data_2mbs


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    190
    _NOE_completeness_stats.Total_atom_count                 2955
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            1029
    _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      51.5
    _NOE_completeness_stats.Constraint_unexpanded_count      3380
    _NOE_completeness_stats.Constraint_count                 3380
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2810
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   0
    _NOE_completeness_stats.Constraint_intraresidue_count    633
    _NOE_completeness_stats.Constraint_surplus_count         54
    _NOE_completeness_stats.Constraint_observed_count        2693
    _NOE_completeness_stats.Constraint_expected_count        2766
    _NOE_completeness_stats.Constraint_matched_count         1425
    _NOE_completeness_stats.Constraint_unmatched_count       1268
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1341
    _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     969  921 524 56.9  0.5  .            
       medium-range   868  734 419 57.1  0.5  .            
       long-range     856 1111 482 43.4 -1.0  >sigma       
       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    13   12    0    2    6    0    3    1    0    0 . 0 92.3 92.3 
       shell 2.00 2.50   305  208    0   21   91   48   33    9    3    3 . 0 68.2 69.2 
       shell 2.50 3.00   527  346    0    9  124  109   58   35    7    4 . 0 65.7 67.0 
       shell 3.00 3.50   721  394    0    0   55  115  108   62   33   21 . 0 54.6 61.3 
       shell 3.50 4.00  1200  465    0    0   10   79  159  108   76   33 . 0 38.8 51.5 
       shell 4.00 4.50  1834  558    0    1    0    9  101  191  145  111 . 0 30.4 43.1 
       shell 4.50 5.00  2531  404    0    0    2    3   14   95  156  134 . 0 16.0 33.5 
       shell 5.00 5.50  3123  229    0    0    0    1    1   17   77  133 . 0  7.3 25.5 
       shell 5.50 6.00  3469   59    0    0    1    0    2    2   10   44 . 0  1.7 19.5 
       shell 6.00 6.50  3769   11    0    0    0    0    1    2    2    6 . 0  0.3 15.4 
       shell 6.50 7.00  4315    3    0    0    1    0    1    0    1    0 . 0  0.1 12.3 
       shell 7.00 7.50  4648    2    0    0    0    0    1    0    0    1 . 0  0.0 10.2 
       shell 7.50 8.00  5269    1    0    0    0    0    0    0    0    1 . 0  0.0  8.5 
       shell 8.00 8.50  5674    1    0    0    0    0    1    0    0    0 . 0  0.0  7.2 
       shell 8.50 9.00  6062    0    0    0    0    0    0    0    0    0 . 0  0.0  6.2 
       sums     .    . 43460 2693    0   33  290  364  483  522  510  491 . 0    .    . 
    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 SER  4  0  3  0  0.0 -2.8 >sigma 
       1   2 ASN  6  4  8  3 37.5 -0.8 .      
       1   3 ALA  3 10 10  6 60.0  0.5 .      
       1   4 GLN  7 11 13  8 61.5  0.6 .      
       1   5 ILE  6 54 59 27 45.8 -0.3 .      
       1   6 THR  4 30 21 17 81.0  1.6 >sigma 
       1   7 ASP  4 23 12 11 91.7  2.2 >sigma 
       1   8 GLY  3 16 13 10 76.9  1.4 >sigma 
       1   9 LYS  7 32 29 17 58.6  0.4 .      
       1  10 GLN  7 31 43 18 41.9 -0.5 .      
       1  11 TYR  6 84 61 45 73.8  1.2 >sigma 
       1  12 ILE  6 46 36 29 80.6  1.6 >sigma 
       1  13 THR  4 32 19 14 73.7  1.2 >sigma 
       1  14 LEU  7 28 35 15 42.9 -0.5 .      
       1  15 ASP  4 14 11  8 72.7  1.2 >sigma 
       1  16 LYS  7 18 12  8 66.7  0.9 .      
       1  17 PRO  5 25 25 10 40.0 -0.6 .      
       1  18 ILE  6  9  6  1 16.7 -1.9 >sigma 
       1  19 ALA  3  6  7  1 14.3 -2.0 >sigma 
       1  20 GLY  3  2  6  0  0.0 -2.8 >sigma 
       1  21 GLU  5  0  7  0  0.0 -2.8 >sigma 
       1  22 PRO  5  8 14  5 35.7 -0.9 .      
