NMR Restraints Grid

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

image mrblock_id pdb_id cing stage program type subtype subsubtype
469017 1aa9 cing 4-filtered-FRED Wattos check completeness distance


data_1aa9


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      1
    _NOE_completeness_stats.Residue_count                    173
    _NOE_completeness_stats.Total_atom_count                 2766
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            941
    _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      29.9
    _NOE_completeness_stats.Constraint_unexpanded_count      2360
    _NOE_completeness_stats.Constraint_count                 2362
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  3365
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   131
    _NOE_completeness_stats.Constraint_intraresidue_count    623
    _NOE_completeness_stats.Constraint_surplus_count         11
    _NOE_completeness_stats.Constraint_observed_count        1597
    _NOE_completeness_stats.Constraint_expected_count        3357
    _NOE_completeness_stats.Constraint_matched_count         1004
    _NOE_completeness_stats.Constraint_unmatched_count       593
    _NOE_completeness_stats.Constraint_exp_nonobs_count      2353
    _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     674  927 466 50.3  1.0  >sigma       
       medium-range   358  710 174 24.5 -0.4  .            
       long-range     565 1720 364 21.2 -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   223   80    0    6    0   36    7    0    6    0 .  25 35.9 35.9 
       shell 2.00 2.50   378  182    0   38    0   89   11    0    7    0 .  37 48.1 43.6 
       shell 2.50 3.00   589  223    0   11    0  114   15    0    8    0 .  75 37.9 40.8 
       shell 3.00 3.50   845  231    0    0    0   89   13    0   19    0 . 110 27.3 35.2 
       shell 3.50 4.00  1322  288    0    0    0   44    0    0   29    0 . 215 21.8 29.9 
       shell 4.00 4.50  2031  242    0    0    0    0    0    0   30    0 . 212 11.9 23.1 
       shell 4.50 5.00  2598  214    0    0    0    0    0    0   32    0 . 182  8.2 18.3 
       shell 5.00 5.50  2972   88    0    0    0    0    0    0    2    0 .  86  3.0 14.1 
       shell 5.50 6.00  3622   40    0    0    0    0    0    0    0    0 .  40  1.1 10.9 
       shell 6.00 6.50  4028    9    0    0    0    0    0    0    0    0 .   9  0.2  8.6 
       shell 6.50 7.00  4520    0    0    0    0    0    0    0    0    0 .   0  0.0  6.9 
       shell 7.00 7.50  4928    0    0    0    0    0    0    0    0    0 .   0  0.0  5.7 
       shell 7.50 8.00  5568    0    0    0    0    0    0    0    0    0 .   0  0.0  4.7 
       shell 8.00 8.50  5968    0    0    0    0    0    0    0    0    0 .   0  0.0  4.0 
       shell 8.50 9.00  6335    0    0    0    0    0    0    0    0    0 .   0  0.0  3.5 
       sums     .    . 45927 1597    0   55    0  372   46    0  133    0 . 991    .    . 
    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  6 23  6 26.1 -0.5      . 
       1   2 THR 4 17 22 14 63.6  2.1 >sigma 
       1   3 GLU 5 16 30 11 36.7  0.2      . 
       1   4 TYR 6 43 60 32 53.3  1.4 >sigma 
       1   5 LYS 7 18 44  8 18.2 -1.0 >sigma 
       1   6 LEU 7 25 76 15 19.7 -0.9      . 
       1   7 VAL 5 29 79 20 25.3 -0.5      . 
       1   8 VAL 5 22 61 16 26.2 -0.5      . 
       1   9 VAL 5 17 58 13 22.4 -0.7      . 
       1  10 GLY 3 13 27  8 29.6 -0.2      . 
       1  11 ALA 3 25 29 17 58.6  1.7 >sigma 
       1  12 GLY 3 12 19  8 42.1  0.6      . 
