NMR Restraints Grid

Result table
 (Save to zip file containing files for each block)

image mrblock_id pdb_id bmrb_id cing stage program type subtype subsubtype
526569 2lmd 18112 cing 4-filtered-FRED Wattos check completeness distance


data_2lmd


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    174
    _NOE_completeness_stats.Total_atom_count                 2888
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            1006
    _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      27.5
    _NOE_completeness_stats.Constraint_unexpanded_count      1456
    _NOE_completeness_stats.Constraint_count                 1456
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  1986
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   150
    _NOE_completeness_stats.Constraint_intraresidue_count    236
    _NOE_completeness_stats.Constraint_surplus_count         38
    _NOE_completeness_stats.Constraint_observed_count        1032
    _NOE_completeness_stats.Constraint_expected_count        1959
    _NOE_completeness_stats.Constraint_matched_count         539
    _NOE_completeness_stats.Constraint_unmatched_count       493
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1420
    _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     350 788 230 29.2  0.3  .            
       medium-range   335 581 119 20.5 -1.0  .            
       long-range     347 590 190 32.2  0.7  .            
       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     3    1    0    0    1    0    0    0    0    0 .   0 33.3 33.3 
       shell 2.00 2.50   140   70    0    1    7   31   19    9    3    0 .   0 50.0 49.7 
       shell 2.50 3.00   384  188    0    0    3   39   78   62    5    1 .   0 49.0 49.1 
       shell 3.00 3.50   488  119    0    0    1   20   35   46   10    7 .   0 24.4 37.2 
       shell 3.50 4.00   944  161    0    0    0    7   34   80   25   13 .   2 17.1 27.5 
       shell 4.00 4.50  1160  202    0    0    0    1   11   70   82   29 .   9 17.4 23.8 
       shell 4.50 5.00  1972  152    0    0    0    0    0    9   51   60 .  32  7.7 17.5 
       shell 5.00 5.50  2590  103    0    0    0    0    0    0   11   41 .  51  4.0 13.0 
       shell 5.50 6.00  3369   29    0    0    0    0    0    0    0    2 .  27  0.9  9.3 
       shell 6.00 6.50  3383    6    0    0    0    0    0    0    0    1 .   5  0.2  7.1 
       shell 6.50 7.00  3795    1    0    0    0    0    0    0    0    0 .   1  0.0  5.7 
       shell 7.00 7.50  4076    0    0    0    0    0    0    0    0    0 .   0  0.0  4.6 
       shell 7.50 8.00  4550    0    0    0    0    0    0    0    0    0 .   0  0.0  3.8 
       shell 8.00 8.50  4942    0    0    0    0    0    0    0    0    0 .   0  0.0  3.2 
       shell 8.50 9.00  5150    0    0    0    0    0    0    0    0    0 .   0  0.0  2.8 
       sums     .    . 36946 1032    0    1   12   98  177  276  187  154 . 127    .    . 
    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 -1.4 >sigma 
       1   2 GLY  3  0  6  0  0.0 -1.4 >sigma 
       1   3 HIS  6  0  7  0  0.0 -1.4 >sigma 
       1   4 HIS  6  0  7  0  0.0 -1.4 >sigma 
       1   5 HIS  6  0  5  0  0.0 -1.4 >sigma 
       1   6 HIS  6  0  4  0  0.0 -1.4 >sigma 
       1   7 HIS  6  0  5  0  0.0 -1.4 >sigma 
       1   8 HIS  6  0  6  0  0.0 -1.4 >sigma 
       1   9 SER  4  0  6  0  0.0 -1.4 >sigma 
       1  10 HIS  6  0  7  0  0.0 -1.4 >sigma 
       1  11 MET  6  0  7  0  0.0 -1.4 >sigma 
       1  12 ALA  3  3  5  1 20.0 -0.3 .      
       1  13 MET  6  4  5  2 40.0  0.7 .      
