NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | program | type | subtype | subsubtype |
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387741 |
1mm4   |
5557 | cing | recoord | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1mm4
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 170
_NOE_completeness_stats.Total_atom_count 2768
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 972
_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 6.2
_NOE_completeness_stats.Constraint_unexpanded_count 147
_NOE_completeness_stats.Constraint_count 147
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1050
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 147
_NOE_completeness_stats.Constraint_expected_count 1050
_NOE_completeness_stats.Constraint_matched_count 65
_NOE_completeness_stats.Constraint_unmatched_count 82
_NOE_completeness_stats.Constraint_exp_nonobs_count 985
_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 65 618 30 4.9 -0.9 .
medium-range 33 76 5 6.6 -0.0 .
long-range 49 356 30 8.4 0.9 .
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 3 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 109 1 0 0 0 0 0 0 0 0 . 1 0.9 0.9
shell 2.50 3.00 156 28 0 0 0 18 0 0 5 0 . 5 17.9 10.8
shell 3.00 3.50 270 26 0 0 0 15 0 0 4 0 . 7 9.6 10.2
shell 3.50 4.00 512 10 0 0 0 1 0 0 4 0 . 5 2.0 6.2
shell 4.00 4.50 864 46 0 0 0 0 0 0 2 0 . 44 5.3 5.8
shell 4.50 5.00 1379 22 0 0 0 0 0 0 0 0 . 22 1.6 4.0
shell 5.00 5.50 1894 13 0 0 0 0 0 0 0 0 . 13 0.7 2.8
shell 5.50 6.00 2140 1 0 0 0 0 0 0 0 0 . 1 0.0 2.0
shell 6.00 6.50 2504 0 0 0 0 0 0 0 0 0 . 0 0.0 1.5
shell 6.50 7.00 2796 0 0 0 0 0 0 0 0 0 . 0 0.0 1.2
shell 7.00 7.50 2770 0 0 0 0 0 0 0 0 0 . 0 0.0 1.0
shell 7.50 8.00 3066 0 0 0 0 0 0 0 0 0 . 0 0.0 0.8
shell 8.00 8.50 3142 0 0 0 0 0 0 0 0 0 . 0 0.0 0.7
shell 8.50 9.00 3464 0 0 0 0 0 0 0 0 0 . 0 0.0 0.6
sums . . 25069 147 0 0 0 34 0 0 15 0 . 98 . .
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 MET 6 0 4 0 0.0 -0.9 .
1 2 ASN 6 0 11 0 0.0 -0.9 .
1 3 ALA 3 2 12 1 8.3 0.3 .
1 4 ASP 4 3 13 3 23.1 2.4 >sigma
1 5 GLU 5 5 12 2 16.7 1.5 >sigma
1 6 TRP 10 5 14 3 21.4 2.2 >sigma
1 7 MET 6 4 14 2 14.3 1.2 >sigma
1 8 THR 4 5 14 2 14.3 1.2 >sigma
1 9 THR 4 4 13 2 15.4 1.3 >sigma
1 10 PHE 7 3 15 2 13.3 1.0 >sigma
1 11 ARG 7 1 16 1 6.3 0.0 .
1 12 GLU 5 0 14 0 0.0 -0.9 .
1 13 ASN 6 2 15 2 13.3 1.0 >sigma
1 14 ILE 6 4 18 2 11.1 0.7 .
1 15 ALA 3 5 18 3 16.7 1.5 >sigma
1 16 GLN 7 5 16 3 18.8 1.8 >sigma
1 17 THR 4 6 11 2 18.2 1.7 >sigma
1 18 TRP 10 5 12 3 25.0 2.7 >sigma
1 19 GLN 7 4 12 2 16.7 1.5 >sigma
1 20 GLN 7 3 11 1 9.1 0.4 .
1 21 PRO 5 0 8 0 0.0 -0.9 .
1 22 GLU 5 2 7 1 14.3 1.2 >sigma
1 23 HIS 6 2 8 1 12.5 0.9 .
1 24 TYR 6 1 14 1 7.1 0.1 .
1 25 ASP 4 1 13 1 7.7 0.2 .
1 26 LEU 7 1 19 1 5.3 -0.1 .
1 27 TYR 6 2 27 1 3.7 -0.3 .
1 28 ILE 6 2 17 1 5.9 -0.0 .
1 29 PRO 5 0 13 0 0.0 -0.9 .
1 30 ALA 3 1 12 1 8.3 0.3 .
1 31 ILE 6 1 7 1 14.3 1.2 >sigma
1 32 THR 4 0 8 0 0.0 -0.9 .
1 33 TRP 10 0 8 0 0.0 -0.9 .
