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 |
|
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642626 |
2yh1   |
17623 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2yh1
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 10
_NOE_completeness_stats.Residue_count 207
_NOE_completeness_stats.Total_atom_count 3252
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1124
_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 0.0
_NOE_completeness_stats.Constraint_unexpanded_count 984
_NOE_completeness_stats.Constraint_count 984
_NOE_completeness_stats.Constraint_exp_unfiltered_count 2766
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 984
_NOE_completeness_stats.Constraint_intraresidue_count 0
_NOE_completeness_stats.Constraint_surplus_count 0
_NOE_completeness_stats.Constraint_observed_count 0
_NOE_completeness_stats.Constraint_expected_count 2766
_NOE_completeness_stats.Constraint_matched_count 0
_NOE_completeness_stats.Constraint_unmatched_count 0
_NOE_completeness_stats.Constraint_exp_nonobs_count 2766
_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 0 829 0 0.0 . >sigma
medium-range 0 499 0 0.0 . >sigma
long-range 0 1312 0 0.0 . >sigma
intermolecular 0 126 0 0.0 . >sigma
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 35 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 344 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.50 3.00 536 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 3.00 3.50 724 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 3.50 4.00 1127 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 4.00 4.50 1909 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 4.50 5.00 2508 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 5.00 5.50 3074 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 5.50 6.00 3514 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 6.00 6.50 3870 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 6.50 7.00 4290 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 7.00 7.50 4796 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 7.50 8.00 5181 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 8.00 8.50 5662 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 8.50 9.00 5936 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
sums . . 43506 0 0 0 0 0 0 0 0 0 . 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 4 ALA 3 0 6 0 0.0 . >sigma
1 5 ARG 7 0 19 0 0.0 . >sigma
1 6 ARG 7 0 47 0 0.0 . >sigma
1 7 LEU 7 0 58 0 0.0 . >sigma
1 8 TYR 6 0 53 0 0.0 . >sigma
1 9 VAL 5 0 55 0 0.0 . >sigma
1 10 GLY 3 0 25 0 0.0 . >sigma
1 11 ASN 6 0 13 0 0.0 . >sigma
1 12 ILE 6 0 55 0 0.0 . >sigma
1 13 PRO 5 0 52 0 0.0 . >sigma
1 14 PHE 7 0 12 0 0.0 . >sigma
1 15 GLY 3 0 11 0 0.0 . >sigma
1 16 ILE 6 0 48 0 0.0 . >sigma
1 17 THR 4 0 16 0 0.0 . >sigma
1 18 GLU 5 0 29 0 0.0 . >sigma
1 19 GLU 5 0 19 0 0.0 . >sigma
1 20 ALA 3 0 17 0 0.0 . >sigma
1 21 MET 6 0 64 0 0.0 . >sigma
