DG   3   5.966   3.078   7.366
    6    H8    DG   3           H8        DG   3   6.120  -0.811   7.138
    7    H1    DG   3           H1        DG   3   0.276   1.754   6.796
    8   H5''   DG   3          5H''       DG   3   9.906   0.131   6.562
    9    H22   DG   3           HN'       DG   3   1.957   4.788   7.008
   10    H21   DG   3          HN''       DG   3   0.419   3.961   6.860
   11   H2''   DG   3          2H''       DG   3   6.988   2.287   9.269

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DA   4           H5'       DA   4   6.583   5.077   8.010
    2    H4'   DA   4           H4'       DA   4   5.669   7.339   9.016
    3    H3'   DA   4           H3'       DA   4   6.965   6.549  11.278
    4    H2'   DA   4           H2'       DA   4   5.912   4.516  11.636
    5    H1'   DA   4           H1'       DA   4   3.189   5.574  10.919
    6    H8    DA   4           H8        DA   4   5.744   2.671  10.560
    7    H2    DA   4           H2        DA   4  -0.595   3.371  10.155
    8   H5''   DA   4          5H''       DA   4   7.724   6.266   8.668
    9    H61   DA   4           HN'       DA   4   0.716  -0.863   9.933
   10    H62   DA   4          HN''       DA   4   2.463  -0.864  10.031
   11   H2''   DA   4          2H''       DA   4   4.811   5.576  12.571

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DT   5           H5'       DT   5   2.540   7.406  11.260
    2    H4'   DT   5           H4'       DT   5   0.394   8.702  12.126
    3    H3'   DT   5           H3'       DT   5   1.825   8.922  14.446
    4    H2'   DT   5           H2'       DT   5   2.196   6.671  14.857
    5    H1'   DT   5           H1'       DT   5  -0.602   5.908  14.079
    6    H3    DT   5           H3        DT   5   0.155   1.532  13.627
    7    H6    DT   5           H6        DT   5   3.058   5.323  13.870
    8   H5''   DT   5          5H''       DT   5   2.685   9.078  11.831
    9    H72   DT   5           H51       DT   5   5.026   3.287  13.143
   10    H73   DT   5           H52       DT   5   4.846   3.772  14.843
   11    H71   DT   5           H53       DT   5   4.743   2.057  14.401
   12   H2''   DT   5          2H''       DT   5   0.661   6.880  15.746

  No H/Q in entry =          12
  Start of MODEL    0
    1    H5'   DC   6           H5'       DC   6  -2.435   7.415  14.300
    2    H4'   DC   6           H4'       DC   6  -4.814   6.787  15.073
    3    H3'   DC   6           H3'       DC   6  -4.056   7.746  17.514
    4    H2'   DC   6           H2'       DC   6  -2.295   6.297  17.954
    5    H1'   DC   6           H1'       DC   6  -3.787   3.914  16.900
    6    H5    DC   6           H5        DC   6   1.552   4.911  16.940
    7    H6    DC   6           H6        DC   6  -0.662   5.966  16.905
    8   H5''   DC   6          5H''       DC   6  -3.351   8.665  15.162
    9    H42   DC   6           HN'       DC   6   2.754   2.820  16.954
   10    H41   DC   6          HN''       DC   6   1.959   1.264  16.825
   11   H2''   DC   6          2H''       DC   6  -3.632   5.361  18.686

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DC   7           H5'       DC   7  -5.866   3.815  16.673
    2    H4'   DC   7           H4'       DC   7  -7.372   1.721  16.815
    3    H3'   DC   7           H3'       DC   7  -7.943   2.568  19.343
    4    H2'   DC   7           H2'       DC   7  -5.811   2.496  20.248
    5    H1'   DC   7           H1'       DC   7  -5.147  -0.108  18.914
    6    H5    DC   7           H5        DC   7  -1.897   4.107  20.079
    7    H6    DC   7           H6        DC   7  -4.175   3.473  19.417
    8   H5''   DC   7          5H''       DC   7  -7.530   4.057  17.231
    9    H42   DC   7           HN'       DC   7   0.327   3.294  20.545
   10    H41   DC   7          HN''       DC   7   0.766   1.603  20.451
   11   H2''   DC   7          2H''       DC   7  -6.349   0.837  20.642

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DT   8           H5'       DT   8  -8.992  -0.327  22.945
    2    H4'   DT   8           H4'       DT   8  -6.712  -0.960  22.553
    3    H3'   DT   8           H3'       DT   8  -7.458  -0.173  25.051
    4    H2'   DT   8           H2'       DT   8  -6.831   2.061  24.971
    5    H1'   DT   8           H1'       DT   8  -4.272   1.550  23.502
    6    H3    DT   8           H3        DT   8  -3.803   5.992  23.068
    7    H6    DT   8           H6        DT   8  -7.597   3.068  22.762
    8   H5''   DT   8          5H''       DT   8  -8.535   1.333  23.372
    9    H71   DT   8           H51       DT   8  -8.511   6.476  22.746
   10    H72   DT   8           H52       DT   8  -8.348   5.766  21.157
   11    H73   DT   8           H53       DT   8  -9.044   4.836  22.461
   12   H2''   DT   8          2H''       DT   8  -5.292   1.356  25.555

