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
424687 2g0q 7007 cing 4-filtered-FRED Wattos check completeness distance


data_2g0q


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    173
    _NOE_completeness_stats.Total_atom_count                 2422
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            852
    _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      43.4
    _NOE_completeness_stats.Constraint_unexpanded_count      1920
    _NOE_completeness_stats.Constraint_count                 1920
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  2156
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   5
    _NOE_completeness_stats.Constraint_intraresidue_count    475
    _NOE_completeness_stats.Constraint_surplus_count         185
    _NOE_completeness_stats.Constraint_observed_count        1255
    _NOE_completeness_stats.Constraint_expected_count        1994
    _NOE_completeness_stats.Constraint_matched_count         866
    _NOE_completeness_stats.Constraint_unmatched_count       389
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1128
    _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     460 674 322 47.8  0.9  .            
       medium-range   243 393 151 38.4 -0.8  .            
       long-range     552 927 393 42.4 -0.1  .            
       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    26   22    0    3    6    8    5    0    0    0 . 0 84.6 84.6 
       shell 2.00 2.50   220  129    0    6   46   51   23    3    0    0 . 0 58.6 61.4 
       shell 2.50 3.00   341  215    0    2   30   82   71   23    7    0 . 0 63.0 62.4 
       shell 3.00 3.50   538  231    0    2   13   53   90   55   18    0 . 0 42.9 53.1 
       shell 3.50 4.00   869  269    0    0    5   47   97   93   20    7 . 0 31.0 43.4 
       shell 4.00 4.50  1387  224    0    0    0    7   61   87   56   13 . 0 16.1 32.2 
       shell 4.50 5.00  1933  119    0    0    0    0   10   61   44    4 . 0  6.2 22.8 
       shell 5.00 5.50  2344   42    0    0    0    1    1    9   27    4 . 0  1.8 16.3 
       shell 5.50 6.00  2713    4    0    0    0    0    0    0    4    0 . 0  0.1 12.1 
       shell 6.00 6.50  3042    0    0    0    0    0    0    0    0    0 . 0  0.0  9.4 
       shell 6.50 7.00  3285    0    0    0    0    0    0    0    0    0 . 0  0.0  7.5 
       shell 7.00 7.50  3580    0    0    0    0    0    0    0    0    0 . 0  0.0  6.2 
       shell 7.50 8.00  3827    0    0    0    0    0    0    0    0    0 . 0  0.0  5.2 
       shell 8.00 8.50  4155    0    0    0    0    0    0    0    0    0 . 0  0.0  4.4 
       shell 8.50 9.00  4342    0    0    0    0    0    0    0    0    0 . 0  0.0  3.8 
       sums     .    . 32602 1255    0   13  100  249  358  331  176   28 . 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  10 CYS  4  0  2  0  0.0 -2.2 >sigma 
       1  11 SER  4  0  7  0  0.0 -2.2 >sigma 
       1  12 SER  4  0  8  0  0.0 -2.2 >sigma 
       1  13 ASP  4  0  9  0  0.0 -2.2 >sigma 
       1  14 SER  4  2  7  2 28.6 -0.7 .      
       1  15 LEU  7  6  7  3 42.9  0.1 .      
       1  16 GLN  7  7  9  4 44.4  0.2 .      
       1  17 LEU  7 24 25 15 60.0  1.0 >sigma 
       1  18 HIS  6 30 30 18 60.0  1.0 >sigma 
       1  19 ASN  6 23 37 17 45.9  0.3 .      
       1  20 VAL  5 23 48 17 35.4 -0.3 .      
       1  21 PHE  7 55 75 38 50.7  0.5 .      
       1  22 VAL  5 35 43 23 53.5  0.7 .      
       1  23 TYR  6  9 34  6 17.6 -1.3 >sigma 
       1  24 GLY  3  0 18  0  0.0 -2.2 >sigma 
       1  25 SER  4  0 10  0  0.0 -2.2 >sigma 
       1  26 PHE  7 33 51 24 47.1  0.3 .      
       1  27 GLN  7 15 19  9 47.4  0.3 .      
       1  28 ASP  4 13 15  8 53.3  0.7 .      
       1  29 PRO  5 21 23 15 65.2  1.3 >sigma 
       1  30 ASP  4  9 15  8 53.3  0.7 .      
       1  31 VAL  5 17 26 12 46.2  0.3 .      
       1  32 ILE  6 33 62 19 30.6 -0.6 .      
       1  33 ASN  6 25 20 12 60.0  1.0 >sigma 
       1  34 VAL  5 17 16 12 75.0  1.8 >sigma 
       1  35 MET  6 28 45 18 40.0 -0.1 .      
