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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377258 |
1fzt   |
4648 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1fzt
save_NOE_Completeness
_NOE_completeness_stats.Sf_category NOE_completeness_statistics
_NOE_completeness_stats.Model_count 21
_NOE_completeness_stats.Residue_count 211
_NOE_completeness_stats.Total_atom_count 3382
_NOE_completeness_stats.Observable_atom_definition ob_standard
_NOE_completeness_stats.Observable_atom_count 1186
_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 144
_NOE_completeness_stats.Constraint_count 147
_NOE_completeness_stats.Constraint_exp_unfiltered_count 3736
_NOE_completeness_stats.Constraint_exceptional_count 0
_NOE_completeness_stats.Constraint_nonobservable_count 147
_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 3736
_NOE_completeness_stats.Constraint_matched_count 0
_NOE_completeness_stats.Constraint_unmatched_count 0
_NOE_completeness_stats.Constraint_exp_nonobs_count 3736
_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 1016 0 0.0 . >sigma
medium-range 0 864 0 0.0 . >sigma
long-range 0 1856 0 0.0 . >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 50 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.00 2.50 385 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 2.50 3.00 644 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 3.00 3.50 977 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 3.50 4.00 1680 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 4.00 4.50 2541 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 4.50 5.00 3395 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 5.00 5.50 4227 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 5.50 6.00 4729 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 6.00 6.50 5319 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 6.50 7.00 5948 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 7.00 7.50 6480 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 7.50 8.00 7148 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 8.00 8.50 7716 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
shell 8.50 9.00 8429 0 0 0 0 0 0 0 0 0 . 0 0.0 0.0
sums . . 59668 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 1 MET 6 0 10 0 0.0 . >sigma
1 2 THR 4 0 34 0 0.0 . >sigma
1 3 THR 4 0 7 0 0.0 . >sigma
1 4 GLU 5 0 9 0 0.0 . >sigma
1 5 ALA 3 0 9 0 0.0 . >sigma
1 6 ALA 3 0 16 0 0.0 . >sigma
1 7 PRO 5 0 15 0 0.0 . >sigma
1 8 ASN 6 0 21 0 0.0 . >sigma
1 9 LEU 7 0 42 0 0.0 . >sigma
1 10 LEU 7 0 60 0 0.0 . >sigma
1 11 VAL 5 0 65 0 0.0 . >sigma
1 12 LEU 7 0 60 0 0.0 . >sigma
1 13 THR 4 0 36 0 0.0 . >sigma
1 14 ARG 7 0 49 0 0.0 . >sigma
1 15 HIS 6 0 26 0 0.0 . >sigma
1 16 GLY 3 0 29 0 0.0 . >sigma
1 17 GLU 5 0 28 0 0.0 . >sigma
1 18 SER 4 0 33 0 0.0 . >sigma
1 19 GLU 5 0 24 0 0.0 . >sigma
1 20 TRP 10 0 35 0 0.0 . >sigma
1 21 ASN 6 0 26 0 0.0 . >sigma
1 22 LYS 7 0 16 0 0.0 . >sigma
1 23 LEU 7 0 26 0 0.0 . >sigma
1 24 ASN 6 0 33 0 0.0 . >sigma
