NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord stage program type subtype subsubtype
375409 1f16 4632 cing recoord 4-filtered-FRED Wattos check completeness distance


data_1f16


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    192
    _NOE_completeness_stats.Total_atom_count                 2977
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            1055
    _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      42.7
    _NOE_completeness_stats.Constraint_unexpanded_count      2028
    _NOE_completeness_stats.Constraint_count                 2029
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  1996
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   178
    _NOE_completeness_stats.Constraint_intraresidue_count    512
    _NOE_completeness_stats.Constraint_surplus_count         3
    _NOE_completeness_stats.Constraint_observed_count        1336
    _NOE_completeness_stats.Constraint_expected_count        1994
    _NOE_completeness_stats.Constraint_matched_count         851
    _NOE_completeness_stats.Constraint_unmatched_count       485
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1143
    _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     604 856 437 51.1  1.0  >sigma       
       medium-range   416 623 231 37.1 -0.4  .            
       long-range     316 515 183 35.5 -0.6  .            
       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     0    0    0    0    0    0    0    0    0    0 .   0    .    . 
       shell 2.00 2.50    69   43    0    0    5    7   15    8    5    3 .   0 62.3 62.3 
       shell 2.50 3.00   378  236    0    0   10   74   54   40   41   12 .   5 62.4 62.4 
       shell 3.00 3.50   563  276    0    0    3   19   51   80   82   32 .   9 49.0 55.0 
       shell 3.50 4.00   984  296    0    0    0    5   30   70  106   63 .  22 30.1 42.7 
       shell 4.00 4.50  1344  171    0    0    0    1   11   43   67   35 .  14 12.7 30.6 
       shell 4.50 5.00  2086  157    0    0    0    1    5   20   53   56 .  22  7.5 21.7 
       shell 5.00 5.50  2875  100    0    0    0    0    0    8   28   30 .  34  3.5 15.4 
       shell 5.50 6.00  3427   42    0    0    0    0    2    1   12   11 .  16  1.2 11.3 
       shell 6.00 6.50  3496    7    0    0    0    0    0    0    5    1 .   1  0.2  8.7 
       shell 6.50 7.00  3778    3    0    0    0    0    1    0    0    0 .   2  0.1  7.0 
       shell 7.00 7.50  4240    1    0    0    0    0    0    0    1    0 .   0  0.0  5.7 
       shell 7.50 8.00  4765    4    0    0    0    0    0    0    1    2 .   1  0.1  4.8 
       shell 8.00 8.50  5079    0    0    0    0    0    0    0    0    0 .   0  0.0  4.0 
       shell 8.50 9.00  5478    0    0    0    0    0    0    0    0    0 .   0  0.0  3.5 
       sums     .    . 38562 1336    0    0   18  107  169  270  401  245 . 126    .    . 
    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 -2.6 >sigma 
       1   2 ASP  4  0  8  0  0.0 -2.6 >sigma 
       1   3 GLY  3  1  7  1 14.3 -1.8 >sigma 
       1   4 SER  4  1  7  1 14.3 -1.8 >sigma 
       1   5 GLY  3  4  7  1 14.3 -1.8 >sigma 
       1   6 GLU  5  6  9  3 33.3 -0.7 .      
       1   7 GLN  7  7 11  5 45.5  0.1 .      
       1   8 PRO  5  5  8  5 62.5  1.1 >sigma 
       1   9 ARG  7  4  8  3 37.5 -0.4 .      
       1  10 GLY  3  2  8  1 12.5 -1.9 >sigma 
       1  11 GLY  3  3  6  1 16.7 -1.7 >sigma 
       1  12 GLY  3  2  6  2 33.3 -0.7 .      
       1  13 PRO  5  7  8  3 37.5 -0.4 .      
       1  14 THR  4  6  9  3 33.3 -0.7 .      
       1  15 SER  4 11 10  6 60.0  0.9 .      
       1  16 SER  4 12 16 10 62.5  1.1 >sigma 
       1  17 GLU  5 14 18 11 61.1  1.0 .      
       1  18 GLN  7 16 18  9 50.0  0.3 .      
       1  19 ILE  6 39 47 30 63.8  1.2 >sigma 
       1  20 MET  6 29 29 17 58.6  0.8 .      
