NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | cing | stage | program | type | subtype | subsubtype |
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637007 |
6if9   |
cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_6if9
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 20
_NOE_completeness_stats.Residue_count 178
_NOE_completeness_stats.Total_atom_count 2891
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1014
_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 13.3
_NOE_completeness_stats.Constraint_unexpanded_count 1216
_NOE_completeness_stats.Constraint_count 1216
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3051
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 356
_NOE_completeness_stats.Constraint_intraresidue_count 304
_NOE_completeness_stats.Constraint_surplus_count 27
_NOE_completeness_stats.Constraint_observed_count 529
_NOE_completeness_stats.Constraint_expected_count 3026
_NOE_completeness_stats.Constraint_matched_count 402
_NOE_completeness_stats.Constraint_unmatched_count 127
_NOE_completeness_stats.Constraint_exp_nonobs_count 2624
_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 184 754 112 14.9 0.2 .
medium-range 89 418 69 16.5 0.8 .
long-range 256 1854 221 11.9 -1.0 .
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 2.00 100 44 29 9 5 1 0 0 0 0 . 0 44.0 44.0
shell 2.00 2.50 393 144 39 58 37 9 0 1 0 0 . 0 36.6 38.1
shell 2.50 3.00 516 71 15 20 18 8 4 5 1 0 . 0 13.8 25.7
shell 3.00 3.50 775 76 1 11 30 20 8 5 0 1 . 0 9.8 18.8
shell 3.50 4.00 1242 67 0 3 8 25 16 13 1 0 . 1 5.4 13.3
shell 4.00 4.50 1989 82 0 1 2 8 11 54 4 1 . 1 4.1 9.7
shell 4.50 5.00 2569 28 0 0 0 1 1 16 7 2 . 1 1.1 6.8
shell 5.00 5.50 2945 10 0 0 0 0 2 2 4 1 . 1 0.3 5.0
shell 5.50 6.00 3561 3 0 0 0 0 0 1 1 1 . 0 0.1 3.7
shell 6.00 6.50 4149 3 0 0 0 0 0 0 0 3 . 0 0.1 2.9
shell 6.50 7.00 4636 0 0 0 0 0 0 0 0 0 . 0 0.0 2.3
shell 7.00 7.50 5028 0 0 0 0 0 0 0 0 0 . 0 0.0 1.9
shell 7.50 8.00 5598 1 0 0 0 1 0 0 0 0 . 0 0.0 1.6
shell 8.00 8.50 6102 0 0 0 0 0 0 0 0 0 . 0 0.0 1.3
shell 8.50 9.00 6543 0 0 0 0 0 0 0 0 0 . 0 0.0 1.1
sums . . 46146 529 84 102 100 73 42 97 18 9 . 4 . .
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 3 0 0.0 -1.5 >sigma
1 2 SER 4 1 10 1 10.0 -0.3 .
1 3 LYS 7 2 16 1 6.3 -0.8 .
1 4 THR 4 1 9 1 11.1 -0.2 .
1 5 GLY 3 0 7 0 0.0 -1.5 >sigma
1 6 THR 4 3 25 1 4.0 -1.0 >sigma
1 7 LYS 7 14 40 9 22.5 1.2 >sigma
1 8 ILE 6 14 73 12 16.4 0.5 .
1 9 THR 4 8 38 4 10.5 -0.2 .
1 10 PHE 7 18 83 16 19.3 0.8 .
1 11 TYR 6 10 58 8 13.8 0.2 .
1 12 GLU 5 7 48 7 14.6 0.3 .
1 13 ASP 4 2 27 2 7.4 -0.6 .
1 14 LYS 7 10 46 8 17.4 0.6 .
1 15 ASN 6 4 20 2 10.0 -0.3 .
1 16 PHE 7 10 52 8 15.4 0.4 .
1 17 GLN 7 5 22 4 18.2 0.7 .
1 18 GLY 3 2 13 1 7.7 -0.6 .
1 19 ARG 7 11 27 10 37.0 3.0 >sigma
1 20 ARG 7 10 25 8 32.0 2.4 >sigma
1 21 TYR 6 15 50 13 26.0 1.6 >sigma
1 22 ASP 4 7 15 3 20.0 0.9 .
1 23 CYS 4 4 15 2 13.3 0.1 .
1 24 ASP 4 3 16 3 18.8 0.8 .
1 25 CYS 4 2 11 0 0.0 -1.5 >sigma
1 26 ASP 4 3 16 1 6.3 -0.8 .
1 27 CYS 4 2 23 2 8.7 -0.5 .
1 28 ALA 3 1 27 1 3.7 -1.1 >sigma
1 29 ASP 4 4 16 2 12.5 0.0 .
1 30 PHE 7 12 66 10 15.2 0.3 .
1 31 HIS 6 6 35 0 0.0 -1.5 >sigma
1 32 THR 4 6 15 3 20.0 0.9 .
1 33 TYR 6 7 30 6 20.0 0.9 .
1 34 LEU 7 14 67 13 19.4 0.8 .