1 34 HIS 6 0 8 0 0.0 -0.9 .
1 35 ALA 3 1 7 1 14.3 1.2 >sigma
1 36 ARG 7 1 8 1 12.5 0.9 .
1 37 PHE 7 0 9 0 0.0 -0.9 .
1 38 ALA 3 1 6 0 0.0 -0.9 .
1 39 TYR 6 2 6 0 0.0 -0.9 .
1 40 ASP 4 1 6 0 0.0 -0.9 .
1 41 LYS 7 0 7 0 0.0 -0.9 .
1 42 GLU 5 0 10 0 0.0 -0.9 .
1 43 LYS 7 0 10 0 0.0 -0.9 .
1 44 THR 4 0 9 0 0.0 -0.9 .
1 45 ASP 4 1 8 1 12.5 0.9 .
1 46 ARG 7 1 9 1 11.1 0.7 .
1 47 TYR 6 0 8 0 0.0 -0.9 .
1 48 ASN 6 0 6 0 0.0 -0.9 .
1 49 GLU 5 0 6 0 0.0 -0.9 .
1 50 ARG 7 0 9 0 0.0 -0.9 .
1 51 PRO 5 0 9 0 0.0 -0.9 .
1 52 TRP 10 1 6 0 0.0 -0.9 .
1 53 GLY 3 0 9 0 0.0 -0.9 .
1 54 GLY 3 1 9 1 11.1 0.7 .
1 55 GLY 3 2 17 1 5.9 -0.0 .
1 56 PHE 7 4 12 1 8.3 0.3 .
1 57 GLY 3 2 16 1 6.3 0.0 .
1 58 LEU 7 1 14 1 7.1 0.1 .
1 59 SER 4 2 10 0 0.0 -0.9 .
1 60 ARG 7 2 16 1 6.3 0.0 .
1 61 TRP 10 2 9 0 0.0 -0.9 .
1 62 ASP 4 5 17 1 5.9 -0.0 .
1 63 GLU 5 3 8 1 12.5 0.9 .
1 64 LYS 7 4 12 3 25.0 2.7 >sigma
1 65 GLY 3 4 7 2 28.6 3.2 >sigma
1 66 ASN 6 4 15 3 20.0 2.0 >sigma
1 67 TRP 10 3 12 1 8.3 0.3 .
1 68 HIS 6 5 14 1 7.1 0.1 .
1 69 GLY 3 3 8 1 12.5 0.9 .
1 70 LEU 7 3 17 1 5.9 -0.0 .
1 71 TYR 6 2 21 1 4.8 -0.2 .
1 72 ALA 3 2 16 1 6.3 0.0 .
1 73 MET 6 3 22 1 4.5 -0.2 .
1 74 ALA 3 1 17 1 5.9 -0.0 .
1 75 PHE 7 1 9 1 11.1 0.7 .
1 76 LYS 7 1 12 0 0.0 -0.9 .
1 77 ASP 4 2 12 0 0.0 -0.9 .
1 78 SER 4 1 7 1 14.3 1.2 >sigma
1 79 TRP 10 3 10 2 20.0 2.0 >sigma
1 80 ASN 6 3 10 2 20.0 2.0 >sigma
1 81 LYS 7 3 9 1 11.1 0.7 .
1 82 TRP 10 0 13 0 0.0 -0.9 .
1 83 GLU 5 1 10 1 10.0 0.6 .
1 84 PRO 5 0 11 0 0.0 -0.9 .
1 85 ILE 6 1 24 1 4.2 -0.3 .
1 86 ALA 3 2 18 1 5.6 -0.1 .
1 87 GLY 3 2 13 1 7.7 0.2 .
1 88 TYR 6 2 18 1 5.6 -0.1 .
1 89 GLY 3 3 14 1 7.1 0.1 .
1 90 TRP 10 2 9 1 11.1 0.7 .
1 91 GLU 5 4 16 1 6.3 0.0 .
1 92 SER 4 4 11 1 9.1 0.4 .
1 93 THR 4 4 9 0 0.0 -0.9 .
1 94 TRP 10 4 9 1 11.1 0.7 .
1 95 ARG 7 1 9 0 0.0 -0.9 .
1 96 PRO 5 0 12 0 0.0 -0.9 .
1 97 LEU 7 2 9 1 11.1 0.7 .
1 98 ALA 3 2 7 2 28.6 3.2 >sigma
1 99 ASP 4 5 8 2 25.0 2.7 >sigma
1 100 GLU 5 3 8 2 25.0 2.7 >sigma
1 101 ASN 6 3 9 2 22.2 2.3 >sigma
1 102 PHE 7 4 9 1 11.1 0.7 .