       1  21 LYS  7 20 16 10 62.5  1.1 >sigma 
       1  22 THR  4 31 28 18 64.3  1.2 >sigma 
       1  23 GLY  3 16 24 13 54.2  0.6 .      
       1  24 ALA  3 25 14 11 78.6  2.0 >sigma 
       1  25 LEU  7 20 25 13 52.0  0.5 .      
       1  26 LEU  7 21 35 15 42.9 -0.1 .      
       1  27 LEU  7 28 31 13 41.9 -0.1 .      
       1  28 GLN  7 18 25 12 48.0  0.2 .      
       1  29 GLY  3  8 15  7 46.7  0.1 .      
       1  30 PHE  7 17 45 11 24.4 -1.2 >sigma 
       1  31 ILE  6 23 45 12 26.7 -1.1 >sigma 
       1  32 GLN  7 12 16  8 50.0  0.3 .      
       1  33 ASP  4  7 18  6 33.3 -0.7 .      
       1  34 ARG  7 10 26  6 23.1 -1.3 >sigma 
       1  35 ALA  3 14 18  8 44.4  0.0 .      
       1  36 GLY  3  5  7  5 71.4  1.6 >sigma 
       1  37 ARG  7  8  8  4 50.0  0.3 .      
       1  38 MET  6  9 10  5 50.0  0.3 .      
       1  39 GLY  3  4  8  4 50.0  0.3 .      
       1  40 GLY  3  3  6  2 33.3 -0.7 .      
       1  41 GLU  5  9  9  3 33.3 -0.7 .      
       1  42 ALA  3 15  8  4 50.0  0.3 .      
       1  43 PRO  5 11  7  6 85.7  2.5 >sigma 
       1  44 GLU  5 10 13  5 38.5 -0.4 .      
       1  45 LEU  7 13 14  5 35.7 -0.5 .      
       1  46 ALA  3  9  6  3 50.0  0.3 .      
       1  47 LEU  7  9  8  4 50.0  0.3 .      
       1  48 ASP  4 13  9  5 55.6  0.7 .      
       1  49 PRO  5  9  8  5 62.5  1.1 >sigma 
       1  50 VAL  5  9  9  6 66.7  1.3 >sigma 
       1  51 PRO  5  7  8  6 75.0  1.8 >sigma 
       1  52 GLN  7  8  7  5 71.4  1.6 >sigma 
       1  53 ASP  4  7 10  5 50.0  0.3 .      
       1  54 ALA  3 15 15 10 66.7  1.3 >sigma 
       1  55 SER  4  9 11  6 54.5  0.6 .      
       1  56 THR  4 21 24 12 50.0  0.3 .      
       1  57 LYS  7 16 20  9 45.0  0.0 .      
       1  58 LYS  7  5 27  2  7.4 -2.2 >sigma 
       1  59 LEU  7 20 41 11 26.8 -1.0 >sigma 
       1  60 SER  4 11 18  7 38.9 -0.3 .      
       1  61 GLU  5 10 18  6 33.3 -0.7 .      
       1  62 CYS  4 10 18  7 38.9 -0.3 .      
       1  63 LEU  7 20 34 13 38.2 -0.4 .      
       1  64 LYS  7  8 25  5 20.0 -1.5 >sigma 
       1  65 ARG  7  7 16  7 43.8 -0.0 .      
       1  66 ILE  6 23 40 14 35.0 -0.6 .      
       1  67 GLY  3  7 23  7 30.4 -0.8 .      
       1  68 ASP  4  6 12  6 50.0  0.3 .      
       1  69 GLU  5 14 16 10 62.5  1.1 >sigma 
       1  70 LEU  7 23 31 13 41.9 -0.1 .      
       1  71 ASP  4  5 10  5 50.0  0.3 .      
       1  72 SER  4 10 12  8 66.7  1.3 >sigma 
       1  73 ASN  6 14 16  7 43.8 -0.0 .      
       1  74 MET  6 12 10  8 80.0  2.1 >sigma 
       1  75 GLU  5 13 18  7 38.9 -0.3 .      
       1  76 LEU  7 31 44 19 43.2 -0.1 .      
       1  77 GLN  7 15 17  8 47.1  0.2 .      