1 25 LEU 7 0 48 0 0.0 . >sigma
1 26 PHE 7 0 55 0 0.0 . >sigma
1 27 THR 4 0 33 0 0.0 . >sigma
1 28 GLY 3 0 25 0 0.0 . >sigma
1 29 TRP 10 0 35 0 0.0 . >sigma
1 30 LYS 7 0 43 0 0.0 . >sigma
1 31 ASP 4 0 21 0 0.0 . >sigma
1 32 PRO 5 0 50 0 0.0 . >sigma
1 33 ALA 3 0 20 0 0.0 . >sigma
1 34 LEU 7 0 77 0 0.0 . >sigma
1 35 SER 4 0 25 0 0.0 . >sigma
1 36 GLU 5 0 12 0 0.0 . >sigma
1 37 THR 4 0 28 0 0.0 . >sigma
1 38 GLY 3 0 35 0 0.0 . >sigma
1 39 ILE 6 0 50 0 0.0 . >sigma
1 40 LYS 7 0 27 0 0.0 . >sigma
1 41 GLU 5 0 39 0 0.0 . >sigma
1 42 ALA 3 0 32 0 0.0 . >sigma
1 43 LYS 7 0 44 0 0.0 . >sigma
1 44 LEU 7 0 31 0 0.0 . >sigma
1 45 GLY 3 0 21 0 0.0 . >sigma
1 46 GLY 3 0 32 0 0.0 . >sigma
1 47 GLU 5 0 18 0 0.0 . >sigma
1 48 ARG 7 0 44 0 0.0 . >sigma
1 49 LEU 7 0 61 0 0.0 . >sigma
1 50 LYS 7 0 41 0 0.0 . >sigma
1 51 SER 4 0 19 0 0.0 . >sigma
1 52 ARG 7 0 30 0 0.0 . >sigma
1 53 GLY 3 0 9 0 0.0 . >sigma
1 54 TYR 6 0 43 0 0.0 . >sigma
1 55 LYS 7 0 30 0 0.0 . >sigma
1 56 PHE 7 0 79 0 0.0 . >sigma
1 57 ASP 4 0 24 0 0.0 . >sigma
1 58 ILE 6 0 65 0 0.0 . >sigma
1 59 ALA 3 0 40 0 0.0 . >sigma
1 60 PHE 7 0 69 0 0.0 . >sigma
1 61 THR 4 0 36 0 0.0 . >sigma
1 62 SER 4 0 38 0 0.0 . >sigma
1 63 ALA 3 0 22 0 0.0 . >sigma
1 64 LEU 7 0 54 0 0.0 . >sigma
1 65 GLN 7 0 40 0 0.0 . >sigma
1 66 ARG 7 0 83 0 0.0 . >sigma
1 67 ALA 3 0 32 0 0.0 . >sigma
1 68 GLN 7 0 34 0 0.0 . >sigma
1 69 LYS 7 0 55 0 0.0 . >sigma
1 70 THR 4 0 42 0 0.0 . >sigma
1 71 CYS 4 0 30 0 0.0 . >sigma
1 72 GLN 7 0 27 0 0.0 . >sigma
1 73 ILE 6 0 52 0 0.0 . >sigma
1 74 ILE 6 0 71 0 0.0 . >sigma
1 75 LEU 7 0 52 0 0.0 . >sigma
1 76 GLU 5 0 23 0 0.0 . >sigma
1 77 GLU 5 0 36 0 0.0 . >sigma
1 78 VAL 5 0 61 0 0.0 . >sigma
1 79 GLY 3 0 15 0 0.0 . >sigma
1 80 GLU 5 0 26 0 0.0 . >sigma
1 81 PRO 5 0 24 0 0.0 . >sigma
1 82 ASN 6 0 11 0 0.0 . >sigma
1 83 LEU 7 0 42 0 0.0 . >sigma
1 84 GLU 5 0 21 0 0.0 . >sigma
1 85 THR 4 0 24 0 0.0 . >sigma
1 86 ILE 6 0 37 0 0.0 . >sigma
1 87 LYS 7 0 36 0 0.0 . >sigma
1 88 SER 4 0 26 0 0.0 . >sigma
1 89 GLU 5 0 22 0 0.0 . >sigma
1 90 LYS 7 0 48 0 0.0 . >sigma
1 91 LEU 7 0 59 0 0.0 . >sigma
1 92 ASN 6 0 32 0 0.0 . >sigma
1 93 GLU 5 0 34 0 0.0 . >sigma
1 94 ARG 7 0 58 0 0.0 . >sigma
1 95 TYR 6 0 52 0 0.0 . >sigma
1 96 TYR 6 0 59 0 0.0 . >sigma
1 97 GLY 3 0 25 0 0.0 . >sigma
1 98 ASP 4 0 12 0 0.0 . >sigma
1 99 LEU 7 0 51 0 0.0 . >sigma
1 100 GLN 7 0 38 0 0.0 . >sigma
1 101 GLY 3 0 16 0 0.0 . >sigma
1 102 LEU 7 0 41 0 0.0 . >sigma
1 103 ASN 6 0 36 0 0.0 . >sigma
1 104 LYS 7 0 41 0 0.0 . >sigma
1 105 ASP 4 0 19 0 0.0 . >sigma
1 106 ASP 4 0 24 0 0.0 . >sigma
1 107 ALA 3 0 37 0 0.0 . >sigma
1 108 ARG 7 0 25 0 0.0 . >sigma
1 109 LYS 7 0 17 0 0.0 . >sigma
1 110 LYS 7 0 13 0 0.0 . >sigma
1 111 TRP 10 0 48 0 0.0 . >sigma
1 112 GLY 3 0 12 0 0.0 . >sigma
1 113 ALA 3 0 14 0 0.0 . >sigma
1 114 GLU 5 0 13 0 0.0 . >sigma
1 115 GLN 7 0 28 0 0.0 . >sigma
1 116 VAL 5 0 49 0 0.0 . >sigma
1 117 GLN 7 0 33 0 0.0 . >sigma
1 118 ILE 6 0 41 0 0.0 . >sigma
1 119 TRP 10 0 54 0 0.0 . >sigma
