NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
|
|
603035 |
2n4x   |
25685 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n4x
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 15
_NOE_completeness_stats.Residue_count 208
_NOE_completeness_stats.Total_atom_count 3063
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1065
_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 14.0
_NOE_completeness_stats.Constraint_unexpanded_count 539
_NOE_completeness_stats.Constraint_count 539
_NOE_completeness_stats.Constraint_exp_unfiltered_count 1975
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 0
_NOE_completeness_stats.Constraint_intraresidue_count 122
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 417
_NOE_completeness_stats.Constraint_expected_count 1975
_NOE_completeness_stats.Constraint_matched_count 277
_NOE_completeness_stats.Constraint_unmatched_count 140
_NOE_completeness_stats.Constraint_exp_nonobs_count 1698
_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 167 941 165 17.5 0.8 .
medium-range 152 511 69 13.5 0.1 .
long-range 98 523 43 8.2 -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 6 1 0 0 1 0 0 0 0 0 . 0 16.7 16.7
shell 2.00 2.50 54 4 0 1 1 0 0 2 0 0 . 0 7.4 8.3
shell 2.50 3.00 370 108 0 3 97 6 1 1 0 0 . 0 29.2 26.3
shell 3.00 3.50 565 49 0 0 12 23 9 3 2 0 . 0 8.7 16.3
shell 3.50 4.00 980 115 0 0 2 84 14 11 4 0 . 0 11.7 14.0
shell 4.00 4.50 1444 81 0 0 1 2 27 49 2 0 . 0 5.6 10.5
shell 4.50 5.00 2276 40 0 0 0 0 3 23 8 6 . 0 1.8 7.0
shell 5.00 5.50 3157 14 0 0 0 0 0 2 9 3 . 0 0.4 4.7
shell 5.50 6.00 3574 4 0 0 0 0 0 1 3 0 . 0 0.1 3.3
shell 6.00 6.50 3736 1 0 0 0 0 0 0 0 1 . 0 0.0 2.6
shell 6.50 7.00 4036 0 0 0 0 0 0 0 0 0 . 0 0.0 2.1
shell 7.00 7.50 4339 0 0 0 0 0 0 0 0 0 . 0 0.0 1.7
shell 7.50 8.00 4867 0 0 0 0 0 0 0 0 0 . 0 0.0 1.4
shell 8.00 8.50 5324 0 0 0 0 0 0 0 0 0 . 0 0.0 1.2
shell 8.50 9.00 5753 0 0 0 0 0 0 0 0 0 . 0 0.0 1.0
sums . . 40481 417 0 4 114 115 54 92 28 10 . 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 11 GLN 7 1 7 1 14.3 0.0 .
1 12 LEU 7 0 7 0 0.0 -1.3 >sigma
1 13 MET 6 0 14 0 0.0 -1.3 >sigma
1 14 ALA 3 7 23 4 17.4 0.3 .
1 15 PHE 7 3 17 3 17.6 0.3 .
1 16 ALA 3 4 17 3 17.6 0.3 .
1 17 LEU 7 6 25 5 20.0 0.5 .
1 18 GLY 3 9 22 6 27.3 1.2 >sigma
1 19 ILE 6 7 17 7 41.2 2.5 >sigma
1 20 LEU 7 5 14 4 28.6 1.3 >sigma
1 21 SER 4 5 22 5 22.7 0.8 .
1 22 VAL 5 8 25 7 28.0 1.3 >sigma
1 23 PHE 7 6 15 6 40.0 2.4 >sigma
1 24 SER 4 4 16 2 12.5 -0.1 .
1 25 PRO 5 0 8 0 0.0 -1.3 >sigma
1 26 ALA 3 5 22 2 9.1 -0.5 .
1 27 VAL 5 4 28 3 10.7 -0.3 .
1 28 LEU 7 0 12 0 0.0 -1.3 >sigma
1 29 PRO 5 0 17 0 0.0 -1.3 >sigma
1 30 VAL 5 5 25 2 8.0 -0.6 .