       1  78 ARG  7 12 17  6 35.3 -0.5 .      
       1  79 MET  6 28 35 17 48.6  0.2 .      
       1  80 ILE  6 31 45 17 37.8 -0.4 .      
       1  81 ALA  3 17 16 11 68.8  1.5 >sigma 
       1  82 ALA  3 18 14 11 78.6  2.0 >sigma 
       1  83 VAL  5 19 20 10 50.0  0.3 .      
       1  84 ASP  4 10  7  5 71.4  1.6 >sigma 
       1  85 THR  4  9  7  5 71.4  1.6 >sigma 
       1  86 ASP  4  6  7  4 57.1  0.8 .      
       1  87 SER  4 12 16  6 37.5 -0.4 .      
       1  88 PRO  5 15 23 12 52.2  0.5 .      
       1  89 ARG  7 13 20  8 40.0 -0.3 .      
       1  90 GLU  5 12 19  8 42.1 -0.1 .      
       1  91 VAL  5 19 32 13 40.6 -0.2 .      
       1  92 PHE  7 18 45 15 33.3 -0.7 .      
       1  93 PHE  7 13 23 11 47.8  0.2 .      
       1  94 ARG  7  7 21  5 23.8 -1.2 >sigma 
       1  95 VAL  5 19 35 12 34.3 -0.6 .      
       1  96 ALA  3 20 29 16 55.2  0.6 .      
       1  97 ALA  3 21 20 15 75.0  1.8 >sigma 
       1  98 ASP  4 12 16  9 56.3  0.7 .      
       1  99 MET  6 35 30 21 70.0  1.5 >sigma 
       1 100 PHE  7 20 33 13 39.4 -0.3 .      
       1 101 SER  4 13 12  8 66.7  1.3 >sigma 
       1 102 ASP  4  7  8  6 75.0  1.8 >sigma 
       1 103 GLY  3  4  7  4 57.1  0.8 .      
       1 104 ASN  6  4  7  2 28.6 -0.9 .      
       1 105 PHE  7  9 10  4 40.0 -0.3 .      
       1 106 ASN  6  4 14  4 28.6 -0.9 .      
       1 107 TRP 10  9  9  5 55.6  0.7 .      
       1 108 GLY  3  6 14  3 21.4 -1.4 >sigma 
       1 109 ARG  7  6 19  4 21.1 -1.4 >sigma 
       1 110 VAL  5 15 30  9 30.0 -0.9 .      
       1 111 VAL  5 20 38 14 36.8 -0.5 .      
       1 112 ALA  3 18 33 17 51.5  0.4 .      
       1 113 LEU  7 17 33 11 33.3 -0.7 .      
       1 114 PHE  7 18 36 14 38.9 -0.3 .      
       1 115 TYR  6 12 30  7 23.3 -1.3 >sigma 
       1 116 PHE  7 22 46 16 34.8 -0.6 .      
       1 117 ALA  3 18 29 13 44.8  0.0 .      
       1 118 SER  4  9 22  7 31.8 -0.8 .      
       1 119 LYS  7  9 24  8 33.3 -0.7 .      
       1 120 LEU  7 19 40 15 37.5 -0.4 .      
       1 121 VAL  5 21 48 16 33.3 -0.7 .      
       1 122 LEU  7 16 38 10 26.3 -1.1 >sigma 
       1 123 LYS  7 10 13  8 61.5  1.0 >sigma 
       1 124 ALA  3 23 26 16 61.5  1.0 >sigma 
       1 125 LEU  7 18 27 11 40.7 -0.2 .      
       1 126 CYS  4 12 14  6 42.9 -0.1 .      
       1 127 THR  4 15 13  7 53.8  0.6 .      
       1 128 LYS  7 11 14  7 50.0  0.3 .      
       1 129 VAL  5 23 28 12 42.9 -0.1 .      
       1 130 PRO  5 12 16  9 56.3  0.7 .      
       1 131 GLU  5  7 12  4 33.3 -0.7 .      
       1 132 LEU  7 38 45 20 44.4  0.0 .      
       1 133 ILE  6 30 50 20 40.0 -0.3 .      
       1 134 ARG  7 16 14  8 57.1  0.8 .      
       1 135 THR  4 24 23 13 56.5  0.7 .      