       1  14 GLN  7  5  6  3 50.0  1.2 >sigma 
       1  15 GLU  5  3  8  3 37.5  0.6 .      
       1  16 GLY  3  4 10  2 20.0 -0.3 .      
       1  17 LEU  7 30 50 17 34.0  0.4 .      
       1  18 SER  4  1 10  0  0.0 -1.4 >sigma 
       1  19 PRO  5  0  9  0  0.0 -1.4 >sigma 
       1  20 ASN  6  0 13  0  0.0 -1.4 >sigma 
       1  21 HIS  6  7 24  3 12.5 -0.7 .      
       1  22 LEU  7 15 31  5 16.1 -0.5 .      
       1  23 LYS  7  0 16  0  0.0 -1.4 >sigma 
       1  24 LYS  7  0 20  0  0.0 -1.4 >sigma 
       1  25 ALA  3 12 28  6 21.4 -0.2 .      
       1  26 LYS  7  0 31  0  0.0 -1.4 >sigma 
       1  27 LEU  7  2 26  1  3.8 -1.2 >sigma 
       1  28 MET  6 11 38  9 23.7 -0.1 .      
       1  29 PHE  7  1 31  1  3.2 -1.2 >sigma 
       1  30 PHE  7  1 21  1  4.8 -1.1 >sigma 
       1  31 TYR  6  2  7  0  0.0 -1.4 >sigma 
       1  32 THR  4 11 16  7 43.8  0.9 .      
       1  33 ARG  7  2  9  2 22.2 -0.2 .      
       1  34 TYR  6  1 10  1 10.0 -0.8 .      
       1  35 PRO  5  0 11  0  0.0 -1.4 >sigma 
       1  36 SER  4  0 11  0  0.0 -1.4 >sigma 
       1  37 SER  4  0 12  0  0.0 -1.4 >sigma 
       1  38 ASN  6  8 14  5 35.7  0.5 .      
       1  39 MET  6 21 44 12 27.3  0.1 .      
       1  40 LEU  7 18 52 12 23.1 -0.2 .      
       1  41 LYS  7 13 17  6 35.3  0.5 .      
       1  42 THR  4  7 18  3 16.7 -0.5 .      
       1  43 TYR  6 16 36 10 27.8  0.1 .      
       1  44 PHE  7 43 55 27 49.1  1.2 >sigma 
       1  45 SER  4 11  6  4 66.7  2.1 >sigma 
       1  46 ASP  4 10 10  7 70.0  2.3 >sigma 
       1  47 VAL  5 64 38 28 73.7  2.5 >sigma 
       1  48 LYS  7 12  7  5 71.4  2.4 >sigma 
       1  49 PHE  7 39 40 19 47.5  1.1 >sigma 
       1  50 ASN  6  5 17  4 23.5 -0.1 .      
       1  51 ARG  7  0  9  0  0.0 -1.4 >sigma 
       1  52 CYS  4  0 14  0  0.0 -1.4 >sigma 
       1  53 ILE  6 10 46  7 15.2 -0.6 .      
       1  54 THR  4 10 29  5 17.2 -0.5 .      
       1  55 SER  4  3 16  1  6.3 -1.0 >sigma 
       1  56 GLN  7  0 21  0  0.0 -1.4 >sigma 
       1  57 LEU  7 45 63 25 39.7  0.7 .      
       1  58 ILE  6 16 35 10 28.6  0.1 .      
       1  59 LYS  7  5 20  4 20.0 -0.3 .      
       1  60 TRP 10 25 49 10 20.4 -0.3 .      
       1  61 PHE  7  8 48  5 10.4 -0.8 .      
       1  62 SER  4  5 21  2  9.5 -0.9 .      
       1  63 ASN  6  5 16  2 12.5 -0.7 .      
       1  64 PHE  7  4 36  3  8.3 -0.9 .      
       1  65 ARG  7  2 21  2  9.5 -0.9 .      
       1  66 GLU  5  4 21  2  9.5 -0.9 .      
