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
392041 1pjz 5820 cing 4-filtered-FRED Wattos check completeness distance


data_1pjz


save_NOE_Completeness
    _NOE_completeness_stats.Sf_category                      NOE_completeness_statistics
    _NOE_completeness_stats.Model_count                      20
    _NOE_completeness_stats.Residue_count                    203
    _NOE_completeness_stats.Total_atom_count                 3097
    _NOE_completeness_stats.Observable_atom_definition       ob_standard
    _NOE_completeness_stats.Observable_atom_count            1090
    _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      39.8
    _NOE_completeness_stats.Constraint_unexpanded_count      3693
    _NOE_completeness_stats.Constraint_count                 3693
    _NOE_completeness_stats.Constraint_exp_unfiltered_count  3529
    _NOE_completeness_stats.Constraint_exceptional_count     0
    _NOE_completeness_stats.Constraint_nonobservable_count   0
    _NOE_completeness_stats.Constraint_intraresidue_count    183
    _NOE_completeness_stats.Constraint_surplus_count         350
    _NOE_completeness_stats.Constraint_observed_count        3160
    _NOE_completeness_stats.Constraint_expected_count        3318
    _NOE_completeness_stats.Constraint_matched_count         1320
    _NOE_completeness_stats.Constraint_unmatched_count       1840
    _NOE_completeness_stats.Constraint_exp_nonobs_count      1998
    _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     1028  933 429 46.0  0.7  .            
       medium-range    884  680 298 43.8  0.3  .            
       long-range     1248 1705 593 34.8 -1.0  >sigma       
       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    72   42    0    0    0    2    8   10    3    13 .   6 58.3 58.3 
       shell 2.00 2.50   373  183    0    0    1    3   29   38   24    57 .  31 49.1 50.6 
       shell 2.50 3.00   577  281    0    0    0    3   27   63   53    89 .  46 48.7 49.5 
       shell 3.00 3.50   855  330    0    0    1    1   17   41   78   140 .  52 38.6 44.5 
       shell 3.50 4.00  1441  484    0    0    0    1   17   53  110   221 .  82 33.6 39.8 
       shell 4.00 4.50  2183  646    0    0    0    0    9   51   99   356 . 131 29.6 35.7 
       shell 4.50 5.00  2968  548    0    0    0    0    3   14   70   287 . 174 18.5 29.7 
       shell 5.00 5.50  3487  408    0    0    0    0    1   10   31   196 . 170 11.7 24.4 
       shell 5.50 6.00  4028  151    0    0    0    0    0    1    4    43 . 103  3.7 19.2 
       shell 6.00 6.50  4685   66    0    0    0    0    0    0    1     2 .  63  1.4 15.2 
       shell 6.50 7.00  5217   16    0    0    0    0    0    0    0     0 .  16  0.3 12.2 
       shell 7.00 7.50  5546    4    0    0    0    0    0    0    0     0 .   4  0.1 10.1 
       shell 7.50 8.00  6422    1    0    0    0    0    0    0    0     0 .   1  0.0  8.3 
       shell 8.00 8.50  6627    0    0    0    0    0    0    0    0     0 .   0  0.0  7.1 
       shell 8.50 9.00  7330    0    0    0    0    0    0    0    0     0 .   0  0.0  6.1 
       sums     .    . 51811 3160    0    0    2   10  111  281  473 1,404 . 879    .    . 
    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   3 HIS  6  0  4  0  0.0 -2.5 >sigma 
       1   4 GLN  7 14 18  6 33.3 -0.4 .      
       1   5 SER  4  3 11  0  0.0 -2.5 >sigma 
       1   6 GLU  5 18 14  2 14.3 -1.6 >sigma 
       1   7 VAL  5 56 49 26 53.1  0.8 .      
       1   8 ASN  6 20 33  8 24.2 -1.0 .      
       1   9 LYS  7 20 19  7 36.8 -0.2 .      
       1  10 ASP  4 23 39 16 41.0  0.1 .      
       1  11 LEU  7 56 77 28 36.4 -0.2 .      
       1  12 GLN  7 44 39 21 53.8  0.9 .      
       1  13 GLN  7 33 25  8 32.0 -0.5 .      
       1  14 TYR  6 53 47 19 40.4  0.0 .      
       1  15 TRP 10 59 64 26 40.6  0.0 .      
       1  16 SER  4 13 15  5 33.3 -0.4 .      
       1  17 SER  4 12 13  2 15.4 -1.5 >sigma 
       1  18 LEU  7 33 33 13 39.4 -0.0 .      
