NMR Restraints Grid

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

image mrblock_id pdb_id bmrb_id cing in_recoord in_dress stage program type subtype subsubtype
370177 1blr 4186 cing recoord dress 4-filtered-FRED Wattos check completeness distance


data_1blr


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      22
    _NOE_completeness_stats.Residue_count                    137
    _NOE_completeness_stats.Total_atom_count                 2197
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            766
    _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      39.7
    _NOE_completeness_stats.Constraint_unexpanded_count      2351
    _NOE_completeness_stats.Constraint_count                 2351
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2307
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   112
    _NOE_completeness_stats.Constraint_intraresidue_count    621
    _NOE_completeness_stats.Constraint_surplus_count         43
    _NOE_completeness_stats.Constraint_observed_count        1575
    _NOE_completeness_stats.Constraint_expected_count        2272
    _NOE_completeness_stats.Constraint_matched_count         901
    _NOE_completeness_stats.Constraint_unmatched_count       674
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1371
    _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     538  626 339 54.2  1.0  >sigma       
       medium-range   240  386 117 30.3 -0.7  .            
       long-range     797 1260 445 35.3 -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    88   51    0    9    8    9    6    9    6    0 .   4 58.0 58.0 
       shell 2.00 2.50   286  164    0   60   12   22   12   15   26    0 .  17 57.3 57.5 
       shell 2.50 3.00   366  172    0   24   17   24   13   23   47    0 .  24 47.0 52.3 
       shell 3.00 3.50   578  207    0    1   18   40   11   31   62    4 .  40 35.8 45.1 
       shell 3.50 4.00   954  307    0    0    0   51   15   38  122    1 .  80 32.2 39.7 
       shell 4.00 4.50  1366  224    0    0    0    0    6   11  125    5 .  77 16.4 30.9 
       shell 4.50 5.00  1947  210    0    0    0    0    0    0   98   10 . 102 10.8 23.9 
       shell 5.00 5.50  2207  170    0    0    0    0    0    0   56    6 . 108  7.7 19.3 
       shell 5.50 6.00  2635   58    0    0    0    0    0    0    0    8 .  50  2.2 15.0 
       shell 6.00 6.50  2869   11    0    0    0    0    0    0    0    0 .  11  0.4 11.8 
       shell 6.50 7.00  3269    1    0    0    0    0    0    0    0    0 .   1  0.0  9.5 
       shell 7.00 7.50  3526    0    0    0    0    0    0    0    0    0 .   0  0.0  7.8 
       shell 7.50 8.00  3716    0    0    0    0    0    0    0    0    0 .   0  0.0  6.6 
       shell 8.00 8.50  3902    0    0    0    0    0    0    0    0    0 .   0  0.0  5.7 
       shell 8.50 9.00  4208    0    0    0    0    0    0    0    0    0 .   0  0.0  4.9 
       sums     .    . 31917 1575    0   94   55  146   63  127  542   34 . 514    .    . 
    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 PRO  5  9 28  4 14.3 -1.2 >sigma 
       1   2 ASN  6 10 22  4 18.2 -1.0 >sigma 
       1   3 PHE  7 83 84 51 60.7  1.1 >sigma 
       1   4 SER  4 16 21  9 42.9  0.2 .      