       1  67 PHE  7  2 23  2  8.7 -0.9 .      
       1  68 TYR  6  3 24  2  8.3 -0.9 .      
       1  69 TYR  6  3 31  2  6.5 -1.0 >sigma 
       1  70 ILE  6  5 29  3 10.3 -0.8 .      
       1  71 GLN  7  4 22  3 13.6 -0.7 .      
       1  72 MET  6 21 44 12 27.3  0.1 .      
       1  73 GLU  5  6 25  4 16.0 -0.5 .      
       1  74 LYS  7  9 22  4 18.2 -0.4 .      
       1  75 TYR  6 29 40 19 47.5  1.1 >sigma 
       1  76 ALA  3 32 37 15 40.5  0.8 .      
       1  77 ARG  7  8 24  4 16.7 -0.5 .      
       1  78 GLN  7 10 20  3 15.0 -0.6 .      
       1  79 ALA  3 18 34  9 26.5  0.0 .      
       1  80 ILE  6 39 42 13 31.0  0.3 .      
       1  81 ASN  6  9 15  3 20.0 -0.3 .      
       1  82 ASP  4 10 16  5 31.3  0.3 .      
       1  83 GLY  3  7 12  4 33.3  0.4 .      
       1  84 VAL  5 33 31 17 54.8  1.5 >sigma 
       1  85 THR  4 14 12  6 50.0  1.2 >sigma 
       1  86 SER  4 16 15  6 40.0  0.7 .      
       1  87 THR  4 32 36 14 38.9  0.7 .      
       1  88 GLU  5  8 20  5 25.0 -0.1 .      
       1  89 GLU  5 16 19  9 47.4  1.1 >sigma 
       1  90 LEU  7 44 50 26 52.0  1.4 >sigma 
       1  91 SER  4 24 25 16 64.0  2.0 >sigma 
       1  92 ILE  6 21 38  7 18.4 -0.4 .      
       1  93 THR  4 17 27  9 33.3  0.4 .      
       1  94 ARG  7  6 10  3 30.0  0.2 .      
       1  95 ASP  4  8 11  3 27.3  0.1 .      
       1  96 CYS  4  0  9  0  0.0 -1.4 >sigma 
       1  97 GLU  5  1 11  1  9.1 -0.9 .      
       1  98 LEU  7 23 53 13 24.5 -0.1 .      
       1  99 TYR  6 16 34 10 29.4  0.2 .      
       1 100 ARG  7  2 15  1  6.7 -1.0 >sigma 
       1 101 ALA  3 10 18  4 22.2 -0.2 .      
       1 102 LEU  7 24 44 12 27.3  0.1 .      
       1 103 ASN  6  5 16  3 18.8 -0.4 .      
       1 104 MET  6  7 12  3 25.0 -0.1 .      
       1 105 HIS  6  5 15  2 13.3 -0.7 .      
       1 106 TYR  6 13 35  8 22.9 -0.2 .      
       1 107 ASN  6  5  9  3 33.3  0.4 .      
       1 108 LYS  7  7  8  4 50.0  1.2 >sigma 
       1 109 ALA  3  6  7  3 42.9  0.9 .      
       1 110 ASN  6  9  6  3 50.0  1.2 >sigma 
       1 111 ASP  4  7  6  3 50.0  1.2 >sigma 
       1 112 PHE  7  7 19  6 31.6  0.3 .      
       1 113 GLU  5  7  7  4 57.1  1.6 >sigma 
       1 114 VAL  5 19 32  7 21.9 -0.2 .      
       1 115 PRO  5  6 16  5 31.3  0.3 .      
       1 116 GLU  5  3 11  3 27.3  0.1 .      
       1 117 ARG  7  3 17  2 11.8 -0.7 .      
       1 118 PHE  7 14 37  9 24.3 -0.1 .      
       1 119 LEU  7 43 50 21 42.0  0.8 .      
       1 120 GLU  5  9 26  3 11.5 -0.8 .      