1 22 MET 6 0 46 0 0.0 . >sigma
1 23 ASP 4 0 17 0 0.0 . >sigma
1 24 PHE 7 0 42 0 0.0 . >sigma
1 25 PHE 7 0 63 0 0.0 . >sigma
1 26 ASN 6 0 39 0 0.0 . >sigma
1 27 ALA 3 0 18 0 0.0 . >sigma
1 28 GLN 7 0 34 0 0.0 . >sigma
1 29 MET 6 0 55 0 0.0 . >sigma
1 30 ARG 7 0 32 0 0.0 . >sigma
1 31 LEU 7 0 17 0 0.0 . >sigma
1 32 GLY 3 0 17 0 0.0 . >sigma
1 33 GLY 3 0 12 0 0.0 . >sigma
1 34 LEU 7 0 42 0 0.0 . >sigma
1 35 THR 4 0 27 0 0.0 . >sigma
1 36 GLN 7 0 24 0 0.0 . >sigma
1 37 ALA 3 0 14 0 0.0 . >sigma
1 38 PRO 5 0 8 0 0.0 . >sigma
1 39 GLY 3 0 13 0 0.0 . >sigma
1 40 ASN 6 0 19 0 0.0 . >sigma
1 41 PRO 5 0 50 0 0.0 . >sigma
1 42 VAL 5 0 56 0 0.0 . >sigma
1 43 LEU 7 0 22 0 0.0 . >sigma
1 44 ALA 3 0 20 0 0.0 . >sigma
1 45 VAL 5 0 51 0 0.0 . >sigma
1 46 GLN 7 0 21 0 0.0 . >sigma
1 47 ILE 6 0 53 0 0.0 . >sigma
1 48 ASN 6 0 29 0 0.0 . >sigma
1 49 GLN 7 0 22 0 0.0 . >sigma
1 50 ASP 4 0 13 0 0.0 . >sigma
1 51 LYS 7 0 36 0 0.0 . >sigma
1 52 ASN 6 0 22 0 0.0 . >sigma
1 53 PHE 7 0 63 0 0.0 . >sigma
1 54 ALA 3 0 34 0 0.0 . >sigma
1 55 PHE 7 0 54 0 0.0 . >sigma
1 56 LEU 7 0 66 0 0.0 . >sigma
1 57 GLU 5 0 25 0 0.0 . >sigma
1 58 PHE 7 0 61 0 0.0 . >sigma
1 59 ARG 7 0 47 0 0.0 . >sigma
1 60 SER 4 0 19 0 0.0 . >sigma
1 61 VAL 5 0 21 0 0.0 . >sigma
1 62 ASP 4 0 19 0 0.0 . >sigma
1 63 GLU 5 0 35 0 0.0 . >sigma
1 64 THR 4 0 38 0 0.0 . >sigma
1 65 THR 4 0 20 0 0.0 . >sigma
1 66 GLN 7 0 28 0 0.0 . >sigma
1 67 ALA 3 0 35 0 0.0 . >sigma
1 68 MET 6 0 36 0 0.0 . >sigma
1 69 ALA 3 0 11 0 0.0 . >sigma
1 70 PHE 7 0 51 0 0.0 . >sigma
1 71 ASP 4 0 17 0 0.0 . >sigma
1 72 GLY 3 0 13 0 0.0 . >sigma
1 73 ILE 6 0 44 0 0.0 . >sigma
1 74 ILE 6 0 25 0 0.0 . >sigma
1 75 PHE 7 0 62 0 0.0 . >sigma
1 76 GLN 7 0 26 0 0.0 . >sigma
1 77 GLY 3 0 13 0 0.0 . >sigma
1 78 GLN 7 0 29 0 0.0 . >sigma
1 79 SER 4 0 10 0 0.0 . >sigma
1 80 LEU 7 0 55 0 0.0 . >sigma
1 81 LYS 7 0 42 0 0.0 . >sigma
1 82 ILE 6 0 67 0 0.0 . >sigma
1 83 ARG 7 0 42 0 0.0 . >sigma
1 84 ARG 7 0 33 0 0.0 . >sigma
1 85 PRO 5 0 34 0 0.0 . >sigma
1 86 HIS 6 0 11 0 0.0 . >sigma
1 87 ASP 4 0 9 0 0.0 . >sigma
1 88 TYR 6 0 10 0 0.0 . >sigma
1 89 GLN 7 0 12 0 0.0 . >sigma
1 90 PRO 5 0 11 0 0.0 . >sigma
1 91 LEU 7 0 12 0 0.0 . >sigma
1 92 PRO 5 0 10 0 0.0 . >sigma
1 93 GLY 3 0 6 0 0.0 . >sigma
1 94 MET 6 0 8 0 0.0 . >sigma
1 95 SER 4 0 9 0 0.0 . >sigma
1 96 GLU 5 0 9 0 0.0 . >sigma
1 97 ASN 6 0 10 0 0.0 . >sigma
1 98 PRO 5 0 9 0 0.0 . >sigma
1 99 SER 4 0 8 0 0.0 . >sigma
1 100 VAL 5 0 9 0 0.0 . >sigma
1 101 TYR 6 0 9 0 0.0 . >sigma
1 102 VAL 5 0 9 0 0.0 . >sigma
1 103 PRO 5 0 8 0 0.0 . >sigma
1 104 GLY 3 0 6 0 0.0 . >sigma
1 105 VAL 5 0 8 0 0.0 . >sigma
1 106 VAL 5 0 10 0 0.0 . >sigma
1 107 SER 4 0 8 0 0.0 . >sigma
1 108 THR 4 0 10 0 0.0 . >sigma
1 109 VAL 5 0 11 0 0.0 . >sigma
1 110 VAL 5 0 10 0 0.0 . >sigma
1 111 PRO 5 0 11 0 0.0 . >sigma
1 112 ASP 4 0 7 0 0.0 . >sigma
1 113 SER 4 0 5 0 0.0 . >sigma
1 114 ALA 3 0 9 0 0.0 . >sigma
1 115 HIS 6 0 26 0 0.0 . >sigma
1 116 LYS 7 0 35 0 0.0 . >sigma