1 31 VAL 5 1 11 0 0.0 -1.3 >sigma
1 32 PRO 5 0 12 0 0.0 -1.3 >sigma
1 33 LEU 7 0 17 0 0.0 -1.3 >sigma
1 34 ILE 6 12 42 5 11.9 -0.2 .
1 35 PHE 7 2 22 1 4.5 -0.9 .
1 36 ALA 3 4 18 1 5.6 -0.8 .
1 37 GLY 3 4 11 1 9.1 -0.5 .
1 38 SER 4 0 11 0 0.0 -1.3 >sigma
1 39 ARG 7 0 16 0 0.0 -1.3 >sigma
1 40 GLY 3 0 12 0 0.0 -1.3 >sigma
1 41 ARG 7 0 11 0 0.0 -1.3 >sigma
1 42 ALA 3 0 21 0 0.0 -1.3 >sigma
1 43 LEU 7 0 16 0 0.0 -1.3 >sigma
1 44 ASP 4 2 15 2 13.3 -0.1 .
1 45 ALA 3 8 18 4 22.2 0.7 .
1 46 PHE 7 7 27 5 18.5 0.4 .
1 47 LEU 7 6 15 4 26.7 1.2 >sigma
1 48 ILE 6 10 33 7 21.2 0.7 .
1 49 VAL 5 9 42 4 9.5 -0.4 .
1 50 ALA 3 8 22 5 22.7 0.8 .
1 51 GLY 3 5 11 4 36.4 2.1 >sigma
1 52 LEU 7 8 47 7 14.9 0.1 .
1 53 THR 4 1 25 0 0.0 -1.3 >sigma
1 54 ILE 6 0 15 0 0.0 -1.3 >sigma
1 55 SER 4 1 24 1 4.2 -0.9 .
1 56 MET 6 5 27 4 14.8 0.1 .
1 57 LEU 7 4 11 4 36.4 2.1 >sigma
1 58 ILE 6 8 24 7 29.2 1.4 >sigma
1 59 LEU 7 7 17 4 23.5 0.9 .
1 60 GLY 3 4 13 3 23.1 0.8 .
1 61 TYR 6 1 9 1 11.1 -0.3 .
1 62 THR 4 0 9 0 0.0 -1.3 >sigma
1 63 ALA 3 3 15 1 6.7 -0.7 .
1 64 SER 4 0 7 0 0.0 -1.3 >sigma
1 65 LEU 7 0 8 0 0.0 -1.3 >sigma
1 66 PHE 7 6 22 5 22.7 0.8 .
1 67 PHE 7 5 14 4 28.6 1.3 >sigma
1 68 GLY 3 5 12 4 33.3 1.8 >sigma
1 69 PHE 7 4 15 3 20.0 0.5 .
1 70 PHE 7 6 32 4 12.5 -0.1 .
1 71 ARG 7 5 28 5 17.9 0.3 .
1 72 VAL 5 5 29 5 17.2 0.3 .
1 73 VAL 5 9 31 6 19.4 0.5 .
1 74 ALA 3 4 17 2 11.8 -0.2 .
1 75 MET 6 3 35 2 5.7 -0.8 .
1 76 LEU 7 1 28 0 0.0 -1.3 >sigma
1 77 PHE 7 4 15 2 13.3 -0.1 .
1 78 LEU 7 5 37 4 10.8 -0.3 .
1 79 LEU 7 5 25 4 16.0 0.2 .
1 80 ILE 6 1 17 1 5.9 -0.8 .
1 81 PHE 7 5 25 2 8.0 -0.6 .
1 82 ALA 3 8 21 5 23.8 0.9 .
1 83 LEU 7 6 15 4 26.7 1.2 >sigma
1 84 ILE 6 6 15 4 26.7 1.2 >sigma
1 85 LEU 7 10 23 6 26.1 1.1 >sigma
1 86 LEU 7 9 21 5 23.8 0.9 .
