data_2n1i


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                 2649
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            918
    _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      53.5
    _NOE_completeness_stats.Constraint_unexpanded_count      4009
    _NOE_completeness_stats.Constraint_count                 5351
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  1808
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   0
    _NOE_completeness_stats.Constraint_intraresidue_count    824
    _NOE_completeness_stats.Constraint_surplus_count         535
    _NOE_completeness_stats.Constraint_observed_count        3992
    _NOE_completeness_stats.Constraint_expected_count        1637
    _NOE_completeness_stats.Constraint_matched_count         875
    _NOE_completeness_stats.Constraint_unmatched_count       3117
    _NOE_completeness_stats.Constraint_exp_nonobs_count      762
    _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     1277 723 471 65.1  1.0  >sigma       
       medium-range    858 241 106 44.0 -0.5  .            
       long-range     1857 673 298 44.3 -0.5  .            
       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    23   16    6    2    1    1    0    0    1    0 .     0 69.6 69.6 
       shell 2.00 2.50   209  152   33   46   39   14    7    1    4    1 .     7 72.7 72.4 
       shell 2.50 3.00   260  159    3   27   31   26   28   12    8    4 .    20 61.2 66.5 
       shell 3.00 3.50   436  232    0    4   20   33   41   40   30   19 .    45 53.2 60.2 
       shell 3.50 4.00   709  316    0    3    7   20   28   38   28   52 .   140 44.6 53.5 
       shell 4.00 4.50  1233  389    0    0    5    5   17   27   31   43 .   261 31.5 44.0 
       shell 4.50 5.00  1711  400    0    0    1    7    7   14   29   41 .   301 23.4 36.3 
       shell 5.00 5.50  1953  386    0    0    0    2    0    4   14   18 .   348 19.8 31.4 
       shell 5.50 6.00  2403  394    0    0    0    1    0    3    5   20 .   365 16.4 27.3 
       shell 6.00 6.50  2642  307    0    0    0    1    1    2    2    4 .   297 11.6 23.8 
       shell 6.50 7.00  2844  272    0    0    0    0    0    0    3    3 .   266  9.6 21.0 
       shell 7.00 7.50  3107  213    0    0    0    0    1    0    0    6 .   206  6.9 18.5 
       shell 7.50 8.00  3470  184    0    0    0    0    0    0    1    0 .   183  5.3 16.3 
       shell 8.00 8.50  3520  130    0    0    0    0    0    0    0    1 .   129  3.7 14.5 
       shell 8.50 9.00  3715  105    0    0    0    0    0    0    0    1 .   104  2.8 12.9 
       sums     .    . 28235 3655   42   82  104  110  130  141  156  213 . 2,672    .    . 
    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 GLY  3   0  2  0   0.0 -2.9 >sigma 
       1   2 SER  4   0  6  0   0.0 -2.9 >sigma 
       1   3 GLY  3   1  7  1  14.3 -2.1 >sigma 
       1   4 PHE  7   2  9  1  11.1 -2.3 >sigma 
       1   5 PRO  5   4  8  2  25.0 -1.6 >sigma 
       1   6 THR  4   8  6  4  66.7  0.6 .      
       1   7 SER  4   5  6  3  50.0 -0.2 .      
       1   8 GLU  5   7  4  2  50.0 -0.2 .      
       1   9 ASP  4   9  5  3  60.0  0.3 .      
       1  10 PHE  7   6  5  3  60.0  0.3 .      
       1  11 THR  4  11  7  3  42.9 -0.6 .      
       1  12 PRO  5   9 12  5  41.7 -0.7 .      
       1  13 LYS  7  10  8  5  62.5  0.4 .      
       1  14 GLU  5   8 10  4  40.0 -0.8 .      
       1  15 GLY  3   7  6  4  66.7  0.6 .      
       1  16 SER  4   8  7  2  28.6 -1.4 >sigma 
       1  17 PRO  5   5  6  2  33.3 -1.1 >sigma 
       1  18 TYR  6  12  8  5  62.5  0.4 .      