1 103 HIS 6 5 11 1 9.1 0.4 .
1 104 LEU 7 4 15 1 6.7 0.1 .
1 105 GLY 3 5 15 1 6.7 0.1 .
1 106 LEU 7 5 14 1 7.1 0.1 .
1 107 GLY 3 4 15 1 6.7 0.1 .
1 108 PHE 7 4 17 1 5.9 -0.0 .
1 109 THR 4 3 19 1 5.3 -0.1 .
1 110 ALA 3 2 19 1 5.3 -0.1 .
1 111 GLY 3 1 13 1 7.7 0.2 .
1 112 VAL 5 1 27 1 3.7 -0.3 .
1 113 THR 4 1 20 1 5.0 -0.2 .
1 114 ALA 3 0 11 0 0.0 -0.9 .
1 115 ARG 7 0 6 0 0.0 -0.9 .
1 116 ASP 4 0 8 0 0.0 -0.9 .
1 117 ASN 6 0 8 0 0.0 -0.9 .
1 118 TRP 10 0 8 0 0.0 -0.9 .
1 119 ASN 6 0 8 0 0.0 -0.9 .
1 120 TYR 6 0 9 0 0.0 -0.9 .
1 121 ILE 6 0 11 0 0.0 -0.9 .
1 122 PRO 5 0 20 0 0.0 -0.9 .
1 123 LEU 7 1 14 1 7.1 0.1 .
1 124 PRO 5 0 16 0 0.0 -0.9 .
1 125 VAL 5 1 13 1 7.7 0.2 .
1 126 LEU 7 0 13 0 0.0 -0.9 .
1 127 LEU 7 1 14 1 7.1 0.1 .
1 128 PRO 5 0 24 0 0.0 -0.9 .
1 129 LEU 7 1 28 1 3.6 -0.4 .
1 130 ALA 3 1 20 1 5.0 -0.2 .
1 131 SER 4 3 13 1 7.7 0.2 .
1 132 VAL 5 4 21 1 4.8 -0.2 .
1 133 GLY 3 5 17 1 5.9 -0.0 .
1 134 TYR 6 5 11 0 0.0 -0.9 .
1 135 GLY 3 3 9 0 0.0 -0.9 .
1 136 PRO 5 0 11 0 0.0 -0.9 .
1 137 VAL 5 3 18 0 0.0 -0.9 .
1 138 THR 4 3 24 1 4.2 -0.3 .
1 139 PHE 7 5 16 1 6.3 0.0 .
1 140 GLN 7 3 19 1 5.3 -0.1 .
1 141 MET 6 1 18 1 5.6 -0.1 .
1 142 THR 4 1 27 1 3.7 -0.3 .
1 143 TYR 6 0 12 0 0.0 -0.9 .
1 144 ILE 6 0 11 0 0.0 -0.9 .
1 145 PRO 5 0 11 0 0.0 -0.9 .
1 146 GLY 3 0 6 0 0.0 -0.9 .
1 147 THR 4 0 7 0 0.0 -0.9 .
1 148 TYR 6 0 9 0 0.0 -0.9 .
1 149 ASN 6 0 9 0 0.0 -0.9 .
1 150 ASN 6 0 8 0 0.0 -0.9 .
1 151 GLY 3 0 7 0 0.0 -0.9 .
1 152 ASN 6 0 6 0 0.0 -0.9 .
1 153 VAL 5 0 9 0 0.0 -0.9 .
1 154 TYR 6 0 9 0 0.0 -0.9 .
1 155 PHE 7 1 13 1 7.7 0.2 .
1 156 ALA 3 0 16 0 0.0 -0.9 .
1 157 TRP 10 1 15 1 6.7 0.1 .
1 158 MET 6 1 17 1 5.9 -0.0 .
1 159 ARG 7 2 22 1 4.5 -0.2 .
1 160 PHE 7 1 23 1 4.3 -0.3 .
1 161 GLN 7 0 9 0 0.0 -0.9 .
1 162 PHE 7 2 15 1 6.7 0.1 .
1 163 LEU 7 1 11 0 0.0 -0.9 .
1 164 GLU 5 0 8 0 0.0 -0.9 .
1 165 HIS 6 0 7 0 0.0 -0.9 .
1 166 HIS 6 0 8 0 0.0 -0.9 .
1 167 HIS 6 0 8 0 0.0 -0.9 .
1 168 HIS 6 0 8 0 0.0 -0.9 .
1 169 HIS 6 0 7 0 0.0 -0.9 .
1 170 HIS 6 0 3 0 0.0 -0.9 .
stop_
save_
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