       1  13 GLY 3 11 13 10 76.9  2.9 >sigma 
       1  14 VAL 5 36 66 25 37.9  0.3      . 
       1  15 GLY 3 16 22 10 45.5  0.8      . 
       1  16 LYS 7 30 68 19 27.9 -0.4      . 
       1  17 SER 4 17 30 12 40.0  0.5      . 
       1  18 ALA 3 26 30 18 60.0  1.8 >sigma 
       1  19 LEU 7 22 70 16 22.9 -0.7      . 
       1  20 THR 4 23 48 18 37.5  0.3      . 
       1  21 ILE 6 33 61 22 36.1  0.2      . 
       1  22 GLN 7 15 55 12 21.8 -0.8      . 
       1  23 LEU 7 28 60 17 28.3 -0.3      . 
       1  24 ILE 6 20 69 17 24.6 -0.6      . 
       1  25 GLN 7 17 33 13 39.4  0.4      . 
       1  26 ASN 6 12 14  8 57.1  1.6 >sigma 
       1  27 HIS 6 13 14  8 57.1  1.6 >sigma 
       1  28 PHE 7 27 40 19 47.5  1.0      . 
       1  29 VAL 5 15 38  9 23.7 -0.6      . 
       1  30 ASP 4 11 18  7 38.9  0.4      . 
       1  31 GLU 5  7 17  6 35.3  0.1      . 
       1  32 TYR 6 23 39 14 35.9  0.2      . 
       1  33 ASP 4 13 21  7 33.3  0.0      . 
       1  34 PRO 5  7 16  1  6.3 -1.8 >sigma 
       1  35 THR 4  8 26  5 19.2 -0.9      . 
       1  36 ILE 6 17 31 10 32.3 -0.1      . 
       1  37 GLU 5 13 21  9 42.9  0.7      . 
       1  38 ASP 4  9 16  6 37.5  0.3      . 
       1  39 SER 4 11 15  8 53.3  1.4 >sigma 
       1  40 TYR 6 33 53 19 35.8  0.2      . 
       1  41 ARG 7 20 20  9 45.0  0.8      . 
       1  42 LYS 7 23 27 12 44.4  0.8      . 
       1  43 GLN 7 20 41 12 29.3 -0.3      . 
       1  44 VAL 5 13 47 10 21.3 -0.8      . 
       1  45 VAL 5 19 25  9 36.0  0.2      . 
       1  46 ILE 6 32 61 19 31.1 -0.1      . 
       1  47 ASP 4 16 20  7 35.0  0.1      . 
       1  48 GLY 3 11  8  6 75.0  2.8 >sigma 
       1  49 GLU 5 13 26 12 46.2  0.9      . 
       1  50 THR 4 13 28  9 32.1 -0.1      . 
       1  51 CYS 4 26 32 19 59.4  1.8 >sigma 
       1  52 LEU 7 17 57 14 24.6 -0.6      . 
       1  53 LEU 7 15 76 11 14.5 -1.3 >sigma 
       1  54 ASP 4 21 32 12 37.5  0.3      . 
       1  55 ILE 6 30 82 18 22.0 -0.8      . 
       1  56 LEU 7 24 66 14 21.2 -0.8      . 
       1  57 ASP 4 17 31 12 38.7  0.4      . 
       1  58 THR 4 10 52  5  9.6 -1.6 >sigma 
       1  59 ALA 3 15 25 11 44.0  0.7      . 
       1  60 GLY 3 10 19  7 36.8  0.2      . 
       1  61 GLN 7  6 18  3 16.7 -1.1 >sigma 
       1  62 GLU 5  8 30  4 13.3 -1.3 >sigma 
       1  63 GLU 5  6 24  6 25.0 -0.6      . 
       1  64 TYR 6 13 39 11 28.2 -0.3      . 
       1  65 SER 4 13 27  6 22.2 -0.7      . 
       1  66 ALA 3 14 25  9 36.0  0.2      . 