       1 136 ILE  6 33 61 24 39.3 -0.3 .      
       1 137 MET  6 24 32 14 43.8 -0.0 .      
       1 138 GLY  3  8 16  6 37.5 -0.4 .      
       1 139 TRP 10 20 33 17 51.5  0.4 .      
       1 140 THR  4 13 26  9 34.6 -0.6 .      
       1 141 LEU  7 28 31 19 61.3  1.0 >sigma 
       1 142 ASP  4 16 17 10 58.8  0.9 .      
       1 143 PHE  7 19 48 12 25.0 -1.2 >sigma 
       1 144 LEU  7 28 48 20 41.7 -0.2 .      
       1 145 ARG  7 15 29  9 31.0 -0.8 .      
       1 146 GLU  5 13 19 10 52.6  0.5 .      
       1 147 ARG  7 12 24  6 25.0 -1.2 >sigma 
       1 148 LEU  7 27 42 13 31.0 -0.8 .      
       1 149 LEU  7 27 37 14 37.8 -0.4 .      
       1 150 GLY  3  6 11  5 45.5  0.1 .      
       1 151 TRP 10 16 15  9 60.0  0.9 .      
       1 152 ILE  6 31 46 20 43.5 -0.1 .      
       1 153 GLN  7 16 20 13 65.0  1.2 >sigma 
       1 154 ASP  4 12 12  8 66.7  1.3 >sigma 
       1 155 GLN  7 13 18  9 50.0  0.3 .      
       1 156 GLY  3 12 10  6 60.0  0.9 .      
       1 157 GLY  3 11 13  7 53.8  0.6 .      
       1 158 TRP 10 30 53 20 37.7 -0.4 .      
       1 159 ASP  4 14 12  8 66.7  1.3 >sigma 
       1 160 GLY  3  9 13  7 53.8  0.6 .      
       1 161 LEU  7 14 35 10 28.6 -0.9 .      
       1 162 LEU  7 15 38 10 26.3 -1.1 >sigma 
       1 163 SER  4  8 12  5 41.7 -0.2 .      
       1 164 TYR  6 11 18  6 33.3 -0.7 .      
       1 165 PHE  7 18 31 11 35.5 -0.5 .      
       1 166 GLY  3  3  6  1 16.7 -1.7 >sigma 
       1 167 THR  4  0  7  0  0.0 -2.6 >sigma 
       1 168 PRO  5  0  8  0  0.0 -2.6 >sigma 
       1 169 THR  4  0 11  0  0.0 -2.6 >sigma 
       1 170 TRP 10  2 11  2 18.2 -1.6 >sigma 
       1 171 GLN  7  6 14  5 35.7 -0.5 .      
       1 172 THR  4 16 22  9 40.9 -0.2 .      
       1 173 VAL  5 19 33 14 42.4 -0.1 .      
       1 174 THR  4 12 23  7 30.4 -0.8 .      
       1 175 ILE  6 16 23  9 39.1 -0.3 .      
       1 176 PHE  7 15 26 11 42.3 -0.1 .      
       1 177 VAL  5 19 40 13 32.5 -0.7 .      
       1 178 ALA  3  9 25  7 28.0 -1.0 .      
       1 179 GLY  3  8 12  5 41.7 -0.2 .      
       1 180 VAL  5 16 22 11 50.0  0.3 .      
       1 181 LEU  7 28 41 19 46.3  0.1 .      
       1 182 THR  4 24 22 14 63.6  1.1 >sigma 
       1 183 ALA  3 14 15 10 66.7  1.3 >sigma 
       1 184 SER  4 15 19 12 63.2  1.1 >sigma 
       1 185 LEU  7 33 35 16 45.7  0.1 .      
       1 186 THR  4 14 18 11 61.1  1.0 .      
       1 187 ILE  6 16 16 10 62.5  1.1 >sigma 
       1 188 TRP 10 16 17  8 47.1  0.2 .      
       1 189 LYS  7  4  9  4 44.4  0.0 .      
       1 190 LYS  7 10 10  6 60.0  0.9 .      
       1 191 MET  6 11 10  6 60.0  0.9 .      
       1 192 GLY  3  4  5  3 60.0  0.9 .      
    stop_

save_



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