data_2k36


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      15
    _NOE_completeness_stats.Residue_count                    149
    _NOE_completeness_stats.Total_atom_count                 2435
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            836
    _NOE_completeness_stats.Use_intra_residue_restraints     no
    _NOE_completeness_stats.Redundancy_threshold_pct         5.0
    _NOE_completeness_stats.Distance_averaging_power         1.00
    _NOE_completeness_stats.Completeness_cutoff              4.00
    _NOE_completeness_stats.Completeness_cumulative_pct      38.6
    _NOE_completeness_stats.Constraint_unexpanded_count      2352
    _NOE_completeness_stats.Constraint_count                 2789
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2662
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   0
    _NOE_completeness_stats.Constraint_intraresidue_count    1025
    _NOE_completeness_stats.Constraint_surplus_count         262
    _NOE_completeness_stats.Constraint_observed_count        1502
    _NOE_completeness_stats.Constraint_expected_count        2462
    _NOE_completeness_stats.Constraint_matched_count         950
    _NOE_completeness_stats.Constraint_unmatched_count       552
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1512
    _NOE_completeness_stats.Details                          
;
A detailed methodology description is available at:
http://nmr.cmbi.ru.nl/~jd/wattos/doc/Wattos/Soup/Constraint/dc_completeness.html

Please note that the contributions in ambiguous restraints are considered
separate 'restraints' for the sets defined below.
The cut off for all statistics except those in the by-shell table is
given below by the above tag: _NOE_completeness_stats.Completeness_cutoff

Description of the tags in this list:
*  1 * Administrative tag
*  2 * Administrative tag
*  3 * Administrative tag
*  4 * Number of models
*  5 * Number of residues
*  6 * Number of atoms
*  7 * Standard set name of observable atom definitions
see: Doreleijers et al., J.Biomol.NMR 14, 123-132 (1999).
*  8 * Observable atom(group)s
*  9 * Include intra residue restraints
*  10 * Surplus threshold for determining redundant restraints
*  11 * Power for averaging the distance over models
*  12 * Up to what distance are NOEs expected
*  13 * Cumulative completeness percentage
*  14 * Number of unexpanded restraints in restraint list.
*  15 * Number of restraints in restraint list.           Set U
*  16 * Expected restraints based on criteria in list.    Set V
Set V differs from set B only if intra residue restraints are analyzed.
*  17 * Exceptional restraints, i.e. with an unknown atom.Set E
*  18 * Not observable NOEs with e.g. hydroxyl Ser HG.    Set O
Even though restraints with these atom types might have been observed they are
excluded from the analysis.
*  19 * Intra-residue restraints if not to be analyzed.   Set I
*  20 * Surplus like double restraints.                   Set S
*  21 * Observed restraints.                              Set A = U - (E u O u I u S)
*  22 * Expected restraints based on criteria as in A.    Set B = V - (I u S)
*  23 * Observed restraints matched to the expected.      Set M = A n B
*  24 * Observed restraints that were not expected.       Set C = A - M
*  25 * Expected restraints that were not observed.       Set D = B - M
*  26 * This tag

Description of the tags in the class table:
*  1 * Class of restraint. Note that 'medium-range' involves (2<=i<=4) contacts.
Possible values are: intraresidue,sequential,medium-range,long-range, and intermolecular.
*  2 * Observed restraints.                              Set A = U - (E u O u I u S)
*  3 * Expected restraints based on criteria as in A.    Set B = V - (I u S)
*  4 * Observed restraints matched to the expected.      Set M = A n B
*  5 * Completeness percentage
*  6 * Standard deviation from the average over the classes.
*  7 * Extra information
*  8 * Administrative tag
*  9 * Administrative tag