  No H/Q in entry =          12
  Start of MODEL    0
    1    H5'   DU   9           H5'       DU   9  -2.508  -2.108  27.427
    2    H4'   DU   9           H4'       DU   9  -0.681  -1.780  25.900
    3    H3'   DU   9           H3'       DU   9  -0.368  -1.194  28.543
    4    H2'   DU   9           H2'       DU   9  -0.797   1.084  28.502
    5    H1'   DU   9           H1'       DU   9   0.710   1.539  25.949
    6    H3    DU   9           H3        DU   9  -3.806   3.803  27.698
    7    H5    DU   9           H5        DU   9  -1.056   5.667  25.114
    8    H6    DU   9           H6        DU   9   0.249   3.624  25.131
    9   H5''   DU   9          5H''       DU   9  -2.597  -0.375  27.798
   10   H2''   DU   9          2H''       DU   9   0.968   1.120  28.194

  No H/Q in entry =          10
  Start of MODEL    0
    1   H5''   DT  10           H5'       DT  10   4.434  -3.187  26.848
    2    H4'   DT  10           H4'       DT  10   4.552  -4.167  24.587
    3    H3'   DT  10           H3'       DT  10   6.469  -2.563  25.684
    4    H2'   DT  10           H2'       DT  10   5.821  -0.521  24.808
    5    H1'   DT  10           H1'       DT  10   5.181  -1.659  22.103
    6    H3    DT  10           H3        DT  10   2.562   2.126  24.822
    7    H6    DT  10           H6        DT  10   4.301   0.032  20.866
    8    H5'   DT  10          5H''       DT  10   4.088  -1.591  26.152
    9    H71   DT  10           H51       DT  10   2.445   3.200  20.336
   10    H72   DT  10           H52       DT  10   4.034   2.577  19.848
   11    H73   DT  10           H53       DT  10   2.579   1.592  19.593
   12   H2''   DT  10          2H''       DT  10   6.917  -1.061  23.498

  No H/Q in entry =          12
  Start of MODEL    0
    1    H5'   DT  11           H5'       DT  11   4.017  -6.739  24.509
    2    H4'   DT  11           H4'       DT  11   6.512  -8.147  23.493
    3    H3'   DT  11           H3'       DT  11   4.280  -7.378  22.135
    4    H2'   DT  11           H2'       DT  11   2.655  -8.416  23.400
    5    H1'   DT  11           H1'       DT  11   4.222 -10.932  23.808
    6    H3    DT  11           H3        DT  11   0.396 -11.825  26.140
    7    H6    DT  11           H6        DT  11   3.780  -8.441  26.388
    8   H5''   DT  11          5H''       DT  11   5.486  -6.883  25.494
    9    H71   DT  11           H51       DT  11   1.835  -8.780  29.405
   10    H72   DT  11           H52       DT  11   3.179  -8.016  28.662
   11    H73   DT  11           H53       DT  11   1.590  -7.467  28.329
   12   H2''   DT  11          2H''       DT  11   3.010  -9.745  22.252

  No H/Q in entry =          12
  Start of MODEL    0
    1   H5''   DG  12           H5'       DG  12   4.826  -7.741  17.601
    2    H4'   DG  12           H4'       DG  12   3.639  -9.300  19.579
    3    H3'   DG  12           H3'       DG  12   2.901  -8.348  17.145
    4    H2'   DG  12           H2'       DG  12   2.357  -6.165  17.719
    5    H1'   DG  12           H1'       DG  12   1.001  -6.928  20.285
    6    H8    DG  12           H8        DG  12   4.229  -5.088  20.563
    7    H1    DG  12           H1        DG  12  -0.738  -1.161  19.743
    8    H5'   DG  12          5H''       DG  12   4.951  -6.707  19.037
    9    H22   DG  12           HN'       DG  12  -2.480  -4.083  18.966
   10    H21   DG  12          HN''       DG  12  -2.531  -2.341  19.152
   11   H2''   DG  12          2H''       DG  12   0.764  -6.936  17.986

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DG  13           H5'       DG  13  -1.157  -7.398  18.689
    2    H4'   DG  13           H4'       DG  13  -3.668  -8.040  17.809
    3    H3'   DG  13           H3'       DG  13  -2.248  -8.803  15.613
    4    H2'   DG  13           H2'       DG  13  -1.093  -6.839  15.203
    5    H1'   DG  13           H1'       DG  13  -3.444  -5.076  15.769
    6    H8    DG  13           H8        DG  13   0.318  -5.763  16.302
    7    H1    DG  13           H1        DG  13  -1.300   0.386  16.550
    8   H5''   DG  13          5H''       DG  13  -1.746  -9.060  18.500
    9    H22   DG  13           HN'       DG  13  -4.564  -0.764  16.329
   10    H21   DG  13          HN''       DG  13  -3.492   0.614  16.471
   11   H2''   DG  13          2H''       DG  13  -2.558  -6.524  14.224