1 120 ARG 7 0 46 0 0.0 . >sigma
1 121 ARG 7 0 51 0 0.0 . >sigma
1 122 SER 4 0 24 0 0.0 . >sigma
1 123 TYR 6 0 40 0 0.0 . >sigma
1 124 ASP 4 0 21 0 0.0 . >sigma
1 125 ILE 6 0 26 0 0.0 . >sigma
1 126 ALA 3 0 20 0 0.0 . >sigma
1 127 PRO 5 0 41 0 0.0 . >sigma
1 128 PRO 5 0 18 0 0.0 . >sigma
1 129 ASN 6 0 10 0 0.0 . >sigma
1 130 GLY 3 0 23 0 0.0 . >sigma
1 131 GLU 5 0 37 0 0.0 . >sigma
1 132 SER 4 0 26 0 0.0 . >sigma
1 133 LEU 7 0 62 0 0.0 . >sigma
1 134 LYS 7 0 39 0 0.0 . >sigma
1 135 ASP 4 0 33 0 0.0 . >sigma
1 136 THR 4 0 42 0 0.0 . >sigma
1 137 ALA 3 0 29 0 0.0 . >sigma
1 138 GLU 5 0 22 0 0.0 . >sigma
1 139 ARG 7 0 53 0 0.0 . >sigma
1 140 VAL 5 0 49 0 0.0 . >sigma
1 141 LEU 7 0 40 0 0.0 . >sigma
1 142 PRO 5 0 36 0 0.0 . >sigma
1 143 TYR 6 0 53 0 0.0 . >sigma
1 144 TYR 6 0 53 0 0.0 . >sigma
1 145 LYS 7 0 40 0 0.0 . >sigma
1 146 SER 4 0 19 0 0.0 . >sigma
1 147 THR 4 0 21 0 0.0 . >sigma
1 148 ILE 6 0 67 0 0.0 . >sigma
1 149 VAL 5 0 32 0 0.0 . >sigma
1 150 PRO 5 0 24 0 0.0 . >sigma
1 151 HIS 6 0 40 0 0.0 . >sigma
1 152 ILE 6 0 57 0 0.0 . >sigma
1 153 LEU 7 0 33 0 0.0 . >sigma
1 154 LYS 7 0 13 0 0.0 . >sigma
1 155 GLY 3 0 11 0 0.0 . >sigma
1 156 GLU 5 0 23 0 0.0 . >sigma
1 157 LYS 7 0 82 0 0.0 . >sigma
1 158 VAL 5 0 66 0 0.0 . >sigma
1 159 LEU 7 0 73 0 0.0 . >sigma
1 160 ILE 6 0 72 0 0.0 . >sigma
1 161 ALA 3 0 30 0 0.0 . >sigma
1 162 ALA 3 0 39 0 0.0 . >sigma
1 163 HIS 6 0 48 0 0.0 . >sigma
1 164 GLY 3 0 24 0 0.0 . >sigma
1 165 ASN 6 0 40 0 0.0 . >sigma
1 166 SER 4 0 30 0 0.0 . >sigma
1 167 LEU 7 0 70 0 0.0 . >sigma
1 168 ARG 7 0 79 0 0.0 . >sigma
1 169 ALA 3 0 37 0 0.0 . >sigma
1 170 LEU 7 0 57 0 0.0 . >sigma
1 171 ILE 6 0 62 0 0.0 . >sigma
1 172 MET 6 0 64 0 0.0 . >sigma
1 173 ASP 4 0 22 0 0.0 . >sigma
1 174 LEU 7 0 41 0 0.0 . >sigma
1 175 GLU 5 0 33 0 0.0 . >sigma
1 176 GLY 3 0 11 0 0.0 . >sigma
1 177 LEU 7 0 53 0 0.0 . >sigma
1 178 THR 4 0 27 0 0.0 . >sigma
1 179 GLY 3 0 16 0 0.0 . >sigma
1 180 ASP 4 0 10 0 0.0 . >sigma
1 181 GLN 7 0 26 0 0.0 . >sigma
1 182 ILE 6 0 88 0 0.0 . >sigma
1 183 VAL 5 0 28 0 0.0 . >sigma
1 184 LYS 7 0 13 0 0.0 . >sigma
1 185 ARG 7 0 61 0 0.0 . >sigma
1 186 GLU 5 0 11 0 0.0 . >sigma
1 187 LEU 7 0 33 0 0.0 . >sigma
1 188 ALA 3 0 16 0 0.0 . >sigma
1 189 THR 4 0 21 0 0.0 . >sigma
1 190 GLY 3 0 18 0 0.0 . >sigma
1 191 VAL 5 0 30 0 0.0 . >sigma
1 192 PRO 5 0 46 0 0.0 . >sigma
1 193 ILE 6 0 55 0 0.0 . >sigma
1 194 VAL 5 0 37 0 0.0 . >sigma
1 195 TYR 6 0 44 0 0.0 . >sigma
1 196 HIS 6 0 24 0 0.0 . >sigma
1 197 LEU 7 0 53 0 0.0 . >sigma
1 198 ASP 4 0 24 0 0.0 . >sigma
1 199 LYS 7 0 32 0 0.0 . >sigma
1 200 ASP 4 0 21 0 0.0 . >sigma
1 201 GLY 3 0 19 0 0.0 . >sigma
1 202 LYS 7 0 25 0 0.0 . >sigma
1 203 TYR 6 0 32 0 0.0 . >sigma
1 204 VAL 5 0 29 0 0.0 . >sigma
1 205 SER 4 0 20 0 0.0 . >sigma
1 206 LYS 7 0 12 0 0.0 . >sigma
1 207 GLU 5 0 24 0 0.0 . >sigma
1 208 LEU 7 0 18 0 0.0 . >sigma
1 209 ILE 6 0 50 0 0.0 . >sigma
1 210 ASP 4 0 24 0 0.0 . >sigma
1 211 ASN 6 0 13 0 0.0 . >sigma
stop_
save_
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