1 35 SER 4 4 11 1 9.1 -0.4 .
1 36 ARG 7 3 26 1 3.8 -1.0 >sigma
1 37 CYS 4 6 35 6 17.1 0.6 .
1 38 ASN 6 2 37 1 2.7 -1.2 >sigma
1 39 SER 4 6 33 4 12.1 -0.0 .
1 40 ILE 6 18 74 16 21.6 1.1 >sigma
1 41 LYS 7 15 62 12 19.4 0.8 .
1 42 VAL 5 13 57 9 15.8 0.4 .
1 43 GLU 5 11 22 6 27.3 1.8 >sigma
1 44 GLY 3 0 12 0 0.0 -1.5 >sigma
1 45 GLY 3 0 17 0 0.0 -1.5 >sigma
1 46 THR 4 5 41 4 9.8 -0.3 .
1 47 TRP 10 11 77 8 10.4 -0.3 .
1 48 ALA 3 8 36 6 16.7 0.5 .
1 49 VAL 5 10 60 8 13.3 0.1 .
1 50 TYR 6 4 41 2 4.9 -0.9 .
1 51 GLU 5 4 37 3 8.1 -0.5 .
1 52 ARG 7 1 61 1 1.6 -1.3 >sigma
1 53 PRO 5 6 48 6 12.5 0.0 .
1 54 ASN 6 0 19 0 0.0 -1.5 >sigma
1 55 PHE 7 2 34 1 2.9 -1.2 >sigma
1 56 ALA 3 1 22 0 0.0 -1.5 >sigma
1 57 TRP 10 0 21 0 0.0 -1.5 >sigma
1 58 TYR 6 6 27 4 14.8 0.3 .
1 59 MET 6 5 32 4 12.5 0.0 .
1 60 TYR 6 6 47 5 10.6 -0.2 .
1 61 ILE 6 10 72 9 12.5 0.0 .
1 62 LEU 7 9 61 6 9.8 -0.3 .
1 63 PRO 5 4 23 4 17.4 0.6 .
1 64 GLN 7 3 30 3 10.0 -0.3 .
1 65 GLY 3 0 11 0 0.0 -1.5 >sigma
1 66 GLU 5 3 24 2 8.3 -0.5 .
1 67 TYR 6 8 57 8 14.0 0.2 .
1 68 PRO 5 9 43 7 16.3 0.5 .
1 69 GLU 5 7 51 6 11.8 -0.1 .
1 70 TYR 6 6 34 6 17.6 0.6 .
1 71 GLN 7 9 26 7 26.9 1.7 >sigma
1 72 ARG 7 12 53 11 20.8 1.0 .
1 73 TRP 10 6 55 6 10.9 -0.2 .
1 74 MET 6 0 8 0 0.0 -1.5 >sigma
1 75 GLY 3 0 10 0 0.0 -1.5 >sigma
1 76 LEU 7 4 36 3 8.3 -0.5 .
1 77 ASN 6 2 26 1 3.8 -1.0 >sigma
1 78 ASP 4 0 7 0 0.0 -1.5 >sigma
1 79 ARG 7 4 40 3 7.5 -0.6 .
1 80 LEU 7 11 65 10 15.4 0.4 .
1 81 SER 4 10 32 8 25.0 1.5 >sigma
1 82 SER 4 4 36 3 8.3 -0.5 .
1 83 CYS 4 8 36 6 16.7 0.5 .
1 84 ARG 7 7 36 5 13.9 0.2 .
1 85 ALA 3 4 23 4 17.4 0.6 .
1 86 VAL 5 8 51 7 13.7 0.2 .
1 87 HIS 6 7 17 2 11.8 -0.1 .
1 88 LEU 7 10 44 5 11.4 -0.1 .
1 89 PRO 5 13 47 13 27.7 1.8 >sigma
1 90 SER 4 4 6 2 33.3 2.5 >sigma
1 91 GLY 3 2 6 1 16.7 0.5 .
1 92 GLY 3 0 8 0 0.0 -1.5 >sigma
1 93 GLN 7 1 14 0 0.0 -1.5 >sigma
1 94 TYR 6 9 33 7 21.2 1.1 >sigma
1 95 LYS 7 12 39 8 20.5 1.0 .
1 96 ILE 6 5 43 3 7.0 -0.7 .
1 97 GLN 7 11 48 9 18.8 0.8 .
1 98 ILE 6 4 59 2 3.4 -1.1 >sigma
1 99 PHE 7 10 73 6 8.2 -0.5 .
1 100 GLU 5 10 37 7 18.9 0.8 .
1 101 LYS 7 6 41 5 12.2 -0.0 .
1 102 GLY 3 0 19 0 0.0 -1.5 >sigma
1 103 ASP 4 3 17 1 5.9 -0.8 .
1 104 PHE 7 7 52 7 13.5 0.1 .
1 105 SER 4 4 18 4 22.2 1.2 >sigma
1 106 GLY 3 0 21 0 0.0 -1.5 >sigma
1 107 GLN 7 8 26 3 11.5 -0.1 .
