data_2l81


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    176
    _NOE_completeness_stats.Total_atom_count                 2830
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            993
    _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      63.3
    _NOE_completeness_stats.Constraint_unexpanded_count      4103
    _NOE_completeness_stats.Constraint_count                 4103
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2735
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   98
    _NOE_completeness_stats.Constraint_intraresidue_count    939
    _NOE_completeness_stats.Constraint_surplus_count         273
    _NOE_completeness_stats.Constraint_observed_count        2793
    _NOE_completeness_stats.Constraint_expected_count        2521
    _NOE_completeness_stats.Constraint_matched_count         1596
    _NOE_completeness_stats.Constraint_unmatched_count       1197
    _NOE_completeness_stats.Constraint_exp_nonobs_count      925
    _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      823 899 517 57.5 -0.8  .            
       medium-range   1077 737 523 71.0  0.9  .            
       long-range      893 885 556 62.8 -0.1  .            
       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    24   24    0    0    8    8    6    1    1    0 .   0 100.0 100.0 
       shell 2.00 2.50   225  191    0    3   24   64   61   22   12    3 .   2  84.9  86.3 
       shell 2.50 3.00   545  455    0    2   22  161  162   70   26   10 .   2  83.5  84.4 
       shell 3.00 3.50   642  421    0    0    7   51  128  137   66   20 .  12  65.6  76.0 
       shell 3.50 4.00  1085  505    0    0    0   16  135  195  111   33 .  15  46.5  63.3 
       shell 4.00 4.50  1616  587    0    0    0    1   43  229  184   90 .  40  36.3  52.8 
       shell 4.50 5.00  2271  387    0    0    0    0    0   36  165  121 .  65  17.0  40.1 
       shell 5.00 5.50  2808  160    0    0    0    0    0    2   16   70 .  72   5.7  29.6 
       shell 5.50 6.00  3381   48    0    0    0    0    0    0    0    9 .  39   1.4  22.1 
       shell 6.00 6.50  3534   12    0    0    0    0    0    0    0    0 .  12   0.3  17.3 
       shell 6.50 7.00  4027    3    0    0    0    0    0    0    0    0 .   3   0.1  13.9 
       shell 7.00 7.50  4338    0    0    0    0    0    0    0    0    0 .   0   0.0  11.4 
       shell 7.50 8.00  4889    0    0    0    0    0    0    0    0    0 .   0   0.0   9.5 
       shell 8.00 8.50  5193    0    0    0    0    0    0    0    0    0 .   0   0.0   8.1 
       shell 8.50 9.00  5335    0    0    0    0    0    0    0    0    0 .   0   0.0   7.0 
       sums     .    . 39913 2793    0    5   61  301  535  692  581  356 . 262     .     . 
    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  4  0  0.0 -2.3 >sigma 
       1   2 GLY  3  0  7  0  0.0 -2.3 >sigma 
       1   3 HIS  6  0  7  0  0.0 -2.3 >sigma 
       1   4 HIS  6  0  7  0  0.0 -2.3 >sigma 
       1   5 HIS  6  0  6  0  0.0 -2.3 >sigma 
       1   6 HIS  6  0  6  0  0.0 -2.3 >sigma 
       1   7 HIS  6  0  6  0  0.0 -2.3 >sigma 
       1   8 HIS  6  0  6  0  0.0 -2.3 >sigma 
       1   9 SER  4  0  6  0  0.0 -2.3 >sigma 
       1  10 HIS  6  0  7  0  0.0 -2.3 >sigma 
       1  11 MET  6  1  9  1 11.1 -1.9 >sigma 
       1  12 ASP  4  8 11  4 36.4 -0.8 .      
       1  13 LYS  7 10  9  7 77.8  0.9 .      
       1  14 ARG  7 28 30 16 53.3 -0.1 .      
       1  15 LEU  7 61 46 33 71.7  0.6 .      