       1  19 GLU  5  18  6  5  83.3  1.5 >sigma 
       1  20 ALA  3  29 13  8  61.5  0.4 .      
       1  21 PRO  5  18 12  9  75.0  1.1 >sigma 
       1  22 VAL  5  11 15  6  40.0 -0.8 .      
       1  23 TYR  6  24 17  9  52.9 -0.1 .      
       1  24 ILE  6  20 26  5  19.2 -1.9 >sigma 
       1  25 PRO  5   9 14  3  21.4 -1.8 >sigma 
       1  26 GLU  5  21 24  7  29.2 -1.3 >sigma 
       1  27 ASP  4  19 11  6  54.5  0.0 .      
       1  28 ILE  6  33 33  8  24.2 -1.6 >sigma 
       1  29 PRO  5  27 11  6  54.5  0.0 .      
       1  30 ILE  6 114 34 16  47.1 -0.4 .      
       1  31 PRO  5  50 31 19  61.3  0.4 .      
       1  32 ALA  3  30 11  6  54.5  0.0 .      
       1  33 ASP  4  57 21 13  61.9  0.4 .      
       1  34 PHE  7 157 57 38  66.7  0.6 .      
       1  35 GLU  5  49 28 14  50.0 -0.2 .      
       1  36 LEU  7  89 39 19  48.7 -0.3 .      
       1  37 ARG  7  72 20 13  65.0  0.6 .      
       1  38 GLU  5  36  9  8  88.9  1.8 >sigma 
       1  39 SER  4  23 13  7  53.8 -0.0 .      
       1  40 SER  4   3  6  1  16.7 -2.0 >sigma 
       1  41 ILE  6  37 28  9  32.1 -1.2 >sigma 
       1  42 PRO  5  10 11  4  36.4 -1.0 .      
       1  43 GLY  3  15  9  7  77.8  1.2 >sigma 
       1  44 ALA  3  27 20  9  45.0 -0.5 .      
       1  45 GLY  3  41 13  9  69.2  0.8 .      
       1  46 LEU  7  58 22 14  63.6  0.5 .      
       1  47 GLY  3  36 17  7  41.2 -0.7 .      
       1  48 VAL  5 141 57 34  59.6  0.3 .      
       1  49 TRP 10 172 38 20  52.6 -0.1 .      
       1  50 ALA  3  76 24 17  70.8  0.9 .      
       1  51 LYS  7  79 31 14  45.2 -0.5 .      
       1  52 ARG  7  59 23 12  52.2 -0.1 .      
       1  53 LYS  7  50 25 12  48.0 -0.3 .      
       1  54 MET  6 126 49 28  57.1  0.1 .      
       1  55 GLU  5  53 15 10  66.7  0.6 .      
       1  56 ALA  3  57 15 10  66.7  0.6 .      
       1  57 GLY  3  54  7  6  85.7  1.7 >sigma 
       1  58 GLU  5  80 25 15  60.0  0.3 .      
       1  59 ARG  7 112 26 20  76.9  1.2 >sigma 
       1  60 LEU  7 162 68 42  61.8  0.4 .      
       1  61 GLY  3  49 18 10  55.6  0.1 .      
       1  62 PRO  5  55  7  4  57.1  0.1 .      
       1  63 CYS  4  73 27 15  55.6  0.1 .      
       1  64 VAL  5  29 26  7  26.9 -1.5 >sigma 
       1  65 VAL  5  14 10  4  40.0 -0.8 .      
       1  66 VAL  5   7 10  4  40.0 -0.8 .      
       1  67 PRO  5   7  7  2  28.6 -1.4 >sigma 
       1  68 ARG  7  17  7  4  57.1  0.1 .      
       1  69 ALA  3   8  8  4  50.0 -0.2 .      