       1   5 GLY  3 16 12  6 50.0  0.6 .      
       1   6 ASN  6 24 26 15 57.7  1.0 .      
       1   7 TRP 10 74 84 34 40.5  0.1 .      
       1   8 LYS  7 29 47 14 29.8 -0.4 .      
       1   9 ILE  6 15 36  6 16.7 -1.1 >sigma 
       1  10 ILE  6  9 49  5 10.2 -1.4 >sigma 
       1  11 ARG  7  7 23  2  8.7 -1.5 >sigma 
       1  12 SER  4 11 19  5 26.3 -0.6 .      
       1  13 GLU  5  3  8  1 12.5 -1.3 >sigma 
       1  14 ASN  6 21 27 11 40.7  0.1 .      
       1  15 PHE  7 25 40 16 40.0  0.1 .      
       1  16 GLU  5 13 32  5 15.6 -1.2 >sigma 
       1  17 GLU  5 16 29 11 37.9 -0.0 .      
       1  18 LEU  7 43 77 24 31.2 -0.4 .      
       1  19 LEU  7 34 70 21 30.0 -0.4 .      
       1  20 LYS  7 25 41 16 39.0  0.0 .      
       1  21 VAL  5 32 38 15 39.5  0.0 .      
       1  22 LEU  7 17 46 12 26.1 -0.6 .      
       1  23 GLY  3 18 12  8 66.7  1.4 >sigma 
       1  24 VAL  5 20 38 10 26.3 -0.6 .      
       1  25 ASN  6 12 14  9 64.3  1.3 >sigma 
       1  26 VAL  5 17 13  8 61.5  1.2 >sigma 
       1  27 MET  6 20 43 11 25.6 -0.7 .      
       1  28 LEU  7 18 32  9 28.1 -0.5 .      
       1  29 ARG  7  4 28  2  7.1 -1.6 >sigma 
       1  30 LYS  7 12 42  6 14.3 -1.2 >sigma 
       1  31 ILE  6  7 14  3 21.4 -0.9 .      
       1  32 ALA  3  1 13  1  7.7 -1.6 >sigma 
       1  33 VAL  5 14 29 10 34.5 -0.2 .      
       1  34 ALA  3  1  9  0  0.0 -2.0 >sigma 
       1  35 ALA  3  0  7  0  0.0 -2.0 >sigma 
       1  36 ALA  3  0  6  0  0.0 -2.0 >sigma 
       1  37 SER  4  0  7  0  0.0 -2.0 >sigma 
       1  38 LYS  7  0  9  0  0.0 -2.0 >sigma 
       1  39 PRO  5  0 21  0  0.0 -2.0 >sigma 
       1  40 ALA  3  9 15  4 26.7 -0.6 .      
       1  41 VAL  5 26 43 14 32.6 -0.3 .      
       1  42 GLU  5 27 41 17 41.5  0.1 .      
       1  43 ILE  6 45 77 29 37.7 -0.0 .      
       1  44 LYS  7 27 37 18 48.6  0.5 .      
       1  45 GLN  7 15 41 11 26.8 -0.6 .      
       1  46 GLU  5 10 14  8 57.1  0.9 .      
       1  47 GLY  3  5 10  3 30.0 -0.4 .      
       1  48 ASP  4 23 11 10 90.9  2.7 >sigma 
       1  49 THR  4 24 26 16 61.5  1.2 >sigma 
       1  50 PHE  7 57 66 32 48.5  0.5 .      
       1  51 TYR  6 57 57 37 64.9  1.3 >sigma 
       1  52 ILE  6 28 69 17 24.6 -0.7 .      
       1  53 LYS  7 18 40 11 27.5 -0.6 .      
       1  54 THR  4 13 22  8 36.4 -0.1 .      
       1  55 SER  4 16 19  7 36.8 -0.1 .      
       1  56 THR  4  5 15  3 20.0 -0.9 .      
       1  57 THR  4  8 14  4 28.6 -0.5 .      
       1  58 VAL  5  5 13  2 15.4 -1.2 >sigma 
       1  59 ARG  7  1  8  0  0.0 -2.0 >sigma 
       1  60 THR  4  9 22  4 18.2 -1.0 >sigma 
       1  61 THR  4  5  8  3 37.5 -0.1 .      
       1  62 GLU  5 13 29 10 34.5 -0.2 .      
       1  63 ILE  6 31 48 23 47.9  0.5 .      
       1  64 ASN  6 24 16 13 81.3  2.2 >sigma 
       1  65 PHE  7 77 68 48 70.6  1.6 >sigma 
       1  66 LYS  7 24 30 12 40.0  0.1 .      
       1  67 VAL  5 53 61 34 55.7  0.9 .      
       1  68 GLY  3  6 16  6 37.5 -0.1 .      
       1  69 GLU  5 11 19  9 47.4  0.4 .      
       1  70 GLU  5 22 36 13 36.1 -0.1 .      
       1  71 PHE  7 52 53 31 58.5  1.0 >sigma 
       1  72 GLU  5 26 16 12 75.0  1.9 >sigma 