Description of the tags in the shell table.
The first row shows the lower limit of the shells requested and
The last row shows the total number of restraints over the shells.
*  1 * Description of the content of the row: edges, shell, or sums.
The value determines the meaning of the values to the nine 'Matched_shell_x' tags among others.
*  2 * Lower limit of shell of expected restraints.
*  3 * Upper limit of shell of expected restraints.
*  4 * Expected restraints based on criteria as in A.    Set B = V - (I u S)
*  5 * Observed restraints matched to the expected.      Set M = A n B
*  6 * Matched restraints with experimental distance in shell 1
*  7 * Matched restraints with experimental distance in shell 2
*  8 * Matched restraints with experimental distance in shell 3
*  9 * Matched restraints with experimental distance in shell 4
*  10 * Matched restraints with experimental distance in shell 5
*  11 * Matched restraints with experimental distance in shell 6
*  12 * Matched restraints with experimental distance in shell 7
*  13 * Matched restraints with experimental distance in shell 8
*  14 * Matched restraints with experimental distance in shell 9
*  15 * Matched restraints overflowing the last shell
*  16 * Completeness percentage for this shell
*  17 * Completeness percentage up to upper limit of this shell
*  18 * Administrative tag
*  19 * Administrative tag

Description of the tags in the residue table:
*  1 * Chain identifier
*  2 * Residue number
*  3 * Residue name
*  4 * Observable atom(group)s for this residue.
*  5 * Observed restraints.                              Set A = U - (E u O u I u S)
*  6 * Expected restraints based on criteria as in A.    Set B = V - (I u S)
*  7 * Observed restraints matched to the expected.      Set M = A n B
*  8 * Completeness percentage
*  9 * Standard deviation from the average over the residues.
*  10 * Extra information
*  11 * Administrative tag
*  12 * Administrative tag
;


    loop_
       _NOE_completeness_class.Type
       _NOE_completeness_class.Constraint_observed_count
       _NOE_completeness_class.Constraint_expected_count
       _NOE_completeness_class.Constraint_matched_count
       _NOE_completeness_class.Completeness_cumulative_pct
       _NOE_completeness_class.Std_dev
       _NOE_completeness_class.Details

       intraresidue     0   0   0    .    . "no intras"   
       sequential     641 827 462 55.9  0.9  .            
       medium-range   542 704 268 38.1 -0.1  .            
       long-range     319 931 220 23.6 -0.9  .            
       intermolecular   0   0   0    .    . "no multimer" 
    stop_

    loop_
       _NOE_completeness_shell.Type
       _NOE_completeness_shell.Shell_start
       _NOE_completeness_shell.Shell_end
       _NOE_completeness_shell.Constraint_expected_count
       _NOE_completeness_shell.Constraint_matched_count
       _NOE_completeness_shell.Matched_shell_1
       _NOE_completeness_shell.Matched_shell_2
       _NOE_completeness_shell.Matched_shell_3
       _NOE_completeness_shell.Matched_shell_4
       _NOE_completeness_shell.Matched_shell_5
       _NOE_completeness_shell.Matched_shell_6
       _NOE_completeness_shell.Matched_shell_7
       _NOE_completeness_shell.Matched_shell_8
       _NOE_completeness_shell.Matched_shell_9
       _NOE_completeness_shell.Matched_shell_overflow
       _NOE_completeness_shell.Completeness_shell_pct
       _NOE_completeness_shell.Completeness_cumulative_pct

       edges    .    .     .    . 2.00 2.50 3.00 3.50 4.00 4.50 5.00 5.50 .   .    .    . 
       shell 0.00 2.00    76   45   14   12   12    2    0    1    1    0 .   0 59.2 59.2 
       shell 2.00 2.50   249  155   32   61   38    9    6    0    1    1 .   2 62.2 61.5 
       shell 2.50 3.00   451  243   22   91   83   27   11    3    2    2 .   2 53.9 57.1 
       shell 3.00 3.50   676  243   12   40  112   32   19   12    5    7 .   4 35.9 47.2 
       shell 3.50 4.00  1010  264    3   18   64   77   44   22   10    8 .  18 26.1 38.6 
       shell 4.00 4.50  1537  245    0    5   24   37   79   42   23   14 .  21 15.9 29.9 
       shell 4.50 5.00  2002  134    0    2   11    6   26   32   17   10 .  30  6.7 22.1 
       shell 5.00 5.50  2564   95    0    1    1    3   14   12   33    7 .  24  3.7 16.6 
       shell 5.50 6.00  2937   46    0    0    1    2    1    6    2   11 .  23  1.6 12.8 
       shell 6.00 6.50  3255   16    0    0    0    0    0    1    0    2 .  13  0.5 10.1 
       shell 6.50 7.00  3417   13    0    0    0    0    0    3    1    1 .   8  0.4  8.2 
       shell 7.00 7.50  3845    1    0    0    0    0    0    0    0    0 .   1  0.0  6.8 
       shell 7.50 8.00  4234    0    0    0    0    0    0    0    0    0 .   0  0.0  5.7 
       shell 8.00 8.50  4681    2    0    0    0    0    0    0    0    0 .   2  0.0  4.9 
       shell 8.50 9.00  4690    0    0    0    0    0    0    0    0    0 .   0  0.0  4.2 
       sums     .    . 35624 1502   83  230  346  195  200  134   95   63 . 148    .    . 
    stop_

