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
406629 1xoy 6341 cing 4-filtered-FRED Wattos check completeness distance


data_1xoy


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    161
    _NOE_completeness_stats.Total_atom_count                 2501
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            881
    _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      43.0
    _NOE_completeness_stats.Constraint_unexpanded_count      1930
    _NOE_completeness_stats.Constraint_count                 1930
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2180
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   11
    _NOE_completeness_stats.Constraint_intraresidue_count    224
    _NOE_completeness_stats.Constraint_surplus_count         57
    _NOE_completeness_stats.Constraint_observed_count        1638
    _NOE_completeness_stats.Constraint_expected_count        2125
    _NOE_completeness_stats.Constraint_matched_count         913
    _NOE_completeness_stats.Constraint_unmatched_count       725
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1212
    _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     624  629 418 66.5  1.0  >sigma       
       medium-range   233  333 103 30.9 -0.6  .            
       long-range     781 1163 392 33.7 -0.4  .            
       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     9    7    0    0    0    0    0    3    3     1 . 0 77.8 77.8 
       shell 2.00 2.50   196  154    0    0    1   24   63   14   17    35 . 0 78.6 78.5 
       shell 2.50 3.00   313  172    0    0    0    5   18   41   25    83 . 0 55.0 64.3 
       shell 3.00 3.50   576  252    0    0    0    1    7   33   78   133 . 0 43.8 53.5 
       shell 3.50 4.00  1031  328    0    0    0    0   10   29   56   233 . 0 31.8 43.0 
       shell 4.00 4.50  1614  377    0    0    0    0    1   19   62   295 . 0 23.4 34.5 
       shell 4.50 5.00  2258  217    0    0    0    0    0    4   13   200 . 0  9.6 25.1 
       shell 5.00 5.50  2756  117    0    0    0    0    0    0    6   111 . 0  4.2 18.6 
       shell 5.50 6.00  3250   14    0    0    0    0    0    0    0    14 . 0  0.4 13.6 
       shell 6.00 6.50  3793    0    0    0    0    0    0    0    0     0 . 0  0.0 10.4 
       shell 6.50 7.00  4033    0    0    0    0    0    0    0    0     0 . 0  0.0  8.3 
       shell 7.00 7.50  4435    0    0    0    0    0    0    0    0     0 . 0  0.0  6.8 
       shell 7.50 8.00  4976    0    0    0    0    0    0    0    0     0 . 0  0.0  5.6 
       shell 8.00 8.50  5337    0    0    0    0    0    0    0    0     0 . 0  0.0  4.7 
       shell 8.50 9.00  5938    0    0    0    0    0    0    0    0     0 . 0  0.0  4.0 
       sums     .    . 40515 1638    0    0    1   30   99  143  260 1,105 . 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 -2.7 >sigma 
       1   2 SER  4  1  7  0  0.0 -2.7 >sigma 
       1   3 ALA  3  3  7  1 14.3 -1.8 >sigma 
       1   4 GLU  5  2  8  1 12.5 -1.9 >sigma 
       1   5 SER  4  0  9  0  0.0 -2.7 >sigma 
       1   6 ALA  3  1  7  0  0.0 -2.7 >sigma 
       1   7 SER  4  5  9  2 22.2 -1.3 >sigma 
       1   8 GLN  7  7  6  1 16.7 -1.7 >sigma 
       1   9 ILE  6 35 28 16 57.1  0.7 .      
       1  10 PRO  5 16 20 13 65.0  1.2 >sigma 
       1  11 LYS  7  6  9  6 66.7  1.3 >sigma 
       1  12 GLY  3  8  8  6 75.0  1.8 >sigma 
       1  13 GLN  7 21 29 14 48.3  0.2 .      
       1  14 VAL  5 38 29 17 58.6  0.8 .      
       1  15 ASP  4 24 23 16 69.6  1.4 >sigma 
       1  16 LEU  7 26 57 17 29.8 -0.9 .      
       1  17 LEU  7 38 36 22 61.1  0.9 .      
       1  18 ASP  4 12 12  7 58.3  0.8 .      
       1  19 PHE  7 35 49 17 34.7 -0.6 .      
       1  20 ILE  6 51 48 29 60.4  0.9 .      
       1  21 ASP  4 19 19 10 52.6  0.4 .      
       1  22 TRP 10 38 53 23 43.4 -0.1 .      
       1  23 SER  4 10  9  6 66.7  1.3 >sigma 
       1  24 GLY  3 12 13  9 69.2  1.4 >sigma 
       1  25 VAL  5 27 37 17 45.9  0.1 .      
       1  26 GLU  5 22 19 13 68.4  1.4 >sigma 
       1  27 CYS  4 28 26 13 50.0  0.3 .      
       1  28 LEU  7 21 27 12 44.4 -0.0 .      
       1  29 ASN  6 18 23  9 39.1 -0.3 .      