       1  16 PHE  7 17 19 10 52.6 -0.2 .      
       1  17 LEU  7 53 41 32 78.0  0.9 .      
       1  18 ASP  4 25 18 15 83.3  1.1 >sigma 
       1  19 PRO  5 39 40 23 57.5  0.0 .      
       1  20 ASP  4 23 14 11 78.6  0.9 .      
       1  21 THR  4 35 29 21 72.4  0.7 .      
       1  22 ALA  3 55 36 28 77.8  0.9 .      
       1  23 ILE  6 52 34 25 73.5  0.7 .      
       1  24 GLU  5 34 23 17 73.9  0.7 .      
       1  25 ARG  7 43 42 27 64.3  0.3 .      
       1  26 LEU  7 77 62 44 71.0  0.6 .      
       1  27 GLN  7 44 32 24 75.0  0.8 .      
       1  28 ARG  7 26 20 13 65.0  0.3 .      
       1  29 LEU  7 47 41 25 61.0  0.2 .      
       1  30 GLN  7 51 50 35 70.0  0.6 .      
       1  31 GLN  7 19 21 11 52.4 -0.2 .      
       1  32 ALA  3 27 20 14 70.0  0.6 .      
       1  33 LEU  7 73 63 41 65.1  0.4 .      
       1  34 GLU  5 28 29 16 55.2 -0.1 .      
       1  35 MET  6 22 21 14 66.7  0.4 .      
       1  36 GLY  3 31 25 15 60.0  0.1 .      
       1  37 VAL  5 62 54 40 74.1  0.7 .      
       1  38 SER  4 22 17 14 82.4  1.1 >sigma 
       1  39 SER  4 22 18 10 55.6 -0.0 .      
       1  40 LEU  7 60 62 37 59.7  0.1 .      
       1  41 MET  6 50 43 31 72.1  0.6 .      
       1  42 ALA  3 22 11  9 81.8  1.0 >sigma 
       1  43 LEU  7 44 48 27 56.3 -0.0 .      
       1  44 VAL  5 25 32 16 50.0 -0.3 .      
       1  45 THR  4  4 10  3 30.0 -1.1 >sigma 
       1  46 THR  4  0  8  0  0.0 -2.3 >sigma 
       1  47 ASP  4  0  6  0  0.0 -2.3 >sigma 
       1  48 TRP 10 10 26  8 30.8 -1.1 >sigma 
       1  49 ARG  7  0  8  0  0.0 -2.3 >sigma 
       1  50 CYS  4  0 15  0  0.0 -2.3 >sigma 
       1  51 TYR  6 31 27 18 66.7  0.4 .      
       1  52 GLY  3  8 12  7 58.3  0.1 .      
       1  53 TYR  6 11 21  8 38.1 -0.8 .      
       1  54 MET  6 35 41 21 51.2 -0.2 .      
       1  55 GLU  5 35 34 21 61.8  0.2 .      
       1  56 ARG  7 20 13  9 69.2  0.5 .      
       1  57 HIS  6 15 18 11 61.1  0.2 .      
       1  58 ILE  6 65 49 33 67.3  0.4 .      
       1  59 ASN  6 29 20 15 75.0  0.8 .      
       1  60 GLU  5 31 24 16 66.7  0.4 .      
       1  61 ILE  6 56 66 30 45.5 -0.5 .      
       1  62 ARG  7 30 32 16 50.0 -0.3 .      
       1  63 THR  4 22 21 13 61.9  0.2 .      
       1  64 ALA  3 44 31 25 80.6  1.0 .      
       1  65 VAL  5 52 52 36 69.2  0.5 .      
       1  66 ASP  4 23 18 14 77.8  0.9 .      
       1  67 LYS  7 47 42 32 76.2  0.8 .      
       1  68 VAL  5 59 56 33 58.9  0.1 .      
       1  69 GLU  5 34 30 17 56.7  0.0 .      