       1  19 ASN  6 14  7  4 57.1  1.1 >sigma 
       1  20 VAL  5 47 34 24 70.6  1.9 >sigma 
       1  21 VAL  5 28 18 12 66.7  1.7 >sigma 
       1  22 PRO  5 18  8  5 62.5  1.4 >sigma 
       1  23 GLY  3 21 11  5 45.5  0.3 .      
       1  24 ALA  3 32 30 21 70.0  1.9 >sigma 
       1  25 ARG  7 34 43 13 30.2 -0.6 .      
       1  26 VAL  5 38 61 24 39.3 -0.0 .      
       1  27 LEU  7 38 71 22 31.0 -0.6 .      
       1  28 VAL  5 25 47 12 25.5 -0.9 .      
       1  29 PRO  5 27 55 18 32.7 -0.4 .      
       1  30 LEU  7 35 58 16 27.6 -0.8 .      
       1  31 CYS  4 21 30  8 26.7 -0.8 .      
       1  32 GLY  3 14 17  8 47.1  0.4 .      
       1  33 LYS  7  6  9  1 11.1 -1.8 >sigma 
       1  34 SER  4  6 15  3 20.0 -1.2 >sigma 
       1  35 GLN  7 22 27  9 33.3 -0.4 .      
       1  36 ASP  4 15 24  8 33.3 -0.4 .      
       1  37 MET  6 16 34  9 26.5 -0.8 .      
       1  38 SER  4  7 16  1  6.3 -2.1 >sigma 
       1  39 TRP 10 60 62 27 43.5  0.2 .      
       1  40 LEU  7 68 63 32 50.8  0.7 .      
       1  41 SER  4 25 22  8 36.4 -0.2 .      
       1  42 GLY  3 14 10  2 20.0 -1.2 >sigma 
       1  43 GLN  7 28 25  8 32.0 -0.5 .      
       1  44 GLY  3 15 13  4 30.8 -0.6 .      
       1  45 TYR  6 57 52 28 53.8  0.9 .      
       1  46 HIS  6 19 23  8 34.8 -0.3 .      
       1  47 VAL  5 42 53 22 41.5  0.1 .      
       1  48 VAL  5 31 50 13 26.0 -0.9 .      
       1  49 GLY  3 16 29  8 27.6 -0.8 .      
       1  50 ALA  3 43 35 19 54.3  0.9 .      
       1  51 GLU  5 38 31 11 35.5 -0.3 .      
       1  52 LEU  7 34 46  9 19.6 -1.3 >sigma 
       1  53 SER  4 30 13 10 76.9  2.3 >sigma 
       1  54 GLU  5 28 18  8 44.4  0.3 .      
       1  55 ALA  3 17 13  7 53.8  0.9 .      
       1  56 ALA  3 40 19 14 73.7  2.1 >sigma 
       1  57 VAL  5 70 49 25 51.0  0.7 .      
       1  58 GLU  5 47 21 13 61.9  1.4 >sigma 
       1  59 ARG  7 50 27 14 51.9  0.7 .      
       1  60 TYR  6 38 39  9 23.1 -1.0 >sigma 
       1  61 PHE  7 72 61 28 45.9  0.4 .      
       1  62 THR  4 41 21 13 61.9  1.4 >sigma 
       1  63 GLU  5 29 25 14 56.0  1.0 .      
       1  64 ARG  7 43 28 13 46.4  0.4 .      
       1  65 GLY  3 25 12  6 50.0  0.6 .      
       1  66 GLU  5 37 15  9 60.0  1.2 >sigma 
       1  67 GLN  7 17 11  7 63.6  1.5 >sigma 
       1  68 PRO  5 29 39 12 30.8 -0.6 .      
       1  69 HIS  6 13 13  5 38.5 -0.1 .      
       1  70 ILE  6 42 36 20 55.6  1.0 .      
       1  71 THR  4 30 25 14 56.0  1.0 .      
       1  72 SER  4 20  8  2 25.0 -0.9 .      
       1  73 GLN  7 28 21  6 28.6 -0.7 .      
       1  74 GLY  3 11  5  2 40.0  0.0 .      
       1  75 ASP  4 12  8  2 25.0 -0.9 .      
       1  76 PHE  7 26 26  7 26.9 -0.8 .      
       1  77 LYS  7 61 43 16 37.2 -0.2 .      
       1  78 VAL  5 47 39 18 46.2  0.4 .      
       1  79 TYR  6 23 64 12 18.8 -1.3 >sigma 
       1  80 ALA  3 27 23 10 43.5  0.2 .      
       1  81 ALA  3 13 25  7 28.0 -0.7 .      