       1  30 GLN  7 18 35  9 25.7 -1.1 >sigma 
       1  31 SER  4  6 11  3 27.3 -1.0 >sigma 
       1  32 SER  4  5 14  1  7.1 -2.2 >sigma 
       1  33 SER  4  4  9  3 33.3 -0.7 .      
       1  34 HIS  6 18 16  9 56.3  0.7 .      
       1  35 SER  4 12 16  5 31.3 -0.8 .      
       1  36 LEU  7 14 56  9 16.1 -1.7 >sigma 
       1  37 PRO  5 12 27  8 29.6 -0.9 .      
       1  38 ASN  6 15 37  9 24.3 -1.2 >sigma 
       1  39 ALA  3 15 33 11 33.3 -0.7 .      
       1  40 LEU  7 13 49  8 16.3 -1.7 >sigma 
       1  41 LYS  7 17 29 10 34.5 -0.6 .      
       1  42 GLN  7 15 21  9 42.9 -0.1 .      
       1  43 GLY  3  4  9  3 33.3 -0.7 .      
       1  44 TYR  6 20 28 15 53.6  0.5 .      
       1  45 ARG  7 10 27  9 33.3 -0.7 .      
       1  46 GLU  5  7  7  5 71.4  1.6 >sigma 
       1  47 ASP  4 10 11  3 27.3 -1.0 >sigma 
       1  48 GLU  5  6  7  3 42.9 -0.1 .      
       1  49 GLY  3  6  8  5 62.5  1.0 >sigma 
       1  50 LEU  7 25 30 14 46.7  0.1 .      
       1  51 ASN  6 22 28 12 42.9 -0.1 .      
       1  52 LEU  7 14 47  9 19.1 -1.5 >sigma 
       1  53 GLU  5 22 26 13 50.0  0.3 .      
       1  54 SER  4 21 24 13 54.2  0.5 .      
       1  55 ASP  4 11 13  7 53.8  0.5 .      
       1  56 ALA  3 10 12  8 66.7  1.3 >sigma 
       1  57 ASP  4 12 17  8 47.1  0.1 .      
       1  58 GLU  5 15 20 10 50.0  0.3 .      
       1  59 GLN  7 13 20  8 40.0 -0.3 .      
       1  60 LEU  7 26 45 15 33.3 -0.7 .      
       1  61 LEU  7 64 50 29 58.0  0.8 .      
       1  62 ILE  6 36 46 18 39.1 -0.3 .      
       1  63 TYR  6 42 38 20 52.6  0.4 .      
       1  64 ILE  6 37 46 17 37.0 -0.5 .      
       1  65 PRO  5 20 36 16 44.4 -0.0 .      
       1  66 PHE  7 21 19 11 57.9  0.8 .      
       1  67 ASN  6 25 19 13 68.4  1.4 >sigma 
       1  68 GLN  7 23 24 13 54.2  0.5 .      
       1  69 VAL  5 28 27 17 63.0  1.1 >sigma 
       1  70 ILE  6 58 52 30 57.7  0.7 .      
       1  71 LYS  7 21 17  9 52.9  0.5 .      
       1  72 LEU  7 33 47 15 31.9 -0.8 .      
       1  73 HIS  6 25 22 11 50.0  0.3 .      
       1  74 SER  4 26 30 15 50.0  0.3 .      
       1  75 PHE  7 58 68 28 41.2 -0.2 .      
       1  76 ALA  3 27 36 16 44.4 -0.0 .      
       1  77 ILE  6 35 56 20 35.7 -0.5 .      
       1  78 LYS  7 36 46 19 41.3 -0.2 .      
       1  79 GLY  3 17 20 11 55.0  0.6 .      
       1  80 PRO  5 14 39 13 33.3 -0.7 .      
       1  81 GLU  5  9 16  5 31.3 -0.8 .      
       1  82 GLU  5 11 21  8 38.1 -0.4 .      
       1  83 GLU  5 21 36 15 41.7 -0.2 .      
       1  84 GLY  3 21 19 11 57.9  0.8 .      
       1  85 PRO  5 23 41 16 39.0 -0.4 .      
       1  86 LYS  7 43 46 27 58.7  0.8 .      
       1  87 THR  4 23 27 16 59.3  0.8 .      
       1  88 VAL  5 35 37 17 45.9  0.1 .      
       1  89 LYS  7 24 43 13 30.2 -0.9 .      
       1  90 PHE  7 49 61 25 41.0 -0.2 .      
       1  91 PHE  7 18 22 10 45.5  0.0 .      
       1  92 SER  4  4 13  4 30.8 -0.8 .      
       1  93 ASN  6 18 15 11 73.3  1.7 >sigma 
       1  94 LYS  7  7 12  6 50.0  0.3 .      
