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
404173 1wwy 10336 cing 4-filtered-FRED Wattos check completeness distance


data_1wwy


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    171
    _NOE_completeness_stats.Total_atom_count                 2602
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            916
    _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      67.3
    _NOE_completeness_stats.Constraint_unexpanded_count      4915
    _NOE_completeness_stats.Constraint_count                 4915
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  3130
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   71
    _NOE_completeness_stats.Constraint_intraresidue_count    942
    _NOE_completeness_stats.Constraint_surplus_count         396
    _NOE_completeness_stats.Constraint_observed_count        3506
    _NOE_completeness_stats.Constraint_expected_count        2820
    _NOE_completeness_stats.Constraint_matched_count         1897
    _NOE_completeness_stats.Constraint_unmatched_count       1609
    _NOE_completeness_stats.Constraint_exp_nonobs_count      923
    _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     1023  751  525 69.9  1.0  .            
       medium-range    611  495  324 65.5 -0.7  .            
       long-range     1872 1574 1048 66.6 -0.3  .            
       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    75   65    0    5   30   20     7    2    1    0 . 0 86.7 86.7 
       shell 2.00 2.50   393  341    0   53  138   86    48    9    6    1 . 0 86.8 86.8 
       shell 2.50 3.00   509  384    0   21  113  113   109   21    7    0 . 0 75.4 80.9 
       shell 3.00 3.50   704  457    0    0   61  166   172   36   22    0 . 0 64.9 74.2 
       shell 3.50 4.00  1139  650    0    0    1  124   349  113   58    5 . 0 57.1 67.3 
       shell 4.00 4.50  1808  758    0    0    0    9   370  242  103   34 . 0 41.9 57.4 
       shell 4.50 5.00  2343  554    0    0    0    0    10  242  246   56 . 0 23.6 46.0 
       shell 5.00 5.50  2599  262    0    0    0    0     0    3  132  127 . 0 10.1 36.3 
       shell 5.50 6.00  3071   35    0    0    0    0     0    0    9   26 . 0  1.1 27.7 
       shell 6.00 6.50  3463    0    0    0    0    0     0    0    0    0 . 0  0.0 21.8 
       shell 6.50 7.00  3853    0    0    0    0    0     0    0    0    0 . 0  0.0 17.6 
       shell 7.00 7.50  4356    0    0    0    0    0     0    0    0    0 . 0  0.0 14.4 
       shell 7.50 8.00  4723    0    0    0    0    0     0    0    0    0 . 0  0.0 12.1 
       shell 8.00 8.50  5105    0    0    0    0    0     0    0    0    0 . 0  0.0 10.3 
       shell 8.50 9.00  5496    0    0    0    0    0     0    0    0    0 . 0  0.0  8.8 
       sums     .    . 39637 3506    0   79  343  518 1,065  668  584  249 . 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 GLY 3   0  2  0  0.0 -3.2 >sigma 
       1   2 SER 4   2  6  2 33.3 -1.5 >sigma 
       1   3 SER 4   2  7  2 28.6 -1.7 >sigma 
       1   4 GLY 3   0  6  0  0.0 -3.2 >sigma 
       1   5 SER 4   0  7  0  0.0 -3.2 >sigma 
       1   6 SER 4   0  8  0  0.0 -3.2 >sigma 
       1   7 GLY 3   4  7  0  0.0 -3.2 >sigma 
       1   8 GLY 3   6  6  2 33.3 -1.5 >sigma 
       1   9 TYR 6  51 29 23 79.3  0.9 .      
       1  10 MET 6  41 39 27 69.2  0.4 .      
       1  11 ASP 4  17 23 12 52.2 -0.5 .      
       1  12 LEU 7  97 72 53 73.6  0.6 .      
       1  13 MET 6  46 40 27 67.5  0.3 .      
       1  14 PRO 5  29 22 18 81.8  1.0 .      
       1  15 PHE 7  62 44 35 79.5  0.9 .      
       1  16 ILE 6  85 48 39 81.3  1.0 .      
       1  17 ASN 6  45 27 22 81.5  1.0 .      
       1  18 LYS 7  29 24 15 62.5  0.0 .      
       1  19 ALA 3  18 10  8 80.0  0.9 .      
       1  20 GLY 3  17 16 11 68.8  0.3 .      
       1  21 CYS 4  19 16  8 50.0 -0.6 .      
       1  22 GLU 5  29 19 15 78.9  0.8 .      
       1  23 CYS 4  38 23 19 82.6  1.0 >sigma 
       1  24 LEU 7  74 52 40 76.9  0.7 .      
       1  25 ASN 6  31 32 17 53.1 -0.5 .      
       1  26 GLU 5  35 27 14 51.9 -0.5 .      
       1  27 SER 4  33 19 16 84.2  1.1 >sigma 
       1  28 ASP 4  14 10  7 70.0  0.4 .      
       1  29 GLU 5  15 12  7 58.3 -0.2 .      
       1  30 HIS 6  34 30 20 66.7  0.2 .      
       1  31 GLY 3  19 16 11 68.8  0.3 .      