    loop_
       _NOE_completeness_comp.Entity_assembly_ID
       _NOE_completeness_comp.Comp_index_ID
       _NOE_completeness_comp.Comp_ID
       _NOE_completeness_comp.Obs_atom_count
       _NOE_completeness_comp.Constraint_observed_count
       _NOE_completeness_comp.Constraint_expected_count
       _NOE_completeness_comp.Constraint_matched_count
       _NOE_completeness_comp.Completeness_cumulative_pct
       _NOE_completeness_comp.Std_dev
       _NOE_completeness_comp.Details

       1   1 MET  6  0  3  0  0.0 -2.1 >sigma 
       1   2 ALA  3  0  6  0  0.0 -2.1 >sigma 
       1   3 THR  4  0  7  0  0.0 -2.1 >sigma 
       1   4 LYS  7  0  8  0  0.0 -2.1 >sigma 
       1   5 LEU  7  0  8  0  0.0 -2.1 >sigma 
       1   6 ASP  4  0  7  0  0.0 -2.1 >sigma 
       1   7 TYR  6  1  9  1 11.1 -1.5 >sigma 
       1   8 GLU  5 11 20  7 35.0 -0.1 .      
       1   9 ASP  4 14 13  7 53.8  0.9 .      
       1  10 ALA  3 17 22  8 36.4 -0.0 .      
       1  11 VAL  5 18 20 10 50.0  0.7 .      
       1  12 PHE  7 33 67 19 28.4 -0.5 .      
       1  13 TYR  6 21 18 11 61.1  1.4 >sigma 
       1  14 PHE  7 39 45 22 48.9  0.7 .      
       1  15 VAL  5 45 47 29 61.7  1.4 >sigma 
       1  16 ASP  4 19 22 14 63.6  1.5 >sigma 
       1  17 ASP  4 19 25 10 40.0  0.2 .      
       1  18 ASP  4 19 28 11 39.3  0.1 .      
       1  19 LYS  7 21 23 11 47.8  0.6 .      
       1  20 ILE  6 33 76 24 31.6 -0.3 .      
       1  21 CYS  4 16 21  9 42.9  0.3 .      
       1  22 SER  4 16 17  8 47.1  0.6 .      
       1  23 ARG  7 15 28  9 32.1 -0.3 .      
       1  24 ASP  4 18 16 11 68.8  1.8 >sigma 
       1  25 SER  4 24 28 12 42.9  0.3 .      
       1  26 ILE  6 30 82 17 20.7 -0.9 .      
       1  27 ILE  6 25 37 14 37.8  0.0 .      
       1  28 ASP  4 24 21 12 57.1  1.1 >sigma 
       1  29 LEU  7 52 65 28 43.1  0.3 .      
       1  30 ILE  6 35 58 20 34.5 -0.1 .      
       1  31 ASP  4 19 19 11 57.9  1.2 >sigma 
       1  32 GLU  5 29 37 14 37.8  0.0 .      
       1  33 TYR  6 33 69 23 33.3 -0.2 .      
       1  34 ILE  6 22 49 13 26.5 -0.6 .      
       1  35 THR  4  8 24  7 29.2 -0.4 .      
       1  36 TRP 10 38 76 24 31.6 -0.3 .      
       1  37 ARG  7 10 49  8 16.3 -1.2 >sigma 
       1  38 ASN  6 17 40 13 32.5 -0.3 .      
       1  39 HIS  6 17 45 13 28.9 -0.5 .      
       1  40 VAL  5 30 56 24 42.9  0.3 .      
       1  41 ILE  6 51 56 30 53.6  0.9 .      
       1  42 VAL  5 36 48 25 52.1  0.9 .      
       1  43 PHE  7 30 34 18 52.9  0.9 .      