       1  82 PRO  5  8  9  3 33.3 -0.4 .      
       1  83 GLY  3  7  7  3 42.9  0.2 .      
       1  84 ILE  6 36 44 15 34.1 -0.4 .      
       1  85 GLU  5 34 28 11 39.3 -0.0 .      
       1  86 ILE  6 48 64 20 31.3 -0.5 .      
       1  87 TRP 10 71 73 26 35.6 -0.3 .      
       1  88 CYS  4 30 35  8 22.9 -1.1 >sigma 
       1  89 GLY  3 18 25  8 32.0 -0.5 .      
       1  90 ASP  4 17 24  6 25.0 -0.9 .      
       1  91 PHE  7 65 49 28 57.1  1.1 >sigma 
       1  92 PHE  7 23 12  5 41.7  0.1 .      
       1  93 ALA  3 23 21  8 38.1 -0.1 .      
       1  94 LEU  7 54 55 27 49.1  0.6 .      
       1  95 THR  4 33 34 19 55.9  1.0 .      
       1  96 ALA  3 32 46 20 43.5  0.2 .      
       1  97 ARG  7 31 32 14 43.8  0.2 .      
       1  98 ASP  4 30 20 11 55.0  0.9 .      
       1  99 ILE  6 45 57 25 43.9  0.2 .      
       1 100 GLY  3 21 29  8 27.6 -0.8 .      
       1 101 HIS  6  9 17  4 23.5 -1.0 >sigma 
       1 102 CYS  4 14 18  3 16.7 -1.4 >sigma 
       1 103 ALA  3 26 39 17 43.6  0.2 .      
       1 104 ALA  3 38 39 21 53.8  0.9 .      
       1 105 PHE  7 32 65 20 30.8 -0.6 .      
       1 106 TYR  6 32 50 16 32.0 -0.5 .      
       1 107 ASP  4 26 23  9 39.1 -0.1 .      
       1 108 ARG  7 19 32  6 18.8 -1.3 >sigma 
       1 109 ALA  3 19 31  7 22.6 -1.1 >sigma 
       1 110 ALA  3 32 26 16 61.5  1.3 >sigma 
       1 111 MET  6 48 63 25 39.7 -0.0 .      
       1 112 ILE  6 54 77 31 40.3  0.0 .      
       1 113 ALA  3 31 22 13 59.1  1.2 >sigma 
       1 114 LEU  7 45 45 22 48.9  0.6 .      
       1 115 PRO  5  7 24  2  8.3 -2.0 >sigma 
       1 116 ALA  3 31 21 12 57.1  1.1 >sigma 
       1 117 ASP  4 25 12  8 66.7  1.7 >sigma 
       1 118 MET  6 49 39 19 48.7  0.5 .      
       1 119 ARG  7 35 58 14 24.1 -1.0 .      
       1 120 GLU  5 56 39 24 61.5  1.3 >sigma 
       1 121 ARG  7 44 25 14 56.0  1.0 .      
       1 122 TYR  6 28 43 13 30.2 -0.6 .      
       1 123 VAL  5 63 67 29 43.3  0.2 .      
       1 124 GLN  7 42 34 18 52.9  0.8 .      
       1 125 HIS  6 24 18 10 55.6  1.0 .      
       1 126 LEU  7 72 59 30 50.8  0.7 .      
       1 127 GLU  5 46 37 21 56.8  1.0 >sigma 
       1 128 ALA  3 35 18 14 77.8  2.3 >sigma 
       1 129 LEU  7 62 49 28 57.1  1.1 >sigma 
       1 130 MET  6 45 58 22 37.9 -0.1 .      
       1 131 PRO  5 25 46 10 21.7 -1.1 >sigma 
       1 132 GLN  7 20 15  8 53.3  0.8 .      
       1 133 ALA  3 17 17  6 35.3 -0.3 .      
       1 134 CYS  4 28 31 11 35.5 -0.3 .      
       1 135 SER  4 37 25 17 68.0  1.7 >sigma 
       1 136 GLY  3 29 22 10 45.5  0.3 .      
       1 137 LEU  7 57 69 29 42.0  0.1 .      
       1 138 LEU  7 42 67 22 32.8 -0.4 .      
       1 139 ILE  6 31 52 13 25.0 -0.9 .      
       1 140 THR  4 33 45 15 33.3 -0.4 .      
       1 141 LEU  7 44 44 19 43.2  0.2 .      
       1 142 GLU  5 14 28  7 25.0 -0.9 .      
       1 143 TYR  6 13 31  5 16.1 -1.5 >sigma 
       1 144 ASP  4 34 43 14 32.6 -0.5 .      