       1  36 LEU  7 16 45  9 20.0 -1.2 >sigma 
       1  37 ASP  4  9 16  8 50.0  0.5 .      
       1  38 ARG  7 14 15 11 73.3  1.8 >sigma 
       1  39 THR  4 19 24 12 50.0  0.5 .      
       1  40 PRO  5 10 40  8 20.0 -1.2 >sigma 
       1  41 GLU  5  6 12  4 33.3 -0.4 .      
       1  42 ILE  6 31 37 22 59.5  1.0 .      
       1  43 VAL  5 29 38 19 50.0  0.5 .      
       1  44 SER  4 19 20 11 55.0  0.8 .      
       1  45 ALA  3 41 34 27 79.4  2.1 >sigma 
       1  46 THR  4 29 32 20 62.5  1.2 >sigma 
       1  47 LEU  7 50 71 36 50.7  0.5 .      
       1  48 PRO  5 19 27 16 59.3  1.0 .      
       1  49 GLY  3  6 13  5 38.5 -0.1 .      
       1  50 PHE  7 46 58 35 60.3  1.0 >sigma 
       1  51 GLN  7 27 37 22 59.5  1.0 .      
       1  52 ARG  7 14 29 13 44.8  0.2 .      
       1  53 PHE  7 26 38 17 44.7  0.2 .      
       1  54 ARG  7 20 21 11 52.4  0.6 .      
       1  55 LEU  7  0 13  0  0.0 -2.2 >sigma 
       1  56 LYS  7  0 11  0  0.0 -2.2 >sigma 
       1  57 GLY  3  0 10  0  0.0 -2.2 >sigma 
       1  58 ARG  7  5 17  4 23.5 -1.0 .      
       1  59 LEU  7 32 48 22 45.8  0.3 .      
       1  60 TYR  6  7 20  5 25.0 -0.9 .      
       1  61 PRO  5  1 15  1  6.7 -1.9 >sigma 
       1  62 CYS  4 16 21  8 38.1 -0.2 .      
       1  63 ILE  6 35 66 28 42.4  0.1 .      
       1  64 VAL  5 26 48 21 43.8  0.1 .      
       1  65 PRO  5 16 36 14 38.9 -0.1 .      
       1  66 SER  4 14 24 12 50.0  0.5 .      
       1  67 GLU  5  3  8  2 25.0 -0.9 .      
       1  68 LYS  7  7 10  3 30.0 -0.6 .      
       1  69 GLY  3 10 13  4 30.8 -0.6 .      
       1  70 GLU  5 18 20 13 65.0  1.3 >sigma 
       1  71 VAL  5 34 59 25 42.4  0.1 .      
       1  72 HIS  6 11 14  8 57.1  0.9 .      
       1  73 GLY  3 10 14  6 42.9  0.1 .      
       1  74 LYS  7 20 34 16 47.1  0.3 .      
       1  75 VAL  5 40 61 29 47.5  0.3 .      
       1  76 LEU  7 18 58 12 20.7 -1.1 >sigma 
       1  77 MET  6 18 41 16 39.0 -0.1 .      
       1  78 GLY  3 20 20 12 60.0  1.0 >sigma 
       1  79 VAL  5 28 47 16 34.0 -0.4 .      
       1  80 THR  4 15 19 10 52.6  0.6 .      
       1  81 SER  4 12 14  8 57.1  0.9 .      
       1  82 ASP  4  7 15  7 46.7  0.3 .      
       1  83 GLU  5 18 31 12 38.7 -0.1 .      
       1  84 LEU  7 33 52 24 46.2  0.3 .      
       1  85 GLU  5 12 18 10 55.6  0.8 .      
       1  86 ASN  6 25 24 12 50.0  0.5 .      
       1  87 LEU  7 28 48 17 35.4 -0.3 .      
       1  88 ASP  4 16 21  9 42.9  0.1 .      
       1  89 ALA  3 14 12  7 58.3  0.9 .      
       1  90 VAL  5 23 32 18 56.3  0.8 .      
       1  91 GLU  5 13 34 12 35.3 -0.3 .      
       1  92 GLY  3  6 14  4 28.6 -0.7 .      
       1  93 ASN  6  2 11  2 18.2 -1.3 >sigma 
       1  94 GLU  5 10 15  7 46.7  0.3 .      
       1  95 TYR  6 35 50 24 48.0  0.4 .      
       1  96 GLU  5 22 28 13 46.4  0.3 .      