       1  44 ASN  6 17 15  7 46.7  0.5 .      
       1  45 LYS  7 25 55 15 27.3 -0.5 .      
       1  46 ASP  4 16 22 11 50.0  0.7 .      
       1  47 ILE  6 28 36 21 58.3  1.2 >sigma 
       1  48 THR  4 16 18 12 66.7  1.7 >sigma 
       1  49 SER  4 14 19 10 52.6  0.9 .      
       1  50 CYS  4 11 22  6 27.3 -0.5 .      
       1  51 GLY  3 12 21  7 33.3 -0.2 .      
       1  52 ARG  7 22 30 13 43.3  0.4 .      
       1  53 LEU  7 37 69 21 30.4 -0.4 .      
       1  54 TYR  6 22 53 17 32.1 -0.3 .      
       1  55 LYS  7 28 34 17 50.0  0.7 .      
       1  56 GLU  5 21 45 14 31.1 -0.3 .      
       1  57 LEU  7 50 66 36 54.5  1.0 .      
       1  58 MET  6 32 46 23 50.0  0.7 .      
       1  59 LYS  7 22 38 13 34.2 -0.2 .      
       1  60 PHE  7 47 76 29 38.2  0.1 .      
       1  61 ASP  4 25 25 13 52.0  0.8 .      
       1  62 ASP  4 25 27 17 63.0  1.5 >sigma 
       1  63 VAL  5 41 51 28 54.9  1.0 >sigma 
       1  64 ALA  3 40 44 26 59.1  1.2 >sigma 
       1  65 ILE  6 28 46 18 39.1  0.1 .      
       1  66 ARG  7 22 21 12 57.1  1.1 >sigma 
       1  67 TYR  6 23 37 14 37.8  0.0 .      
       1  68 TYR  6 32 44 24 54.5  1.0 .      
       1  69 GLY  3 29 16 11 68.8  1.8 >sigma 
       1  70 ILE  6 32 41 20 48.8  0.7 .      
       1  71 ASP  4 20 20 14 70.0  1.9 >sigma 
       1  72 LYS  7 18 33 11 33.3 -0.2 .      
       1  73 ILE  6 41 68 29 42.6  0.3 .      
       1  74 ASN  6 31 27 24 88.9  2.9 >sigma 
       1  75 GLU  5 26 23 11 47.8  0.6 .      
       1  76 ILE  6 36 58 22 37.9  0.1 .      
       1  77 VAL  5 32 56 20 35.7 -0.1 .      
       1  78 GLU  5 15 20  9 45.0  0.5 .      
       1  79 ALA  3 23 24 14 58.3  1.2 >sigma 
       1  80 MET  6 25 56 19 33.9 -0.2 .      
       1  81 SER  4 11 31  8 25.8 -0.6 .      
       1  82 GLU  5  8 14  6 42.9  0.3 .      
       1  83 GLY  3  5 10  4 40.0  0.2 .      
       1  84 ASP  4  6 11  5 45.5  0.5 .      
       1  85 HIS  6  5 15  4 26.7 -0.6 .      
       1  86 TYR  6 11 21 10 47.6  0.6 .      
       1  87 ILE  6  2 20  2 10.0 -1.5 >sigma 
       1  88 ASN  6  0 10  0  0.0 -2.1 >sigma 
       1  89 PHE  7  1  8  1 12.5 -1.4 >sigma 
       1  90 THR  4  6 13  4 30.8 -0.3 .      
       1  91 LYS  7  6 16  5 31.3 -0.3 .      
       1  92 VAL  5  3 18  2 11.1 -1.5 >sigma 
       1  93 HIS  6  1 10  1 10.0 -1.5 >sigma 
       1  94 ASP  4  8 14  4 28.6 -0.5 .      
       1  95 GLN  7 22 36 15 41.7  0.3 .      
       1  96 GLU  5 19 27 15 55.6  1.0 >sigma 