       1  32 PHE 7  53 70 35 50.0 -0.6 .      
       1  33 ASP 4  22 23 16 69.6  0.4 .      
       1  34 ASN 6  34 28 16 57.1 -0.3 .      
       1  35 CYS 4  39 26 16 61.5 -0.0 .      
       1  36 LEU 7  63 48 28 58.3 -0.2 .      
       1  37 ARG 7  27 25  9 36.0 -1.3 >sigma 
       1  38 LYS 7  28 24 18 75.0  0.6 .      
       1  39 ASP 4  12  8  5 62.5  0.0 .      
       1  40 THR 4   9 13  4 30.8 -1.6 >sigma 
       1  41 THR 4  13 14  8 57.1 -0.3 .      
       1  42 PHE 7  36 33 16 48.5 -0.7 .      
       1  43 LEU 7  72 65 45 69.2  0.4 .      
       1  44 GLU 5  28 27 14 51.9 -0.5 .      
       1  45 SER 4  38 29 21 72.4  0.5 .      
       1  46 ASP 4  18 13  9 69.2  0.4 .      
       1  47 CYS 4  16 18 11 61.1 -0.1 .      
       1  48 ASP 4  17 20 11 55.0 -0.4 .      
       1  49 GLU 5  34 31 20 64.5  0.1 .      
       1  50 GLN 7  36 34 15 44.1 -0.9 .      
       1  51 LEU 7  67 63 40 63.5  0.1 .      
       1  52 LEU 7 111 73 63 86.3  1.2 >sigma 
       1  53 ILE 6  78 52 36 69.2  0.4 .      
       1  54 THR 4  46 33 24 72.7  0.5 .      
       1  55 VAL 5  58 46 32 69.6  0.4 .      
       1  56 ALA 3  43 25 19 76.0  0.7 .      
       1  57 PHE 7  93 67 54 80.6  0.9 .      
       1  58 ASN 6  28 15 12 80.0  0.9 .      
       1  59 GLN 7  34 41 19 46.3 -0.8 .      
       1  60 PRO 5  34 29 17 58.6 -0.2 .      
       1  61 VAL 5  75 54 40 74.1  0.6 .      
       1  62 LYS 7  70 59 39 66.1  0.2 .      
       1  63 LEU 7  97 62 52 83.9  1.1 >sigma 
       1  64 TYR 6  58 44 32 72.7  0.5 .      
       1  65 SER 4  56 30 29 96.7  1.7 >sigma 
       1  66 MET 6  93 68 58 85.3  1.2 >sigma 
       1  67 LYS 7  57 59 38 64.4  0.1 .      
       1  68 PHE 7  80 65 51 78.5  0.8 .      
       1  69 GLN 7  39 43 20 46.5 -0.8 .      
       1  70 GLY 3  29 18 15 83.3  1.1 >sigma 
       1  71 PRO 5  30 42 21 50.0 -0.6 .      
       1  72 ASP 4   8  7  5 71.4  0.5 .      
       1  73 ASN 6  17 25  8 32.0 -1.5 >sigma 
       1  74 GLY 3  11 10  4 40.0 -1.1 >sigma 
       1  75 GLN 7  54 47 27 57.4 -0.2 .      
       1  76 GLY 3  24 25 15 60.0 -0.1 .      
       1  77 PRO 5  48 48 34 70.8  0.4 .      
       1  78 LYS 7  58 58 36 62.1 -0.0 .      
       1  79 TYR 6  72 44 33 75.0  0.6 .      
       1  80 VAL 5  65 47 37 78.7  0.8 .      
       1  81 LYS 7  83 72 46 63.9  0.1 .      
       1  82 ILE 6  78 75 48 64.0  0.1 .      
       1  83 PHE 7  90 72 52 72.2  0.5 .      
       1  84 ILE 6  81 67 49 73.1  0.6 .      
       1  85 ASN 6  43 31 24 77.4  0.8 .      
       1  86 LEU 7  65 40 33 82.5  1.0 >sigma 
       1  87 PRO 5  18 17 11 64.7  0.1 .      
       1  88 ARG 7  24 15 13 86.7  1.2 >sigma 
       1  89 SER 4  26 15  9 60.0 -0.1 .      
       1  90 MET 6  46 49 29 59.2 -0.2 .      
       1  91 ASP 4  32 24 17 70.8  0.4 .      
       1  92 PHE 7  41 37 19 51.4 -0.6 .      
       1  93 GLU 5  27 18 10 55.6 -0.3 .      
       1  94 GLU 5  39 37 22 59.5 -0.1 .      
       1  95 ALA 3  56 30 21 70.0  0.4 .      
       1  96 GLU 5  31 21 13 61.9 -0.0 .      
       1  97 ARG 7  33 26 18 69.2  0.4 .      
       1  98 SER 4  24 17 12 70.6  0.4 .      
       1  99 GLU 5  14 12  8 66.7  0.2 .      
       1 100 PRO 5  51 50 31 62.0 -0.0 .      
       1 101 THR 4  63 31 29 93.5  1.6 >sigma 
       1 102 GLN 7  73 65 46 70.8  0.4 .      