       1  70 LEU  7 50 34 28 82.4  1.1 >sigma 
       1  71 PHE  7 58 52 38 73.1  0.7 .      
       1  72 LEU  7 60 53 31 58.5  0.1 .      
       1  73 LYS  7 35 29 20 69.0  0.5 .      
       1  74 GLU  5 32 27 21 77.8  0.9 .      
       1  75 TYR  6 68 62 46 74.2  0.7 .      
       1  76 LEU  7 79 63 44 69.8  0.5 .      
       1  77 HIS  6 25 13 10 76.9  0.8 .      
       1  78 PHE  7 69 57 41 71.9  0.6 .      
       1  79 VAL  5 72 56 36 64.3  0.3 .      
       1  80 LYS  7 46 40 23 57.5  0.0 .      
       1  81 GLY  3 27 22 12 54.5 -0.1 .      
       1  82 ALA  3 49 35 27 77.1  0.8 .      
       1  83 VAL  5 61 48 32 66.7  0.4 .      
       1  84 ALA  3 28 22 14 63.6  0.3 .      
       1  85 ASN  6 38 28 18 64.3  0.3 .      
       1  86 ALA  3 50 34 28 82.4  1.1 >sigma 
       1  87 ALA  3 35 19 15 78.9  0.9 .      
       1  88 CYS  4 13 10  7 70.0  0.6 .      
       1  89 LEU  7 41 36 22 61.1  0.2 .      
       1  90 PRO  5  9 11  6 54.5 -0.1 .      
       1  91 GLU  5 19 21 12 57.1  0.0 .      
       1  92 LEU  7 15 25  6 24.0 -1.3 >sigma 
       1  93 ILE  6 33 29 17 58.6  0.1 .      
       1  94 LEU  7 58 49 36 73.5  0.7 .      
       1  95 HIS  6 40 38 21 55.3 -0.1 .      
       1  96 ASN  6 37 19 14 73.7  0.7 .      
       1  97 LYS  7 32 24 18 75.0  0.8 .      
       1  98 MET  6 67 50 35 70.0  0.6 .      
       1  99 LYS  7 44 35 23 65.7  0.4 .      
       1 100 ARG  7 30 21 14 66.7  0.4 .      
       1 101 GLU  5 21 28 13 46.4 -0.4 .      
       1 102 LEU  7 67 69 46 66.7  0.4 .      
       1 103 GLN  7 38 29 19 65.5  0.4 .      
       1 104 ARG  7 25 16 13 81.3  1.0 >sigma 
       1 105 VAL  5 62 48 32 66.7  0.4 .      
       1 106 GLU  5 43 37 25 67.6  0.5 .      
       1 107 ASP  4 21 17 12 70.6  0.6 .      
       1 108 SER  4 31 18 14 77.8  0.9 .      
       1 109 HIS  6 38 27 19 70.4  0.6 .      
       1 110 GLN  7 28 22 15 68.2  0.5 .      
       1 111 ILE  6 52 40 27 67.5  0.5 .      
       1 112 LEU  7 67 60 41 68.3  0.5 .      
       1 113 SER  4 23 17 11 64.7  0.3 .      
       1 114 GLN  7 26 18 13 72.2  0.6 .      
       1 115 THR  4 38 40 24 60.0  0.1 .      
       1 116 SER  4 27 25 16 64.0  0.3 .      
       1 117 HIS  6 19 17 13 76.5  0.8 .      
       1 118 ASP  4 21 16 12 75.0  0.8 .      
       1 119 LEU  7 58 51 34 66.7  0.4 .      
       1 120 ASN  6 26 23 18 78.3  0.9 .      
       1 121 GLU  5 23 18 14 77.8  0.9 .      
       1 122 CYS  4 13 17 11 64.7  0.3 .      
       1 123 SER  4  8 11  5 45.5 -0.5 .      