       1  97 SER  4 15 27 10 37.0  0.0 .      
       1  98 LEU  7 17 37 11 29.7 -0.4 .      
       1  99 PHE  7 33 61 26 42.6  0.3 .      
       1 100 ALA  3 25 36 15 41.7  0.3 .      
       1 101 THR  4 16 27 10 37.0  0.0 .      
       1 102 ILE  6 31 73 21 28.8 -0.5 .      
       1 103 GLY  3 24 28 15 53.6  0.9 .      
       1 104 ILE  6 29 63 22 34.9 -0.1 .      
       1 105 CYS  4 23 26 12 46.2  0.5 .      
       1 106 ALA  3 20 35 14 40.0  0.2 .      
       1 107 LYS  7 10 32  6 18.8 -1.0 >sigma 
       1 108 ILE  6 33 56 21 37.5  0.0 .      
       1 109 THR  4 26 29 15 51.7  0.8 .      
       1 110 GLU  5 26 38 14 36.8 -0.0 .      
       1 111 HIS  6 20 25 10 40.0  0.2 .      
       1 112 TRP 10 27 45 15 33.3 -0.2 .      
       1 113 GLY  3 24 33 16 48.5  0.6 .      
       1 114 TYR  6 17 25 12 48.0  0.6 .      
       1 115 LYS  7 13 25  7 28.0 -0.5 .      
       1 116 LYS  7 13 18  6 33.3 -0.2 .      
       1 117 ILE  6 16 51 11 21.6 -0.9 .      
       1 118 SER  4  9 11  6 54.5  1.0 .      
       1 119 GLU  5  1  7  1 14.3 -1.3 >sigma 
       1 120 SER  4  2  7  2 28.6 -0.5 .      
       1 121 ARG  7  1  7  1 14.3 -1.3 >sigma 
       1 122 PHE  7  0  9  0  0.0 -2.1 >sigma 
       1 123 GLN  7  0  8  0  0.0 -2.1 >sigma 
       1 124 SER  4  0  7  0  0.0 -2.1 >sigma 
       1 125 LEU  7  0  7  0  0.0 -2.1 >sigma 
       1 126 GLY  3  1  7  1 14.3 -1.3 >sigma 
       1 127 ASN  6  1  6  1 16.7 -1.1 >sigma 
       1 128 ILE  6  0 16  0  0.0 -2.1 >sigma 
       1 129 THR  4  5 20  3 15.0 -1.2 >sigma 
       1 130 ASP  4  4  9  3 33.3 -0.2 .      
       1 131 LEU  7 13 40 10 25.0 -0.7 .      
       1 132 MET  6 18 56 14 25.0 -0.7 .      
       1 133 THR  4 21 23 14 60.9  1.3 >sigma 
       1 134 ASP  4 20 18 12 66.7  1.7 >sigma 
       1 135 ASP  4 21 16 10 62.5  1.4 >sigma 
       1 136 ASN  6 33 55 24 43.6  0.4 .      
       1 137 ILE  6 33 74 22 29.7 -0.4 .      
       1 138 ASN  6 34 32 15 46.9  0.6 .      
       1 139 ILE  6 29 46 20 43.5  0.4 .      
       1 140 LEU  7 36 72 29 40.3  0.2 .      
       1 141 ILE  6 35 68 24 35.3 -0.1 .      
       1 142 LEU  7 37 37 22 59.5  1.3 >sigma 
       1 143 PHE  7 34 57 19 33.3 -0.2 .      
       1 144 LEU  7 37 85 27 31.8 -0.3 .      
       1 145 GLU  5 32 44 18 40.9  0.2 .      
       1 146 LYS  7 20 22 12 54.5  1.0 .      
       1 147 LYS  7 17 39 11 28.2 -0.5 .      
       1 148 LEU  7 36 78 23 29.5 -0.4 .      
       1 149 ASN  6 13 26  6 23.1 -0.8 .      
    stop_

save_