       1  67 MET 6 12 50 10 20.0 -0.9      . 
       1  68 ARG 7 12 92  6  6.5 -1.8 >sigma 
       1  69 ASP 4  5 18  5 27.8 -0.4      . 
       1  70 GLN 7 10 13  7 53.8  1.4 >sigma 
       1  71 TYR 6 18 61 11 18.0 -1.0 >sigma 
       1  72 MET 6 22 62 13 21.0 -0.8      . 
       1  73 ARG 7 11 15  8 53.3  1.4 >sigma 
       1  74 THR 4 11 24  7 29.2 -0.3      . 
       1  75 GLY 3 21 28  9 32.1 -0.1      . 
       1  76 GLU 5 18 36 12 33.3  0.0      . 
       1  77 GLY 3 23 34 14 41.2  0.5      . 
       1  78 PHE 7 48 85 32 37.6  0.3      . 
       1  79 LEU 7 33 81 16 19.8 -0.9      . 
       1  80 CYS 4 17 43  9 20.9 -0.8      . 
       1  81 VAL 5 22 70 14 20.0 -0.9      . 
       1  82 PHE 7 40 93 22 23.7 -0.6      . 
       1  83 ALA 3 35 41 21 51.2  1.2 >sigma 
       1  84 ILE 6 34 65 20 30.8 -0.2      . 
       1  85 ASN 6 22 42 13 31.0 -0.2      . 
       1  86 ASN 6 26 32 11 34.4  0.1      . 
       1  87 THR 4 20 31 13 41.9  0.6      . 
       1  88 LYS 7 15 23  9 39.1  0.4      . 
       1  89 SER 4 22 38 12 31.6 -0.1      . 
       1  90 PHE 7 54 69 25 36.2  0.2      . 
       1  91 GLU 5 15 18  8 44.4  0.8      . 
       1  92 ASP 4 20 23 13 56.5  1.6 >sigma 
       1  93 ILE 6 26 74 15 20.3 -0.9      . 
       1  94 HIS 6 18 25  8 32.0 -0.1      . 
       1  95 GLN 7 15 24  9 37.5  0.3      . 
       1  96 TYR 6 37 53 18 34.0  0.1      . 
       1  97 ARG 7 24 66 14 21.2 -0.8      . 
       1  98 GLU 5 10 28  7 25.0 -0.6      . 
       1  99 GLN 7 14 35  5 14.3 -1.3 >sigma 
       1 100 ILE 6 42 72 27 37.5  0.3      . 
       1 101 LYS 7  6 49  5 10.2 -1.6 >sigma 
       1 102 ARG 7  4 32  3  9.4 -1.6 >sigma 
       1 103 VAL 5 12 38  8 21.1 -0.8      . 
       1 104 LYS 7 11 48  8 16.7 -1.1 >sigma 
       1 105 ASP 4  9 15  4 26.7 -0.4      . 
       1 106 SER 4 11 14  8 57.1  1.6 >sigma 
       1 107 ASP 4  8 21  7 33.3  0.0      . 
       1 108 ASP 4  8  9  5 55.6  1.5 >sigma 
       1 109 VAL 5 12 43  8 18.6 -1.0      . 
       1 110 PRO 5  5 42  5 11.9 -1.4 >sigma 
       1 111 MET 6 21 56  9 16.1 -1.2 >sigma 
       1 112 VAL 5 21 78 15 19.2 -0.9      . 
       1 113 LEU 7 30 95 16 16.8 -1.1 >sigma 
       1 114 VAL 5 26 72 18 25.0 -0.6      . 
       1 115 GLY 3 21 37 13 35.1  0.1      . 
       1 116 ASN 6 22 47 14 29.8 -0.2      . 
       1 117 LYS 7 16 32  8 25.0 -0.6      . 
       1 118 CYS 4 19 21 10 47.6  1.0      . 
       1 119 ASP 4  9 13  6 46.2  0.9      . 