1 108 MET 6 6 24 3 12.5 0.0 .
1 109 TYR 6 7 32 4 12.5 0.0 .
1 110 GLU 5 7 19 4 21.1 1.0 >sigma
1 111 THR 4 9 24 5 20.8 1.0 >sigma
1 112 THR 4 9 26 6 23.1 1.3 >sigma
1 113 GLU 5 2 12 2 16.7 0.5 .
1 114 ASP 4 0 20 0 0.0 -1.5 >sigma
1 115 CYS 4 0 20 0 0.0 -1.5 >sigma
1 116 PRO 5 7 18 4 22.2 1.2 >sigma
1 117 SER 4 8 31 7 22.6 1.2 >sigma
1 118 ILE 6 6 64 6 9.4 -0.4 .
1 119 MET 6 4 36 3 8.3 -0.5 .
1 120 GLU 5 7 19 7 36.8 2.9 >sigma
1 121 GLN 7 5 22 3 13.6 0.1 .
1 122 PHE 7 8 54 7 13.0 0.1 .
1 123 HIS 6 1 14 0 0.0 -1.5 >sigma
1 124 MET 6 11 57 9 15.8 0.4 .
1 125 ARG 7 9 20 7 35.0 2.7 >sigma
1 126 GLU 5 11 38 10 26.3 1.7 >sigma
1 127 ILE 6 8 59 6 10.2 -0.3 .
1 128 HIS 6 5 34 4 11.8 -0.1 .
1 129 SER 4 6 34 6 17.6 0.6 .
1 130 CYS 4 2 26 2 7.7 -0.6 .
1 131 LYS 7 9 62 8 12.9 0.1 .
1 132 VAL 5 4 42 4 9.5 -0.4 .
1 133 LEU 7 0 37 0 0.0 -1.5 >sigma
1 134 GLU 5 7 32 7 21.9 1.1 >sigma
1 135 GLY 3 0 16 0 0.0 -1.5 >sigma
1 136 VAL 5 11 63 9 14.3 0.2 .
1 137 TRP 10 8 46 6 13.0 0.1 .
1 138 ILE 6 10 61 6 9.8 -0.3 .
1 139 PHE 7 7 43 5 11.6 -0.1 .
1 140 TYR 6 4 45 2 4.4 -1.0 .
1 141 GLU 5 6 29 4 13.8 0.2 .
1 142 LEU 7 12 53 11 20.8 1.0 .
1 143 PRO 5 9 42 8 19.0 0.8 .
1 144 ASN 6 4 25 3 12.0 -0.1 .
1 145 TYR 6 1 13 1 7.7 -0.6 .
1 146 ARG 7 10 39 9 23.1 1.3 >sigma
1 147 GLY 3 0 22 0 0.0 -1.5 >sigma
1 148 ARG 7 4 31 3 9.7 -0.3 .
1 149 GLN 7 7 40 4 10.0 -0.3 .
1 150 TYR 6 9 37 6 16.2 0.5 .
1 151 LEU 7 10 49 7 14.3 0.2 .
1 152 LEU 7 11 55 8 14.5 0.2 .
1 153 ASP 4 5 12 3 25.0 1.5 >sigma
1 154 LYS 7 9 45 4 8.9 -0.4 .
1 155 LYS 7 6 47 1 2.1 -1.2 >sigma
1 156 GLU 5 4 32 3 9.4 -0.4 .
1 157 TYR 6 6 41 6 14.6 0.3 .
1 158 ARG 7 10 49 8 16.3 0.5 .
1 159 LYS 7 10 46 10 21.7 1.1 >sigma
1 160 PRO 5 8 42 8 19.0 0.8 .
1 161 ILE 6 8 33 7 21.2 1.1 >sigma
1 162 ASP 4 6 26 6 23.1 1.3 >sigma
1 163 TRP 10 1 14 1 7.1 -0.6 .
1 164 GLY 3 0 10 0 0.0 -1.5 >sigma
1 165 ALA 3 2 14 1 7.1 -0.6 .
1 166 ALA 3 2 9 1 11.1 -0.2 .
1 167 SER 4 4 16 4 25.0 1.5 >sigma
1 168 PRO 5 10 49 10 20.4 1.0 .
1 169 ALA 3 4 20 2 10.0 -0.3 .
1 170 VAL 5 5 39 3 7.7 -0.6 .
1 171 GLN 7 9 32 7 21.9 1.1 >sigma
1 172 SER 4 5 29 4 13.8 0.2 .
1 173 PHE 7 5 57 3 5.3 -0.9 .
1 174 ARG 7 4 39 2 5.1 -0.9 .
1 175 ARG 7 6 35 5 14.3 0.2 .
1 176 ILE 6 8 61 8 13.1 0.1 .
1 177 VAL 5 0 10 0 0.0 -1.5 >sigma
1 178 GLU 5 1 13 1 7.7 -0.6 .
stop_
save_
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