       1 145 GLN  7 29 31 11 35.5 -0.3 .      
       1 146 ALA  3 24 16 11 68.8  1.8 >sigma 
       1 147 LEU  7 61 45 25 55.6  1.0 .      
       1 148 LEU  7 62 80 32 40.0  0.0 .      
       1 149 GLU  5 22 11  5 45.5  0.3 .      
       1 150 GLY  3  7  6  0  0.0 -2.5 >sigma 
       1 151 PRO  5  0 14  0  0.0 -2.5 >sigma 
       1 152 PRO  5 25 44 12 27.3 -0.8 .      
       1 153 PHE  7  8 14  5 35.7 -0.3 .      
       1 154 SER  4 14 23  3 13.0 -1.7 >sigma 
       1 155 VAL  5 41 44 17 38.6 -0.1 .      
       1 156 PRO  5 16 22  8 36.4 -0.2 .      
       1 157 GLN  7 17 25  6 24.0 -1.0 .      
       1 158 THR  4 21 21 11 52.4  0.8 .      
       1 159 TRP 10 73 84 42 50.0  0.6 .      
       1 160 LEU  7 71 81 32 39.5 -0.0 .      
       1 161 HIS  6 35 20 12 60.0  1.2 >sigma 
       1 162 ARG  7 47 29 18 62.1  1.4 >sigma 
       1 163 VAL  5 68 52 37 71.2  1.9 >sigma 
       1 164 MET  6 41 73 18 24.7 -0.9 .      
       1 165 SER  4 17 17  7 41.2  0.1 .      
       1 166 GLY  3  7  7  2 28.6 -0.7 .      
       1 167 ASN  6 19 21  7 33.3 -0.4 .      
       1 168 TRP 10 78 70 25 35.7 -0.3 .      
       1 169 GLU  5 37 19 12 63.2  1.4 >sigma 
       1 170 VAL  5 40 49 21 42.9  0.2 .      
       1 171 THR  4 25 27 15 55.6  1.0 .      
       1 172 LYS  7  7 17  1  5.9 -2.1 >sigma 
       1 173 VAL  5 30 45 17 37.8 -0.1 .      
       1 174 GLY  3 12 20  7 35.0 -0.3 .      
       1 175 GLY  3 13 12  5 41.7  0.1 .      
       1 176 GLN  7 16 16  4 25.0 -0.9 .      
       1 177 ASP  4 17 10  4 40.0  0.0 .      
       1 178 THR  4 29 19 11 57.9  1.1 >sigma 
       1 179 LEU  7 54 61 27 44.3  0.3 .      
       1 180 HIS  6 16 13  8 61.5  1.3 >sigma 
       1 181 SER  4 12 17  4 23.5 -1.0 >sigma 
       1 182 SER  4  8 15  1  6.7 -2.1 >sigma 
       1 183 ALA  3 14 17  7 41.2  0.1 .      
       1 184 ARG  7 20 28 10 35.7 -0.3 .      
       1 185 GLY  3 23 34 14 41.2  0.1 .      
       1 186 LEU  7 29 25 13 52.0  0.7 .      
       1 187 LYS  7 24 16  7 43.8  0.2 .      
       1 188 ALA  3 41 26 17 65.4  1.6 >sigma 
       1 189 GLY  3 13 13  5 38.5 -0.1 .      
       1 190 LEU  7 61 85 27 31.8 -0.5 .      
       1 191 GLU  5 25 17  9 52.9  0.8 .      
       1 192 ARG  7 32 22 13 59.1  1.2 >sigma 
       1 193 MET  6 28 63 14 22.2 -1.1 >sigma 
       1 194 ASP  4 15 27  4 14.8 -1.6 >sigma 
       1 195 GLU  5 41 28 17 60.7  1.3 >sigma 
       1 196 HIS  6 19 11  4 36.4 -0.2 .      
       1 197 VAL  5 41 55 23 41.8  0.1 .      
       1 198 TYR  6 30 54 15 27.8 -0.8 .      
       1 199 VAL  5 28 46 14 30.4 -0.6 .      
       1 200 LEU  7 69 68 28 41.2  0.1 .      
       1 201 GLU  5 46 26 17 65.4  1.6 >sigma 
       1 202 ARG  7 45 43 13 30.2 -0.6 .      
       1 203 VAL  5 41 19 15 78.9  2.4 >sigma 
    stop_

save_



Please acknowledge these references in publications where the data from this site have been utilized.

Contact the webmaster for help, if required. Tuesday, June 11, 2024 10:08:29 AM GMT (wattos1)