       1  23 GLN  7  0  9  0  0.0 -2.8 >sigma 
       1  24 VAL  5  0 17  0  0.0 -2.8 >sigma 
       1  25 LEU  7 30 43 17 39.5 -0.6 .      
       1  26 GLU  5 23 30 12 40.0 -0.6 .      
       1  27 PHE  7 37 48 17 35.4 -0.9 .      
       1  28 PHE  7 30 41 13 31.7 -1.1 >sigma 
       1  29 SER  4 31 28 18 64.3  0.7 .      
       1  30 PHE  7 24 36 13 36.1 -0.8 .      
       1  31 TYR  6 52 42 27 64.3  0.7 .      
       1  32 CYS  4 21 24 11 45.8 -0.3 .      
       1  33 PRO  5 14 12  5 41.7 -0.5 .      
       1  34 HIS  6 16 19 10 52.6  0.1 .      
       1  35 CYS  4 25 30 17 56.7  0.3 .      
       1  36 TYR  6 60 56 35 62.5  0.6 .      
       1  37 GLN  7 45 48 22 45.8 -0.3 .      
       1  38 PHE  7 42 53 24 45.3 -0.3 .      
       1  39 GLU  5 25 21 12 57.1  0.3 .      
       1  40 GLU  5 35 29 19 65.5  0.8 .      
       1  41 VAL  5 31 33 20 60.6  0.5 .      
       1  42 LEU  7 55 56 33 58.9  0.4 .      
       1  43 HIS  6 24 19 12 63.2  0.7 .      
       1  44 VAL  5 61 51 32 62.7  0.6 .      
       1  45 SER  4 20 18 11 61.1  0.5 .      
       1  46 ASP  4 14 16  9 56.3  0.3 .      
       1  47 ASN  6 38 27 21 77.8  1.5 >sigma 
       1  48 VAL  5 46 50 24 48.0 -0.2 .      
       1  49 ARG  7 28 30 18 60.0  0.5 .      
       1  50 GLN  7 21 14 10 71.4  1.1 >sigma 
       1  51 LYS  7 25 19 14 73.7  1.2 >sigma 
       1  52 LEU  7 34 47 21 44.7 -0.4 .      
       1  53 PRO  5 20 32 14 43.8 -0.4 .      
       1  54 GLU  5 12  7  5 71.4  1.1 >sigma 
       1  55 GLY  3  7 10  3 30.0 -1.2 >sigma 
       1  56 THR  4 17 30 11 36.7 -0.8 .      
       1  57 LYS  7 11 10  7 70.0  1.0 >sigma 
       1  58 MET  6 27 20 11 55.0  0.2 .      
       1  59 THR  4 22 16 11 68.8  1.0 .      
       1  60 LYS  7 21 29  9 31.0 -1.1 >sigma 
       1  61 TYR  6 54 46 29 63.0  0.7 .      
       1  62 HIS  6 37 23 20 87.0  2.0 >sigma 
       1  63 VAL  5 27 38 16 42.1 -0.5 .      
       1  64 GLU  5 13 19  5 26.3 -1.4 >sigma 
       1  65 PHE  7 14 16  7 43.8 -0.4 .      
       1  66 LEU  7 26 38 15 39.5 -0.7 .      
       1  67 GLY  3 19 12  8 66.7  0.9 .      
       1  68 PRO  5 18 14  8 57.1  0.3 .      
       1  69 LEU  7 41 44 19 43.2 -0.4 .      
       1  70 GLY  3 21 16  8 50.0 -0.1 .      
       1  71 LYS  7 14 20  5 25.0 -1.5 >sigma 
       1  72 ASP  4 28 27 13 48.1 -0.2 .      
       1  73 LEU  7 36 46 19 41.3 -0.5 .      
       1  74 THR  4 27 29 15 51.7  0.0 .      
       1  75 GLN  7 42 33 23 69.7  1.0 >sigma 
       1  76 ALA  3 32 30 19 63.3  0.7 .      
       1  77 TRP 10 65 57 38 66.7  0.9 .      