1 87 SER 4 4 11 3 27.3 1.2 >sigma
1 88 ASP 4 2 8 2 25.0 1.0 >sigma
1 89 GLU 5 2 8 2 25.0 1.0 >sigma
1 90 LEU 7 3 9 3 33.3 1.8 >sigma
1 91 ASP 4 5 13 2 15.4 0.1 .
1 92 GLU 5 5 13 4 30.8 1.5 >sigma
1 93 LYS 7 5 43 3 7.0 -0.7 .
1 94 VAL 5 10 32 7 21.9 0.7 .
1 95 SER 4 4 15 2 13.3 -0.1 .
1 96 ILE 6 8 25 4 16.0 0.2 .
1 97 PHE 7 7 38 7 18.4 0.4 .
1 98 ALA 3 8 19 4 21.1 0.6 .
1 99 SER 4 8 16 5 31.3 1.6 >sigma
1 100 ARG 7 8 46 4 8.7 -0.5 .
1 101 MET 6 8 23 6 26.1 1.1 >sigma
1 102 THR 4 4 16 4 25.0 1.0 >sigma
1 103 SER 4 4 10 3 30.0 1.5 >sigma
1 104 GLY 3 3 18 2 11.1 -0.3 .
1 105 LEU 7 2 17 1 5.9 -0.8 .
1 106 SER 4 1 13 0 0.0 -1.3 >sigma
1 107 TRP 10 1 10 0 0.0 -1.3 >sigma
1 108 LYS 7 0 10 0 0.0 -1.3 >sigma
1 109 ILE 6 0 13 0 0.0 -1.3 >sigma
1 110 GLN 7 0 11 0 0.0 -1.3 >sigma
1 111 THR 4 0 12 0 0.0 -1.3 >sigma
1 112 LEU 7 1 9 0 0.0 -1.3 >sigma
1 113 PRO 5 0 8 0 0.0 -1.3 >sigma
1 114 SER 4 0 6 0 0.0 -1.3 >sigma
1 115 PHE 7 5 21 5 23.8 0.9 .
1 116 PHE 7 2 17 2 11.8 -0.2 .
1 117 PHE 7 2 10 2 20.0 0.5 .
1 118 GLY 3 4 12 3 25.0 1.0 >sigma
1 119 MET 6 3 20 3 15.0 0.1 .
1 120 LEU 7 8 39 5 12.8 -0.1 .
1 121 LEU 7 7 22 6 27.3 1.2 >sigma
1 122 ALA 3 8 23 5 21.7 0.7 .
1 123 PHE 7 6 37 5 13.5 -0.1 .
1 124 LEU 7 5 31 4 12.9 -0.1 .
1 125 TRP 10 7 48 4 8.3 -0.5 .
1 126 LEU 7 3 24 2 8.3 -0.5 .
1 127 PRO 5 3 44 2 4.5 -0.9 .
1 128 ALA 3 9 32 2 6.3 -0.7 .
1 129 ILE 6 7 54 2 3.7 -1.0 .
1 130 LEU 7 0 31 0 0.0 -1.3 >sigma
1 131 PRO 5 6 38 3 7.9 -0.6 .
1 132 PHE 7 5 51 5 9.8 -0.4 .
1 133 ALA 3 9 19 7 36.8 2.1 >sigma
1 134 GLY 3 8 21 6 28.6 1.3 >sigma
1 135 ILE 6 8 27 5 18.5 0.4 .
1 136 ALA 3 10 27 7 25.9 1.1 >sigma
1 137 ILE 6 5 20 4 20.0 0.5 .
1 138 SER 4 5 14 3 21.4 0.7 .
1 139 GLN 7 7 22 5 22.7 0.8 .
1 140 THR 4 4 13 2 15.4 0.1 .
1 141 LEU 7 1 11 1 9.1 -0.5 .
1 142 LEU 7 0 12 0 0.0 -1.3 >sigma
1 143 SER 4 0 10 0 0.0 -1.3 >sigma
1 144 GLU 5 0 8 0 0.0 -1.3 >sigma
1 145 ASN 6 1 17 1 5.9 -0.8 .