1 117 LEU 7 0 46 0 0.0 . >sigma
1 118 PHE 7 0 54 0 0.0 . >sigma
1 119 ILE 6 0 53 0 0.0 . >sigma
1 120 GLY 3 0 26 0 0.0 . >sigma
1 121 GLY 3 0 19 0 0.0 . >sigma
1 122 LEU 7 0 41 0 0.0 . >sigma
1 123 PRO 5 0 37 0 0.0 . >sigma
1 124 ASN 6 0 13 0 0.0 . >sigma
1 125 TYR 6 0 18 0 0.0 . >sigma
1 126 LEU 7 0 41 0 0.0 . >sigma
1 127 ASN 6 0 27 0 0.0 . >sigma
1 128 ASP 4 0 27 0 0.0 . >sigma
1 129 ASP 4 0 19 0 0.0 . >sigma
1 130 GLN 7 0 34 0 0.0 . >sigma
1 131 VAL 5 0 57 0 0.0 . >sigma
1 132 LYS 7 0 49 0 0.0 . >sigma
1 133 GLU 5 0 18 0 0.0 . >sigma
1 134 LEU 7 0 32 0 0.0 . >sigma
1 135 LEU 7 0 54 0 0.0 . >sigma
1 136 THR 4 0 24 0 0.0 . >sigma
1 137 SER 4 0 12 0 0.0 . >sigma
1 138 PHE 7 0 39 0 0.0 . >sigma
1 139 GLY 3 0 13 0 0.0 . >sigma
1 140 PRO 5 0 12 0 0.0 . >sigma
1 141 LEU 7 0 52 0 0.0 . >sigma
1 142 LYS 7 0 39 0 0.0 . >sigma
1 143 ALA 3 0 18 0 0.0 . >sigma
1 144 PHE 7 0 59 0 0.0 . >sigma
1 145 ASN 6 0 13 0 0.0 . >sigma
1 146 LEU 7 0 59 0 0.0 . >sigma
1 147 VAL 5 0 35 0 0.0 . >sigma
1 148 LYS 7 0 36 0 0.0 . >sigma
1 149 ASP 4 0 26 0 0.0 . >sigma
1 150 SER 4 0 11 0 0.0 . >sigma
1 151 ALA 3 0 9 0 0.0 . >sigma
1 152 THR 4 0 21 0 0.0 . >sigma
1 153 GLY 3 0 12 0 0.0 . >sigma
1 154 LEU 7 0 21 0 0.0 . >sigma
1 155 SER 4 0 24 0 0.0 . >sigma
1 156 LYS 7 0 44 0 0.0 . >sigma
1 157 GLY 3 0 13 0 0.0 . >sigma
1 158 TYR 6 0 54 0 0.0 . >sigma
1 159 ALA 3 0 37 0 0.0 . >sigma
1 160 PHE 7 0 55 0 0.0 . >sigma
1 161 CYS 4 0 30 0 0.0 . >sigma
1 162 GLU 5 0 41 0 0.0 . >sigma
1 163 TYR 6 0 43 0 0.0 . >sigma
1 164 VAL 5 0 36 0 0.0 . >sigma
1 165 ASP 4 0 20 0 0.0 . >sigma
1 166 ILE 6 0 32 0 0.0 . >sigma
1 167 ASN 6 0 22 0 0.0 . >sigma
1 168 VAL 5 0 32 0 0.0 . >sigma
1 169 THR 4 0 35 0 0.0 . >sigma
1 170 ASP 4 0 15 0 0.0 . >sigma
1 171 GLN 7 0 19 0 0.0 . >sigma
1 172 ALA 3 0 30 0 0.0 . >sigma
1 173 ILE 6 0 50 0 0.0 . >sigma
1 174 ALA 3 0 14 0 0.0 . >sigma
1 175 GLY 3 0 12 0 0.0 . >sigma
1 176 LEU 7 0 51 0 0.0 . >sigma
1 177 ASN 6 0 28 0 0.0 . >sigma
1 178 GLY 3 0 10 0 0.0 . >sigma
1 179 MET 6 0 29 0 0.0 . >sigma
1 180 GLN 7 0 13 0 0.0 . >sigma
1 181 LEU 7 0 44 0 0.0 . >sigma
1 182 GLY 3 0 7 0 0.0 . >sigma
1 183 ASP 4 0 5 0 0.0 . >sigma
1 184 LYS 7 0 21 0 0.0 . >sigma
1 185 LYS 7 0 13 0 0.0 . >sigma
1 186 LEU 7 0 63 0 0.0 . >sigma
1 187 LEU 7 0 23 0 0.0 . >sigma
1 188 VAL 5 0 56 0 0.0 . >sigma
1 189 GLN 7 0 20 0 0.0 . >sigma
1 190 ARG 7 0 34 0 0.0 . >sigma
1 191 ALA 3 0 32 0 0.0 . >sigma
1 192 SER 4 0 14 0 0.0 . >sigma
1 193 VAL 5 0 17 0 0.0 . >sigma
1 194 GLY 3 0 10 0 0.0 . >sigma
1 195 ALA 3 0 6 0 0.0 . >sigma
1 196 LYS 7 0 8 0 0.0 . >sigma
1 197 ASN 6 0 8 0 0.0 . >sigma
1 198 ALA 3 0 3 0 0.0 . >sigma
2 1 U 8 0 10 0 0.0 . >sigma
2 2 U 8 0 18 0 0.0 . >sigma
2 3 U 8 0 21 0 0.0 . >sigma
2 4 U 8 0 30 0 0.0 . >sigma
2 5 U 8 0 19 0 0.0 . >sigma
2 6 U 8 0 20 0 0.0 . >sigma
2 7 U 8 0 22 0 0.0 . >sigma
2 8 U 8 0 10 0 0.0 . >sigma
2 9 U 8 0 0 0 . . .
stop_
save_
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