       1  78 ALA  3 34 38 23 60.5  0.5 .      
       1  79 VAL  5 51 51 22 43.1 -0.4 .      
       1  80 ALA  3 35 38 21 55.3  0.2 .      
       1  81 ILE  6 36 42 23 54.8  0.2 .      
       1  82 ALA  3 25 26 14 53.8  0.1 .      
       1  83 LEU  7 21 30  9 30.0 -1.2 >sigma 
       1  84 GLY  3 22 12  9 75.0  1.3 >sigma 
       1  85 VAL  5 48 52 27 51.9  0.0 .      
       1  86 GLU  5 39 31 25 80.6  1.6 >sigma 
       1  87 ASP  4 16 12  5 41.7 -0.5 .      
       1  88 LYS  7 27 35 21 60.0  0.5 .      
       1  89 ILE  6 65 56 29 51.8  0.0 .      
       1  90 THR  4 28 28 14 50.0 -0.1 .      
       1  91 ALA  3 20 15  9 60.0  0.5 .      
       1  92 PRO  5 26 25 15 60.0  0.5 .      
       1  93 MET  6 36 51 24 47.1 -0.2 .      
       1  94 PHE  7 53 60 33 55.0  0.2 .      
       1  95 GLU  5 36 33 21 63.6  0.7 .      
       1  96 ALA  3 32 25 14 56.0  0.3 .      
       1  97 VAL  5 52 48 33 68.8  1.0 .      
       1  98 GLN  7 37 44 24 54.5  0.2 .      
       1  99 LYS  7 30 32 21 65.6  0.8 .      
       1 100 THR  4 25 21 15 71.4  1.1 >sigma 
       1 101 GLN  7 26 16 11 68.8  1.0 .      
       1 102 THR  4 23 17 10 58.8  0.4 .      
       1 103 VAL  5 41 44 24 54.5  0.2 .      
       1 104 GLN  7 23 13 10 76.9  1.4 >sigma 
       1 105 SER  4 27 21 16 76.2  1.4 >sigma 
       1 106 VAL  5 27 36 17 47.2 -0.2 .      
       1 107 ALA  3 25 19  9 47.4 -0.2 .      
       1 108 ASP  4 37 26 21 80.8  1.6 >sigma 
       1 109 ILE  6 41 60 23 38.3 -0.7 .      
       1 110 ARG  7 29 30 13 43.3 -0.4 .      
       1 111 LYS  7 24 22 15 68.2  0.9 .      
       1 112 VAL  5 42 46 25 54.3  0.2 .      
       1 113 PHE  7 36 66 26 39.4 -0.7 .      
       1 114 VAL  5 38 27 19 70.4  1.1 >sigma 
       1 115 ASP  4 29 17 13 76.5  1.4 >sigma 
       1 116 ALA  3 32 21 14 66.7  0.9 .      
       1 117 GLY  3 13 10  6 60.0  0.5 .      
       1 118 VAL  5 35 43 21 48.8 -0.1 .      
       1 119 LYS  7 26 28 15 53.6  0.1 .      
       1 120 GLY  3 25 14 10 71.4  1.1 >sigma 
       1 121 GLU  5 24 21 11 52.4  0.1 .      
       1 122 ASP  4 32 29 14 48.3 -0.2 .      
       1 123 TYR  6 30 48 15 31.3 -1.1 >sigma 
       1 124 ASP  4 21 17  9 52.9  0.1 .      
       1 125 ALA  3 20 15  7 46.7 -0.3 .      
       1 126 ALA  3 30 26 15 57.7  0.4 .      
       1 127 TRP 10 72 57 40 70.2  1.0 >sigma 
       1 128 ASN  6 25 16  8 50.0 -0.1 .      
       1 129 SER  4 22 18 10 55.6  0.2 .      
       1 130 PHE  7 18 21 10 47.6 -0.2 .      
       1 131 VAL  5 23 30 14 46.7 -0.3 .      
       1 132 VAL  5 55 51 30 58.8  0.4 .      
       1 133 LYS  7 34 22 13 59.1  0.4 .      
       1 134 SER  4 20 15  6 40.0 -0.6 .      