1 146 PRO 5 1 14 1 7.1 -0.6 .
1 147 LEU 7 6 14 4 28.6 1.3 >sigma
1 148 VAL 5 13 30 10 33.3 1.8 >sigma
1 149 MET 6 5 19 4 21.1 0.6 .
1 150 LEU 7 7 15 5 33.3 1.8 >sigma
1 151 SER 4 5 14 3 21.4 0.7 .
1 152 TYR 6 7 40 5 12.5 -0.1 .
1 153 GLY 3 4 17 3 17.6 0.3 .
1 154 LEU 7 2 10 2 20.0 0.5 .
1 155 GLY 3 6 13 3 23.1 0.8 .
1 156 MET 6 4 24 3 12.5 -0.1 .
1 157 ALA 3 6 18 4 22.2 0.7 .
1 158 VAL 5 6 13 4 30.8 1.5 >sigma
1 159 THR 4 7 32 5 15.6 0.1 .
1 160 ILE 6 9 26 5 19.2 0.5 .
1 161 ALA 3 6 16 4 25.0 1.0 >sigma
1 162 ALA 3 6 22 4 18.2 0.4 .
1 163 VAL 5 9 36 6 16.7 0.2 .
1 164 PHE 7 7 17 5 29.4 1.4 >sigma
1 165 LYS 7 2 12 2 16.7 0.2 .
1 166 MET 6 6 46 4 8.7 -0.5 .
1 167 GLY 3 5 13 4 30.8 1.5 >sigma
1 168 GLU 5 1 9 1 11.1 -0.3 .
1 169 LYS 7 0 10 0 0.0 -1.3 >sigma
1 170 PHE 7 4 48 0 0.0 -1.3 >sigma
1 171 VAL 5 3 28 1 3.6 -1.0 .
1 172 LYS 7 1 15 1 6.7 -0.7 .
1 173 ALA 3 4 26 2 7.7 -0.6 .
1 174 ASN 6 4 23 2 8.7 -0.5 .
1 175 PHE 7 7 18 4 22.2 0.7 .
1 176 GLN 7 4 15 3 20.0 0.5 .
1 177 LEU 7 7 39 3 7.7 -0.6 .
1 178 ILE 6 7 34 4 11.8 -0.2 .
1 179 ARG 7 5 21 3 14.3 0.0 .
1 180 LYS 7 10 51 6 11.8 -0.2 .
1 181 VAL 5 8 31 6 19.4 0.5 .
1 182 THR 4 7 24 5 20.8 0.6 .
1 183 GLY 3 5 13 4 30.8 1.5 >sigma
1 184 ALA 3 10 20 3 15.0 0.1 .
1 185 ILE 6 7 42 4 9.5 -0.4 .
1 186 VAL 5 5 21 2 9.5 -0.4 .
1 187 LEU 7 4 30 3 10.0 -0.4 .
1 188 LEU 7 8 44 4 9.1 -0.5 .
1 189 TYR 6 3 34 3 8.8 -0.5 .
1 190 LEU 7 6 22 4 18.2 0.4 .
1 191 ALA 3 6 17 5 29.4 1.4 >sigma
1 192 TYR 6 11 24 7 29.2 1.4 >sigma
1 193 PHE 7 4 14 3 21.4 0.7 .
1 194 ALA 3 0 9 0 0.0 -1.3 >sigma
1 195 LEU 7 0 7 0 0.0 -1.3 >sigma
1 196 THR 4 0 9 0 0.0 -1.3 >sigma
1 197 GLU 5 0 9 0 0.0 -1.3 >sigma
1 198 VAL 5 2 14 0 0.0 -1.3 >sigma
1 199 LEU 7 0 9 0 0.0 -1.3 >sigma
1 200 LEU 7 0 10 0 0.0 -1.3 >sigma
1 201 LEU 7 0 12 0 0.0 -1.3 >sigma
1 202 GLU 5 0 6 0 0.0 -1.3 >sigma
stop_
save_
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