       1  97 ARG  7 23 38 14 36.8 -0.2 .      
       1  98 VAL  5 30 32 18 56.3  0.8 .      
       1  99 THR  4 17 19 13 68.4  1.5 >sigma 
       1 100 VAL  5 33 45 24 53.3  0.7 .      
       1 101 GLY  3 13 15  9 60.0  1.0 >sigma 
       1 102 ILE  6 45 71 31 43.7  0.1 .      
       1 103 VAL  5 29 37 23 62.2  1.1 >sigma 
       1 104 ARG  7 30 49 22 44.9  0.2 .      
       1 105 GLU  5 19 20 12 60.0  1.0 >sigma 
       1 106 ASP  4 13 21  9 42.9  0.1 .      
       1 107 ASN  6 19 17 11 64.7  1.3 >sigma 
       1 108 SER  4  7  9  4 44.4  0.2 .      
       1 109 GLU  5 16 18 12 66.7  1.4 >sigma 
       1 110 LYS  7 14 21 13 61.9  1.1 >sigma 
       1 111 MET  6 23 38 21 55.3  0.8 .      
       1 112 ALA  3 20 16 14 87.5  2.5 >sigma 
       1 113 VAL  5 25 57 22 38.6 -0.1 .      
       1 114 LYS  7 28 43 18 41.9  0.0 .      
       1 115 THR  4 34 41 26 63.4  1.2 >sigma 
       1 116 TYR  6 29 53 19 35.8 -0.3 .      
       1 117 MET  6 29 48 20 41.7  0.0 .      
       1 118 TRP 10 33 58 19 32.8 -0.5 .      
       1 119 ILE  6 26 27 12 44.4  0.2 .      
       1 120 ASN  6 14 22  8 36.4 -0.3 .      
       1 121 LYS  7 12 40  7 17.5 -1.3 >sigma 
       1 122 ALA  3  6 12  5 41.7  0.0 .      
       1 123 ASP  4 18 24 14 58.3  0.9 .      
       1 124 PRO  5  6  8  3 37.5 -0.2 .      
       1 125 ASP  4  8 13  7 53.8  0.7 .      
       1 126 MET  6 23 40 18 45.0  0.2 .      
       1 127 PHE  7  2 10  1 10.0 -1.7 >sigma 
       1 128 GLY  3 11  9  6 66.7  1.4 >sigma 
       1 129 GLU  5  5  7  3 42.9  0.1 .      
       1 130 TRP 10 16 21 10 47.6  0.4 .      
       1 131 ASN  6  2 11  1  9.1 -1.7 >sigma 
       1 132 PHE  7  8 17  7 41.2  0.0 .      
       1 133 GLU  5 10 16  9 56.3  0.8 .      
       1 134 GLU  5 11 21  8 38.1 -0.2 .      
       1 135 TRP 10 20 20 11 55.0  0.8 .      
       1 136 LYS  7 10 17  6 35.3 -0.3 .      
       1 137 ARG  7 15 25 10 40.0 -0.1 .      
       1 138 LEU  7 25 29 16 55.2  0.8 .      
       1 139 HIS  6 11 13  4 30.8 -0.6 .      
       1 140 LYS  7 12 30  9 30.0 -0.6 .      
       1 141 LYS  7  8 20  6 30.0 -0.6 .      
       1 142 LYS  7  7 16  4 25.0 -0.9 .      
       1 143 PHE  7 12 20  8 40.0 -0.1 .      
       1 144 ILE  6 26 48 21 43.8  0.1 .      
       1 145 GLU  5 10 19  6 31.6 -0.5 .      
       1 146 THR  4 12 18  8 44.4  0.2 .      
       1 147 PHE  7 24 32 19 59.4  1.0 .      
       1 148 LYS  7  9 26  8 30.8 -0.6 .      
       1 149 LYS  7  7 21  3 14.3 -1.5 >sigma 
       1 150 ILE  6 23 34 16 47.1  0.3 .      
       1 151 MET  6  4 19  3 15.8 -1.4 >sigma 
       1 152 GLU  5  4 15  2 13.3 -1.5 >sigma 
       1 153 CYS  4 11 14  6 42.9  0.1 .      
       1 154 LYS  7 10 18  7 38.9 -0.1 .      
       1 155 LYS  7  4 12  4 33.3 -0.4 .      
       1 156 LYS  7  2 12  2 16.7 -1.3 >sigma 
       1 157 PRO  5  1  9  1 11.1 -1.6 >sigma 
       1 158 GLN  7  0  3  0  0.0 -2.2 >sigma 
    stop_

save_



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