       1  70 ALA  3   2  6  2  33.3 -1.1 >sigma 
       1  71 ALA  3   4  7  2  28.6 -1.4 >sigma 
       1  72 LYS  7  38 10  4  40.0 -0.8 .      
       1  73 GLU  5  20 10  6  60.0  0.3 .      
       1  74 THR  4  21  9  6  66.7  0.6 .      
       1  75 ASP  4  27  8  5  62.5  0.4 .      
       1  76 PHE  7  30  8  5  62.5  0.4 .      
       1  77 GLY  3  42  8  5  62.5  0.4 .      
       1  78 TRP 10 127 20 12  60.0  0.3 .      
       1  79 GLU  5  50 11  8  72.7  1.0 .      
       1  80 GLN  7  36 14  7  50.0 -0.2 .      
       1  81 ILE  6  59 20  9  45.0 -0.5 .      
       1  82 LEU  7  19 13  5  38.5 -0.9 .      
       1  83 THR  4  17  7  4  57.1  0.1 .      
       1  84 ASP  4  19  6  5  83.3  1.5 >sigma 
       1  85 VAL  5  13  5  3  60.0  0.3 .      
       1  86 GLU  5  14  9  6  66.7  0.6 .      
       1  87 VAL  5  10  9  8  88.9  1.8 >sigma 
       1  88 SER  4  11 11  5  45.5 -0.5 .      
       1  89 PRO  5   5  6  1  16.7 -2.0 >sigma 
       1  90 GLN  7  35  5  3  60.0  0.3 .      
       1  91 GLU  5  15  9  6  66.7  0.6 .      
       1  92 GLY  3  13 10  8  80.0  1.4 >sigma 
       1  93 CYS  4  30  6  4  66.7  0.6 .      
       1  94 ILE  6  25 11  6  54.5  0.0 .      
       1  95 THR  4   7  9  3  33.3 -1.1 >sigma 
       1  96 LYS  7  19  9  4  44.4 -0.5 .      
       1  97 ILE  6  18 15  8  53.3 -0.1 .      
       1  98 SER  4  17  6  5  83.3  1.5 >sigma 
       1  99 GLU  5  24  7  5  71.4  0.9 .      
       1 100 ASP  4  18  4  4 100.0  2.4 >sigma 
       1 101 LEU  7  43 11  8  72.7  1.0 .      
       1 102 GLY  3  16  5  4  80.0  1.4 >sigma 
       1 103 SER  4  19  8  5  62.5  0.4 .      
       1 104 GLU  5  22 17  8  47.1 -0.4 .      
       1 105 LYS  7  31 19  7  36.8 -0.9 .      
       1 106 PHE  7  35 14  6  42.9 -0.6 .      
       1 107 CYS  4  16  6  3  50.0 -0.2 .      
       1 108 VAL  5  12  8  4  50.0 -0.2 .      
       1 109 ASP  4  11  7  4  57.1  0.1 .      
       1 110 ALA  3  22 11  4  36.4 -1.0 .      
       1 111 ASN  6  52 12  9  75.0  1.1 >sigma 
       1 112 GLN  7  39 12  6  50.0 -0.2 .      
       1 113 ALA  3  11  8  5  62.5  0.4 .      
       1 114 GLY  3  18  6  3  50.0 -0.2 .      
       1 115 ALA  3  15 10  6  60.0  0.3 .      
       1 116 GLY  3  28 18 13  72.2  0.9 .      
       1 117 SER  4  38 17  7  41.2 -0.7 .      
       1 118 TRP 10 172 78 43  55.1  0.0 .      
       1 119 LEU  7 128 60 38  63.3  0.5 .      
       1 120 LYS  7  65 23 17  73.9  1.0 >sigma 
       1 121 TYR  6 117 49 29  59.2  0.2 .      
       1 122 ILE  6 167 63 34  54.0 -0.0 .      
       1 123 ARG  7  38 18  7  38.9 -0.8 .      