       1  95 GLU  5  9 11  8 72.7  1.6 >sigma 
       1  96 HIS  6  8  9  7 77.8  1.9 >sigma 
       1  97 MET  6 25 28 10 35.7 -0.5 .      
       1  98 CYS  4 22 15  8 53.3  0.5 .      
       1  99 PHE  7 12 18  7 38.9 -0.4 .      
       1 100 SER  4  4 11  3 27.3 -1.0 >sigma 
       1 101 ASN  6 20 21 12 57.1  0.7 .      
       1 102 VAL  5 36 32 17 53.1  0.5 .      
       1 103 ASN  6 18 10  8 80.0  2.1 >sigma 
       1 104 ASP  4 11 10  7 70.0  1.5 >sigma 
       1 105 PHE  7 14 15 10 66.7  1.3 >sigma 
       1 106 PRO  5  7  9  7 77.8  1.9 >sigma 
       1 107 PRO  5 14 21 10 47.6  0.2 .      
       1 108 SER  4 15 17  9 52.9  0.5 .      
       1 109 ASP  4 21 21 10 47.6  0.2 .      
       1 110 THR  4 24 20 13 65.0  1.2 >sigma 
       1 111 ALA  3 24 23 16 69.6  1.4 >sigma 
       1 112 GLU  5 16 18  7 38.9 -0.4 .      
       1 113 LEU  7 43 55 19 34.5 -0.6 .      
       1 114 THR  4 19 20 11 55.0  0.6 .      
       1 115 GLU  5 10 13  7 53.8  0.5 .      
       1 116 GLU  5 14 30 10 33.3 -0.7 .      
       1 117 ASN  6 36 49 19 38.8 -0.4 .      
       1 118 LEU  7 30 41 15 36.6 -0.5 .      
       1 119 LYS  7 20 22 11 50.0  0.3 .      
       1 120 GLY  3 24 23 17 73.9  1.7 >sigma 
       1 121 LYS  7 17 19 10 52.6  0.4 .      
       1 122 PRO  5 22 34 13 38.2 -0.4 .      
       1 123 VAL  5 30 36 12 33.3 -0.7 .      
       1 124 VAL  5 16 18  9 50.0  0.3 .      
       1 125 LEU  7 42 40 20 50.0  0.3 .      
       1 126 LYS  7 11 12  4 33.3 -0.7 .      
       1 127 TYR  6 16 13  7 53.8  0.5 .      
       1 128 VAL  5 12 13  7 53.8  0.5 .      
       1 129 LYS  7  9 12  7 58.3  0.8 .      
       1 130 PHE  7 24 25 10 40.0 -0.3 .      
       1 131 GLN  7 10 11  6 54.5  0.6 .      
       1 132 ASN  6 12 14  5 35.7 -0.5 .      
       1 133 VAL  5 30 45 14 31.1 -0.8 .      
       1 134 ARG  7 21 21 12 57.1  0.7 .      
       1 135 SER  4 15 19 10 52.6  0.4 .      
       1 136 LEU  7 29 44 14 31.8 -0.8 .      
       1 137 THR  4 33 31 15 48.4  0.2 .      
       1 138 ILE  6 38 52 20 38.5 -0.4 .      
       1 139 PHE  7 37 57 18 31.6 -0.8 .      
       1 140 ILE  6 23 47 10 21.3 -1.4 >sigma 
       1 141 GLU  5 18 26 11 42.3 -0.2 .      
       1 142 ALA  3 20 19 12 63.2  1.1 >sigma 
       1 143 ASN  6 36 33 18 54.5  0.6 .      
       1 144 GLN  7 33 37 24 64.9  1.2 >sigma 
       1 145 SER  4 13 13  8 61.5  1.0 .      
       1 146 GLY  3  7 15  5 33.3 -0.7 .      
       1 147 SER  4 18 15 11 73.3  1.7 >sigma 
       1 148 GLU  5  9 15  6 40.0 -0.3 .      
       1 149 VAL  5 15 18  9 50.0  0.3 .      
       1 150 THR  4 20 34 11 32.4 -0.7 .      
       1 151 LYS  7 17 37 11 29.7 -0.9 .      
       1 152 VAL  5 20 43 10 23.3 -1.3 >sigma 
       1 153 GLN  7 13 29 10 34.5 -0.6 .      
       1 154 LYS  7 16 52 10 19.2 -1.5 >sigma 
       1 155 ILE  6 24 50 10 20.0 -1.5 >sigma 
       1 156 ALA  3  9 21  7 33.3 -0.7 .      
       1 157 LEU  7 17 42 11 26.2 -1.1 >sigma 
       1 158 TYR  6 58 53 30 56.6  0.7 .      
       1 159 GLY  3 23 28 13 46.4  0.1 .      
       1 160 SER  4 29 16  8 50.0  0.3 .      
       1 161 THR  4 24 20 14 70.0  1.5 >sigma 
    stop_

save_



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