       1 121 VAL  5 23 42 13 31.0  0.3 .      
       1 122 ALA  3 20 26 11 42.3  0.8 .      
       1 123 GLN  7  9 29  4 13.8 -0.6 .      
       1 124 ILE  6 18 39 10 25.6 -0.0 .      
       1 125 THR  4 27 41 14 34.1  0.4 .      
       1 126 LEU  7 44 66 24 36.4  0.5 .      
       1 127 ARG  7  9 26  5 19.2 -0.4 .      
       1 128 GLU  5 10 36  3  8.3 -0.9 .      
       1 129 PHE  7 22 59 13 22.0 -0.2 .      
       1 130 PHE  7 15 45  9 20.0 -0.3 .      
       1 131 ASN  6 15 20  8 40.0  0.7 .      
       1 132 ALA  3 18 24  8 33.3  0.4 .      
       1 133 ILE  6 37 40 19 47.5  1.1 >sigma 
       1 134 ILE  6 29 32 13 40.6  0.8 .      
       1 135 ALA  3 18 16  9 56.3  1.6 >sigma 
       1 136 GLY  3  8  9  5 55.6  1.5 >sigma 
       1 137 LYS  7 10 15  6 40.0  0.7 .      
       1 138 ASP  4 11 11  7 63.6  2.0 >sigma 
       1 139 VAL  5 12  9  7 77.8  2.7 >sigma 
       1 140 ASP  4  8  9  4 44.4  1.0 .      
       1 141 PRO  5  5 10  3 30.0  0.2 .      
       1 142 SER  4  8  9  4 44.4  1.0 .      
       1 143 TRP 10 23 32 14 43.8  0.9 .      
       1 144 LYS  7  5 20  3 15.0 -0.6 .      
       1 145 LYS  7 10 15  6 40.0  0.7 .      
       1 146 ALA  3 10 22  5 22.7 -0.2 .      
       1 147 ILE  6 40 59 21 35.6  0.5 .      
       1 148 TYR  6 18 27 10 37.0  0.6 .      
       1 149 LYS  7 10 18  3 16.7 -0.5 .      
       1 150 VAL  5 18 38  6 15.8 -0.5 .      
       1 151 ILE  6 33 51 11 21.6 -0.2 .      
       1 152 CYS  4 17 13  4 30.8  0.2 .      
       1 153 LYS  7  7 18  3 16.7 -0.5 .      
       1 154 LEU  7 28 38 11 28.9  0.1 .      
       1 155 ASP  4  6  8  1 12.5 -0.7 .      
       1 156 SER  4  4  7  3 42.9  0.9 .      
       1 157 GLU  5 11  9  7 77.8  2.7 >sigma 
       1 158 VAL  5 25 30 13 43.3  0.9 .      
       1 159 PRO  5  3  7  0  0.0 -1.4 >sigma 
       1 160 GLU  5  4  9  3 33.3  0.4 .      
       1 161 ILE  6 30 49 20 40.8  0.8 .      
       1 162 PHE  7  9 24  6 25.0 -0.1 .      
       1 163 LYS  7  6 20  6 30.0  0.2 .      
       1 164 SER  4  5 18  3 16.7 -0.5 .      
       1 165 PRO  5  1 10  1 10.0 -0.8 .      
       1 166 ASN  6  7 12  6 50.0  1.2 >sigma 
       1 167 CYS  4 18 20 10 50.0  1.2 >sigma 
       1 168 LEU  7 42 49 24 49.0  1.2 >sigma 
       1 169 GLN  7 17 18  8 44.4  1.0 .      
       1 170 GLU  5  6 12  4 33.3  0.4 .      
       1 171 LEU  7 25 23 10 43.5  0.9 .      
       1 172 LEU  7 17 16 10 62.5  1.9 >sigma 
       1 173 HIS  6  4  4  2 50.0  1.2 >sigma 
       1 174 GLU  5  0  2  0  0.0 -1.4 >sigma 
    stop_

save_



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