       1 124 VAL  5  59 32 11  34.4 -1.1 >sigma 
       1 125 ALA  3  64 33 19  57.6  0.2 .      
       1 126 CYS  4  44 12  8  66.7  0.6 .      
       1 127 SER  4  34 16  7  43.8 -0.6 .      
       1 128 CYS  4  40 11  3  27.3 -1.4 >sigma 
       1 129 ASP  4  16 11  6  54.5  0.0 .      
       1 130 ASP  4  54 20 13  65.0  0.6 .      
       1 131 GLN  7 132 20 15  75.0  1.1 >sigma 
       1 132 ASN  6 108 46 26  56.5  0.1 .      
       1 133 LEU  7  90 67 22  32.8 -1.2 >sigma 
       1 134 THR  4  82 24 15  62.5  0.4 .      
       1 135 MET  6 104 34 15  44.1 -0.6 .      
       1 136 CYS  4  66 19 12  63.2  0.5 .      
       1 137 GLN  7  97 22 17  77.3  1.2 >sigma 
       1 138 ILE  6 101 26 23  88.5  1.8 >sigma 
       1 139 SER  4  21 10  8  80.0  1.4 >sigma 
       1 140 GLU  5  30 10  8  80.0  1.4 >sigma 
       1 141 GLN  7 115 24 15  62.5  0.4 .      
       1 142 ILE  6 138 39 22  56.4  0.1 .      
       1 143 TYR  6 135 33 28  84.8  1.6 >sigma 
       1 144 TYR  6 135 62 34  54.8  0.0 .      
       1 145 LYS  7 111 34 20  58.8  0.2 .      
       1 146 VAL  5 112 45 20  44.4 -0.5 .      
       1 147 ILE  6 124 43 22  51.2 -0.2 .      
       1 148 LYS  7 105 36 22  61.1  0.4 .      
       1 149 ASP  4  65 17 13  76.5  1.2 >sigma 
       1 150 ILE  6 104 54 25  46.3 -0.4 .      
       1 151 GLU  5  66 16 10  62.5  0.4 .      
       1 152 PRO  5  49 24 12  50.0 -0.2 .      
       1 153 GLY  3  34 11  8  72.7  1.0 .      
       1 154 GLU  5  91 22 14  63.6  0.5 .      
       1 155 GLU  5  89 31 14  45.2 -0.5 .      
       1 156 LEU  7  97 51 22  43.1 -0.6 .      
       1 157 LEU  7 152 77 28  36.4 -1.0 .      
       1 158 VAL  5  66 44 18  40.9 -0.7 .      
       1 159 HIS  6 108 23  9  39.1 -0.8 .      
       1 160 VAL  5  35 14  5  35.7 -1.0 .      
       1 161 LYS  7  25  9  5  55.6  0.1 .      
       1 162 GLU  5  20  9  6  66.7  0.6 .      
       1 163 GLY  3  17 16  7  43.8 -0.6 .      
       1 164 VAL  5  33 19 10  52.6 -0.1 .      
       1 165 TYR  6  34 16  9  56.3  0.1 .      
       1 166 PRO  5  24 19 11  57.9  0.2 .      
       1 167 LEU  7  21 21  8  38.1 -0.9 .      
       1 168 GLY  3  12  7  5  71.4  0.9 .      
       1 169 THR  4  19  6  5  83.3  1.5 >sigma 
       1 170 VAL  5  15 11  3  27.3 -1.4 >sigma 
       1 171 PRO  5   4  9  1  11.1 -2.3 >sigma 
       1 172 PRO  5   8  6  2  33.3 -1.1 >sigma 
       1 173 GLY  3   9  6  5  83.3  1.5 >sigma 
       1 174 LEU  7  18  9  8  88.9  1.8 >sigma 
       1 175 ASP  4  16  7  7 100.0  2.4 >sigma 
       1 176 GLU  5  11  7  7 100.0  2.4 >sigma 
    stop_

save_