       1 120 LEU 7  9 12  6 50.0  1.1 >sigma 
       1 121 ALA 3 10 15  7 46.7  0.9      . 
       1 122 ALA 3 10 19  7 36.8  0.2      . 
       1 123 ARG 7 16 33  9 27.3 -0.4      . 
       1 124 THR 4 18 21 12 57.1  1.6 >sigma 
       1 125 VAL 5 31 61 20 32.8 -0.0      . 
       1 126 GLU 5 13 24  6 25.0 -0.6      . 
       1 127 SER 4 10 14  5 35.7  0.2      . 
       1 128 ARG 7  8 24  6 25.0 -0.6      . 
       1 129 GLN 7 23 42 12 28.6 -0.3      . 
       1 130 ALA 3 29 35 18 51.4  1.2 >sigma 
       1 131 GLN 7 18 26  9 34.6  0.1      . 
       1 132 ASP 4 17 21  9 42.9  0.7      . 
       1 133 LEU 7 29 58 12 20.7 -0.8      . 
       1 134 ALA 3 35 40 25 62.5  2.0 >sigma 
       1 135 ARG 7 17 14  4 28.6 -0.3      . 
       1 136 SER 4 12 20  7 35.0  0.1      . 
       1 137 TYR 6 34 62 19 30.6 -0.2      . 
       1 138 GLY 3 15 13  8 61.5  1.9 >sigma 
       1 139 ILE 6 32 66 23 34.8  0.1      . 
       1 140 PRO 5  7 23  6 26.1 -0.5      . 
       1 141 TYR 6 50 54 31 57.4  1.6 >sigma 
       1 142 ILE 6 29 57 17 29.8 -0.2      . 
       1 143 GLU 5 21 29 11 37.9  0.3      . 
       1 144 THR 4 20 39 13 33.3  0.0      . 
       1 145 SER 4 26 29 16 55.2  1.5 >sigma 
       1 146 ALA 3 32 39 21 53.8  1.4 >sigma 
       1 147 LYS 7 19 22 14 63.6  2.1 >sigma 
       1 148 THR 4 11 21  6 28.6 -0.3      . 
       1 149 ARG 7 15 39  8 20.5 -0.9      . 
       1 150 GLN 7 17 18 10 55.6  1.5 >sigma 
       1 151 GLY 3 15 28 12 42.9  0.7      . 
       1 152 VAL 5 23 70 18 25.7 -0.5      . 
       1 153 GLU 5 20 22 12 54.5  1.4 >sigma 
       1 154 ASP 4 22 24 12 50.0  1.1 >sigma 
       1 155 ALA 3 27 48 20 41.7  0.6      . 
       1 156 PHE 7 49 79 30 38.0  0.3      . 
       1 157 TYR 6 40 46 23 50.0  1.1 >sigma 
       1 158 THR 4 13 37 11 29.7 -0.2      . 
       1 159 LEU 7 19 89 15 16.9 -1.1 >sigma 
       1 160 VAL 5 18 59 16 27.1 -0.4      . 
       1 161 ARG 7  8 38  6 15.8 -1.2 >sigma 
       1 162 GLU 5 12 32  8 25.0 -0.6      . 
       1 163 ILE 6 28 68 23 33.8  0.0      . 
       1 164 ARG 7 18 57 14 24.6 -0.6      . 
       1 165 GLN 7  7 28  4 14.3 -1.3 >sigma 
       1 166 HIS 6  9 36  6 16.7 -1.1 >sigma 
       1 167 LYS 7  4 43  4  9.3 -1.6 >sigma 
       1 168 LEU 7  2 44  1  2.3 -2.1 >sigma 
       1 169 ARG 7  2 37  2  5.4 -1.9 >sigma 
       1 170 LYS 7  1 28  1  3.6 -2.0 >sigma 
       1 171 LEU 7  0 15  0  0.0 -2.2 >sigma 
    stop_

save_



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