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DA  14           H5'       DA  14  -5.400  -5.644  15.380
    2    H4'   DA  14           H4'       DA  14  -7.558  -4.484  14.363
    3    H3'   DA  14           H3'       DA  14  -6.875  -5.855  12.111
    4    H2'   DA  14           H2'       DA  14  -4.735  -5.031  11.789
    5    H1'   DA  14           H1'       DA  14  -5.495  -2.215  12.504
    6    H8    DA  14           H8        DA  14  -2.927  -5.078  12.917
    7    H2    DA  14           H2        DA  14  -2.800   1.312  13.301
    8   H5''   DA  14          5H''       DA  14  -6.734  -6.631  14.755
    9    H61   DA  14           HN'       DA  14   1.265  -0.584  13.591
   10    H62   DA  14          HN''       DA  14   1.021  -2.317  13.496
   11   H2''   DA  14          2H''       DA  14  -5.653  -3.817  10.849

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DT  15           H5'       DT  15  -7.179  -1.375  12.124
    2    H4'   DT  15           H4'       DT  15  -8.312   0.876  11.282
    3    H3'   DT  15           H3'       DT  15  -8.634  -0.520   8.961
    4    H2'   DT  15           H2'       DT  15  -6.415  -1.070   8.555
    5    H1'   DT  15           H1'       DT  15  -5.415   1.645   9.357
    6    H3    DT  15           H3        DT  15  -1.118   0.535   9.887
    7    H6    DT  15           H6        DT  15  -5.147  -2.060   9.554
    8   H5''   DT  15          5H''       DT  15  -8.870  -1.362  11.588
    9    H71   DT  15           H51       DT  15  -2.008  -3.986   9.261
   10    H72   DT  15           H52       DT  15  -3.317  -4.105  10.459
   11    H73   DT  15           H53       DT  15  -3.704  -3.975   8.729
   12   H2''   DT  15          2H''       DT  15  -6.491   0.485   7.678

  No H/Q in entry =          12
  Start of MODEL    0
    1    H5'   DC  16           H5'       DC  16  -6.455   3.425   9.101
    2    H4'   DC  16           H4'       DC  16  -5.920   5.872   8.283
    3    H3'   DC  16           H3'       DC  16  -7.045   5.041   5.947
    4    H2'   DC  16           H2'       DC  16  -5.653   3.255   5.448
    5    H1'   DC  16           H1'       DC  16  -3.166   4.695   6.309
    6    H5    DC  16           H5        DC  16  -4.453  -0.572   6.501
    7    H6    DC  16           H6        DC  16  -5.368   1.698   6.498
    8   H5''   DC  16          5H''       DC  16  -7.772   4.456   8.509
    9    H42   DC  16           HN'       DC  16  -2.447  -1.903   6.599
   10    H41   DC  16          HN''       DC  16  -0.839  -1.213   6.689
   11   H2''   DC  16          2H''       DC  16  -4.745   4.568   4.645

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DC  17           H5'       DC  17  -3.924   9.185   4.533
    2    H4'   DC  17           H4'       DC  17  -1.663   9.191   4.636
    3    H3'   DC  17           H3'       DC  17  -1.950   9.209   1.928
    4    H2'   DC  17           H2'       DC  17  -2.120   6.929   1.548
    5    H1'   DC  17           H1'       DC  17   0.042   6.243   3.509
    6    H5    DC  17           H5        DC  17  -4.594   3.542   2.595
    7    H6    DC  17           H6        DC  17  -3.621   5.778   2.859
    8   H5''   DC  17          5H''       DC  17  -3.778   8.856   2.799
    9    H42   DC  17           HN'       DC  17  -4.141   1.178   2.571
   10    H41   DC  17          HN''       DC  17  -2.542   0.496   2.794
   11   H2''   DC  17          2H''       DC  17  -0.347   7.118   1.413

  No H/Q in entry =          11
  Start of MODEL    0
    1    H5'   DT  18           H5'       DT  18   1.388   6.882   2.143
    2    H4'   DT  18           H4'       DT  18   4.177   6.855   3.234
    3    H3'   DT  18           H3'       DT  18   3.955   7.925   0.735
    4   HO3'   DT  18           H3T       DT  18   5.932   7.334   1.788
    5    H2'   DT  18           H2'       DT  18   2.677   6.292  -0.289
    6    H1'   DT  18           H1'       DT  18   4.116   4.010   1.014
    7    H3    DT  18           H3        DT  18   0.918   0.991   0.209
    8    H6    DT  18           H6        DT  18   0.894   5.793   0.371
    9   H5''   DT  18          5H''       DT  18   2.027   7.636   3.615
   10    H72   DT  18           H51       DT  18  -2.044   5.083   0.517
   11    H73   DT  18           H52       DT  18  -1.203   5.793  -0.865
   12    H71   DT  18           H53       DT  18  -2.114   4.292  -1.063
   13   H2''   DT  18          2H''       DT  18   4.303   5.621  -0.617

  No H/Q in entry =          13