       1  73 GLU  5 18 13 10 76.9  2.0 >sigma 
       1  74 GLN  7 16 17 12 70.6  1.6 >sigma 
       1  75 THR  4 17 21 10 47.6  0.5 .      
       1  76 VAL  5  5 12  4 33.3 -0.3 .      
       1  77 ASP  4  1  9  1 11.1 -1.4 >sigma 
       1  78 GLY  3  4  5  4 80.0  2.1 >sigma 
       1  79 ARG  7 11 21  8 38.1 -0.0 .      
       1  80 PRO  5 13 25 12 48.0  0.5 .      
       1  81 CYS  4 28 27 17 63.0  1.2 >sigma 
       1  82 LYS  7 38 56 22 39.3  0.0 .      
       1  83 SER  4 27 30 16 53.3  0.8 .      
       1  84 LEU  7 31 44 16 36.4 -0.1 .      
       1  85 VAL  5 55 58 38 65.5  1.4 >sigma 
       1  86 LYS  7 25 39 14 35.9 -0.1 .      
       1  87 TRP 10 75 65 45 69.2  1.6 >sigma 
       1  88 GLU  5 18 30 11 36.7 -0.1 .      
       1  89 SER  4 18 18 12 66.7  1.4 >sigma 
       1  90 GLU  5 14 22  8 36.4 -0.1 .      
       1  91 ASN  6 32 33 17 51.5  0.7 .      
       1  92 LYS  7 29 59 16 27.1 -0.6 .      
       1  93 MET  6 54 58 32 55.2  0.8 .      
       1  94 VAL  5 47 38 19 50.0  0.6 .      
       1  95 CYS  4 36 33 23 69.7  1.6 >sigma 
       1  96 GLU  5 22 17 10 58.8  1.0 >sigma 
       1  97 GLN  7 27 42 19 45.2  0.3 .      
       1  98 LYS  7 14 47  7 14.9 -1.2 >sigma 
       1  99 LEU  7 39 61 19 31.1 -0.4 .      
       1 100 LEU  7 22 42 14 33.3 -0.3 .      
       1 101 LYS  7 13 17  8 47.1  0.4 .      
       1 102 GLY  3 14 27  9 33.3 -0.3 .      
       1 103 GLU  5  6 15  5 33.3 -0.3 .      
       1 104 GLY  3  7 12  7 58.3  1.0 >sigma 
       1 105 PRO  5 13 26 10 38.5 -0.0 .      
       1 106 LYS  7 19 41 12 29.3 -0.5 .      
       1 107 THR  4 31 28 17 60.7  1.1 >sigma 
       1 108 SER  4 23 27 15 55.6  0.9 .      
       1 109 TRP 10 94 86 58 67.4  1.5 >sigma 
       1 110 THR  4 32 34 17 50.0  0.6 .      
       1 111 ARG  7 40 83 20 24.1 -0.7 .      
       1 112 GLU  5 32 46 17 37.0 -0.1 .      
       1 113 LEU  7 67 70 35 50.0  0.6 .      
       1 114 THR  4 10 19  6 31.6 -0.4 .      
       1 115 ASN  6  8 13  2 15.4 -1.2 >sigma 
       1 116 ASP  4 13  9  5 55.6  0.9 .      
       1 117 GLY  3 16 22  6 27.3 -0.6 .      
       1 118 GLU  5 21 28 12 42.9  0.2 .      
       1 119 LEU  7 45 74 22 29.7 -0.5 .      
       1 120 ILE  6 28 38 13 34.2 -0.2 .      
       1 121 LEU  7 29 63 14 22.2 -0.8 .      
       1 122 THR  4 27 31 16 51.6  0.7 .      
       1 123 MET  6 29 39 22 56.4  0.9 .      
       1 124 THR  4 40 28 19 67.9  1.5 >sigma 
       1 125 ALA  3 25 28 17 60.7  1.1 >sigma 
       1 126 ASP  4 23 28 13 46.4  0.4 .      
       1 127 ASP  4 13 24  6 25.0 -0.7 .      
       1 128 VAL  5 31 59 21 35.6 -0.2 .      
       1 129 VAL  5 37 43 22 51.2  0.6 .      
       1 130 CYS  4 20 22 12 54.5  0.8 .      
       1 131 THR  4 16 23  7 30.4 -0.4 .      
       1 132 ARG  7 24 34 12 35.3 -0.2 .      
       1 133 VAL  5 23 43 12 27.9 -0.5 .      
       1 134 TYR  6 27 59 10 16.9 -1.1 >sigma 
       1 135 VAL  5 37 46 17 37.0 -0.1 .      
       1 136 ARG  7 17 37  9 24.3 -0.7 .      
       1 137 GLU  5 16 24  8 33.3 -0.3 .      
    stop_

save_



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Contact the webmaster for help, if required. Wednesday, November 25, 2020 1:42:43 PM GMT (wattos1)