       1 103 ALA 3  40 37 25 67.6  0.3 .      
       1 104 LEU 7  55 41 28 68.3  0.3 .      
       1 105 GLU 5  34 21 17 81.0  0.9 .      
       1 106 LEU 7  91 63 45 71.4  0.5 .      
       1 107 THR 4  37 26 20 76.9  0.7 .      
       1 108 GLU 5  28 15 11 73.3  0.6 .      
       1 109 ASP 4  21 23 14 60.9 -0.1 .      
       1 110 ASP 4  48 39 32 82.1  1.0 >sigma 
       1 111 ILE 6  69 59 37 62.7  0.0 .      
       1 112 LYS 7  43 42 22 52.4 -0.5 .      
       1 113 GLU 5  24 17 13 76.5  0.7 .      
       1 114 ASP 4  18 21 11 52.4 -0.5 .      
       1 115 GLY 3  29 19 12 63.2  0.0 .      
       1 116 ILE 6  47 40 27 67.5  0.3 .      
       1 117 VAL 5  69 58 38 65.5  0.2 .      
       1 118 PRO 5  24 16 13 81.3  1.0 .      
       1 119 LEU 7  97 71 59 83.1  1.1 >sigma 
       1 120 ARG 7  57 54 36 66.7  0.2 .      
       1 121 TYR 6  48 40 26 65.0  0.1 .      
       1 122 VAL 5  46 33 25 75.8  0.7 .      
       1 123 LYS 7  51 41 27 65.9  0.2 .      
       1 124 PHE 7 110 76 60 78.9  0.8 .      
       1 125 GLN 7  50 32 22 68.8  0.3 .      
       1 126 ASN 6  32 24 16 66.7  0.2 .      
       1 127 VAL 5  76 57 42 73.7  0.6 .      
       1 128 ASN 6  24 20 13 65.0  0.1 .      
       1 129 SER 4  43 23 18 78.3  0.8 .      
       1 130 VAL 5  65 53 37 69.8  0.4 .      
       1 131 THR 4  61 48 37 77.1  0.8 .      
       1 132 ILE 6  81 63 42 66.7  0.2 .      
       1 133 PHE 7  90 70 46 65.7  0.2 .      
       1 134 VAL 5  74 54 34 63.0  0.0 .      
       1 135 GLN 7  51 42 26 61.9 -0.0 .      
       1 136 SER 4  22 23 13 56.5 -0.3 .      
       1 137 ASN 6  50 45 24 53.3 -0.5 .      
       1 138 GLN 7  61 54 38 70.4  0.4 .      
       1 139 GLY 3  23 14 10 71.4  0.5 .      
       1 140 GLU 5  18 11  6 54.5 -0.4 .      
       1 141 GLU 5  43 27 17 63.0  0.0 .      
       1 142 GLU 5  17 13 11 84.6  1.1 >sigma 
       1 143 THR 4  36 30 22 73.3  0.6 .      
       1 144 THR 4  40 37 23 62.2 -0.0 .      
       1 145 ARG 7  49 64 33 51.6 -0.5 .      
       1 146 ILE 6  73 66 39 59.1 -0.2 .      
       1 147 SER 4  30 25 14 56.0 -0.3 .      
       1 148 TYR 6  63 43 34 79.1  0.9 .      
       1 149 PHE 7  91 50 38 76.0  0.7 .      
       1 150 THR 4  52 33 30 90.9  1.5 >sigma 
       1 151 PHE 7 101 76 62 81.6  1.0 .      
       1 152 ILE 6  80 55 42 76.4  0.7 .      
       1 153 GLY 3  47 29 25 86.2  1.2 >sigma 
       1 154 THR 4  55 31 28 90.3  1.4 >sigma 
       1 155 PRO 5  42 37 25 67.6  0.3 .      
       1 156 VAL 5  61 42 28 66.7  0.2 .      
       1 157 GLN 7  17 15  9 60.0 -0.1 .      
       1 158 ALA 3  14 11  7 63.6  0.1 .      
       1 159 THR 4   9 10  5 50.0 -0.6 .      
       1 160 ASN 6   1  5  1 20.0 -2.1 >sigma 
       1 161 MET 6   4 11  2 18.2 -2.2 >sigma 
       1 162 ASN 6   0  9  0  0.0 -3.2 >sigma 
       1 163 ASP 4   3  7  3 42.9 -1.0 .      
       1 164 PHE 7   3  8  3 37.5 -1.3 >sigma 
       1 165 LYS 7   0 11  0  0.0 -3.2 >sigma 
       1 166 SER 4   2 10  2 20.0 -2.1 >sigma 
       1 167 GLY 3   4  7  3 42.9 -1.0 .      
       1 168 PRO 5   4  7  3 42.9 -1.0 .      
       1 169 SER 4   2  8  2 25.0 -1.9 >sigma 
       1 170 SER 4   2  7  2 28.6 -1.7 >sigma 
       1 171 GLY 3   2  3  2 66.7  0.2 .      
    stop_

save_



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