       1 135 LEU  7 33 45 15 33.3 -1.0 .      
       1 136 VAL  5 48 40 25 62.5  0.6 .      
       1 137 ALA  3 24 19 13 68.4  1.0 .      
       1 138 GLN  7 21 19  9 47.4 -0.2 .      
       1 139 GLN  7 29 35 18 51.4  0.0 .      
       1 140 GLU  5 22 19 11 57.9  0.4 .      
       1 141 LYS  7 11 16  5 31.3 -1.1 >sigma 
       1 142 ALA  3 22 22 10 45.5 -0.3 .      
       1 143 ALA  3 16 22  8 36.4 -0.8 .      
       1 144 ALA  3  1 12  1  8.3 -2.4 >sigma 
       1 145 ASP  4 11 19  3 15.8 -2.0 >sigma 
       1 146 LEU  7  8 11  0  0.0 -2.8 >sigma 
       1 147 GLN  7 18 23  5 21.7 -1.6 >sigma 
       1 148 LEU  7 32 47 19 40.4 -0.6 .      
       1 149 GLN  7 17 15  7 46.7 -0.3 .      
       1 150 GLY  3 14 11  7 63.6  0.7 .      
       1 151 VAL  5 28 40 15 37.5 -0.8 .      
       1 152 PRO  5 26 33 17 51.5  0.0 .      
       1 153 ALA  3 29 24 16 66.7  0.9 .      
       1 154 MET  6 34 37 13 35.1 -0.9 .      
       1 155 TYR  6 36 41 15 36.6 -0.8 .      
       1 156 VAL  5 22 51 16 31.4 -1.1 >sigma 
       1 157 ASN  6  7 19  5 26.3 -1.4 >sigma 
       1 158 GLY  3  8  9  2 22.2 -1.6 >sigma 
       1 159 LYS  7 28 40 13 32.5 -1.0 >sigma 
       1 160 TYR  6 49 53 28 52.8  0.1 .      
       1 161 GLN  7 27 29 13 44.8 -0.4 .      
       1 162 LEU  7 68 58 28 48.3 -0.2 .      
       1 163 ASN  6 59 32 28 87.5  2.0 >sigma 
       1 164 PRO  5 26 38 15 39.5 -0.7 .      
       1 165 GLN  7 16 15  9 60.0  0.5 .      
       1 166 GLY  3 16 16  8 50.0 -0.1 .      
       1 167 MET  6 30 43 18 41.9 -0.5 .      
       1 168 ASP  4 22 19 12 63.2  0.7 .      
       1 169 THR  4 26 20 12 60.0  0.5 .      
       1 170 SER  4 16 10  6 60.0  0.5 .      
       1 171 ASN  6 29 30 18 60.0  0.5 .      
       1 172 MET  6 33 35 23 65.7  0.8 .      
       1 173 ASP  4 24 17 14 82.4  1.7 >sigma 
       1 174 VAL  5 44 36 25 69.4  1.0 >sigma 
       1 175 PHE  7 57 71 32 45.1 -0.3 .      
       1 176 VAL  5 43 44 24 54.5  0.2 .      
       1 177 ALA  3 23 16 10 62.5  0.6 .      
       1 178 GLN  7 34 24 16 66.7  0.9 .      
       1 179 TYR  6 65 54 32 59.3  0.4 .      
       1 180 ALA  3 40 31 23 74.2  1.3 >sigma 
       1 181 ASP  4 20 16  9 56.3  0.3 .      
       1 182 THR  4 25 35 15 42.9 -0.5 .      
       1 183 VAL  5 29 51 14 27.5 -1.3 >sigma 
       1 184 LYS  7  7 30  7 23.3 -1.5 >sigma 
       1 185 GLN  7 29 45 14 31.1 -1.1 >sigma 
       1 186 LEU  7 54 60 30 50.0 -0.1 .      
       1 187 VAL  5 28 33 14 42.4 -0.5 .      
       1 188 GLU  5 18 19 12 63.2  0.7 .      
       1 189 LYS  7 20 30 12 40.0 -0.6 .      
       1 190 LYS  7  4  8  2 25.0 -1.5 >sigma 
    stop_

save_