       1 124 TRP 10 62 60 40 66.7  0.4 .      
       1 125 SER  4 11 18  6 33.3 -1.0 .      
       1 126 LEU  7 57 51 38 74.5  0.7 .      
       1 127 ASN  6 12 18  8 44.4 -0.5 .      
       1 128 ILE  6 29 29 18 62.1  0.2 .      
       1 129 LEU  7 57 57 39 68.4  0.5 .      
       1 130 ALA  3 31 28 19 67.9  0.5 .      
       1 131 ILE  6 16 21 12 57.1  0.0 .      
       1 132 ASN  6  3 10  1 10.0 -1.9 >sigma 
       1 133 LYS  7  4  9  3 33.3 -1.0 .      
       1 134 PRO  5  4  8  3 37.5 -0.8 .      
       1 135 GLN  7  0  7  0  0.0 -2.3 >sigma 
       1 136 ASN  6  0  8  0  0.0 -2.3 >sigma 
       1 137 LYS  7  0  9  0  0.0 -2.3 >sigma 
       1 138 CYS  4  0  7  0  0.0 -2.3 >sigma 
       1 139 ASP  4  2  7  1 14.3 -1.7 >sigma 
       1 140 ASP  4  8 19  4 21.1 -1.5 >sigma 
       1 141 LEU  7 48 55 35 63.6  0.3 .      
       1 142 ASP  4 19 16  9 56.3 -0.0 .      
       1 143 ARG  7 30 32 18 56.3 -0.0 .      
       1 144 PHE  7 68 71 44 62.0  0.2 .      
       1 145 VAL  5 55 46 36 78.3  0.9 .      
       1 146 MET  6 44 21 14 66.7  0.4 .      
       1 147 VAL  5 61 42 32 76.2  0.8 .      
       1 148 ALA  3 41 37 29 78.4  0.9 .      
       1 149 LYS  7 37 37 22 59.5  0.1 .      
       1 150 THR  4 32 22 16 72.7  0.7 .      
       1 151 VAL  5 49 46 25 54.3 -0.1 .      
       1 152 PRO  5 37 45 27 60.0  0.1 .      
       1 153 ASP  4 20 16 13 81.3  1.0 >sigma 
       1 154 ASP  4 22 17 14 82.4  1.1 >sigma 
       1 155 ALA  3 35 28 21 75.0  0.8 .      
       1 156 LYS  7 35 32 23 71.9  0.6 .      
       1 157 GLN  7 26 25 16 64.0  0.3 .      
       1 158 LEU  7 55 68 35 51.5 -0.2 .      
       1 159 THR  4 53 36 30 83.3  1.1 >sigma 
       1 160 THR  4 27 20 16 80.0  1.0 .      
       1 161 THR  4 29 30 17 56.7  0.0 .      
       1 162 ILE  6 63 55 36 65.5  0.4 .      
       1 163 ASN  6 56 40 28 70.0  0.6 .      
       1 164 THR  4 22 19 12 63.2  0.3 .      
       1 165 ASN  6 46 35 22 62.9  0.3 .      
       1 166 ALA  3 51 35 28 80.0  1.0 .      
       1 167 GLU  5 25 18 12 66.7  0.4 .      
       1 168 ALA  3 26 21 14 66.7  0.4 .      
       1 169 LEU  7 62 58 33 56.9  0.0 .      
       1 170 PHE  7 67 53 38 71.7  0.6 .      
       1 171 ARG  7 21 20 12 60.0  0.1 .      
       1 172 PRO  5 15 19  9 47.4 -0.4 .      
       1 173 GLY  3 15 11  8 72.7  0.7 .      
       1 174 PRO  5  6  4  2 50.0 -0.3 .      
       1 175 GLY  3  0  5  0  0.0 -2.3 >sigma 
       1 176 SER  4  0  3  0  0.0 -2.3 >sigma 
    stop_

save_

