NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
404173 | 1wwy | 10336 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1wwy save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 171 _NOE_completeness_stats.Total_atom_count 2602 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 916 _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 67.3 _NOE_completeness_stats.Constraint_unexpanded_count 4915 _NOE_completeness_stats.Constraint_count 4915 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3130 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 71 _NOE_completeness_stats.Constraint_intraresidue_count 942 _NOE_completeness_stats.Constraint_surplus_count 396 _NOE_completeness_stats.Constraint_observed_count 3506 _NOE_completeness_stats.Constraint_expected_count 2820 _NOE_completeness_stats.Constraint_matched_count 1897 _NOE_completeness_stats.Constraint_unmatched_count 1609 _NOE_completeness_stats.Constraint_exp_nonobs_count 923 _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 1023 751 525 69.9 1.0 . medium-range 611 495 324 65.5 -0.7 . long-range 1872 1574 1048 66.6 -0.3 . 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 75 65 0 5 30 20 7 2 1 0 . 0 86.7 86.7 shell 2.00 2.50 393 341 0 53 138 86 48 9 6 1 . 0 86.8 86.8 shell 2.50 3.00 509 384 0 21 113 113 109 21 7 0 . 0 75.4 80.9 shell 3.00 3.50 704 457 0 0 61 166 172 36 22 0 . 0 64.9 74.2 shell 3.50 4.00 1139 650 0 0 1 124 349 113 58 5 . 0 57.1 67.3 shell 4.00 4.50 1808 758 0 0 0 9 370 242 103 34 . 0 41.9 57.4 shell 4.50 5.00 2343 554 0 0 0 0 10 242 246 56 . 0 23.6 46.0 shell 5.00 5.50 2599 262 0 0 0 0 0 3 132 127 . 0 10.1 36.3 shell 5.50 6.00 3071 35 0 0 0 0 0 0 9 26 . 0 1.1 27.7 shell 6.00 6.50 3463 0 0 0 0 0 0 0 0 0 . 0 0.0 21.8 shell 6.50 7.00 3853 0 0 0 0 0 0 0 0 0 . 0 0.0 17.6 shell 7.00 7.50 4356 0 0 0 0 0 0 0 0 0 . 0 0.0 14.4 shell 7.50 8.00 4723 0 0 0 0 0 0 0 0 0 . 0 0.0 12.1 shell 8.00 8.50 5105 0 0 0 0 0 0 0 0 0 . 0 0.0 10.3 shell 8.50 9.00 5496 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 sums . . 39637 3506 0 79 343 518 1,065 668 584 249 . 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 GLY 3 0 2 0 0.0 -3.2 >sigma 1 2 SER 4 2 6 2 33.3 -1.5 >sigma 1 3 SER 4 2 7 2 28.6 -1.7 >sigma 1 4 GLY 3 0 6 0 0.0 -3.2 >sigma 1 5 SER 4 0 7 0 0.0 -3.2 >sigma 1 6 SER 4 0 8 0 0.0 -3.2 >sigma 1 7 GLY 3 4 7 0 0.0 -3.2 >sigma 1 8 GLY 3 6 6 2 33.3 -1.5 >sigma 1 9 TYR 6 51 29 23 79.3 0.9 . 1 10 MET 6 41 39 27 69.2 0.4 . 1 11 ASP 4 17 23 12 52.2 -0.5 . 1 12 LEU 7 97 72 53 73.6 0.6 . 1 13 MET 6 46 40 27 67.5 0.3 . 1 14 PRO 5 29 22 18 81.8 1.0 . 1 15 PHE 7 62 44 35 79.5 0.9 . 1 16 ILE 6 85 48 39 81.3 1.0 . 1 17 ASN 6 45 27 22 81.5 1.0 . 1 18 LYS 7 29 24 15 62.5 0.0 . 1 19 ALA 3 18 10 8 80.0 0.9 . 1 20 GLY 3 17 16 11 68.8 0.3 . 1 21 CYS 4 19 16 8 50.0 -0.6 . 1 22 GLU 5 29 19 15 78.9 0.8 . 1 23 CYS 4 38 23 19 82.6 1.0 >sigma 1 24 LEU 7 74 52 40 76.9 0.7 . 1 25 ASN 6 31 32 17 53.1 -0.5 . 1 26 GLU 5 35 27 14 51.9 -0.5 . 1 27 SER 4 33 19 16 84.2 1.1 >sigma 1 28 ASP 4 14 10 7 70.0 0.4 . 1 29 GLU 5 15 12 7 58.3 -0.2 . 1 30 HIS 6 34 30 20 66.7 0.2 . 1 31 GLY 3 19 16 11 68.8 0.3 . 1 32 PHE 7 53 70 35 50.0 -0.6 . 1 33 ASP 4 22 23 16 69.6 0.4 . 1 34 ASN 6 34 28 16 57.1 -0.3 . 1 35 CYS 4 39 26 16 61.5 -0.0 . 1 36 LEU 7 63 48 28 58.3 -0.2 . 1 37 ARG 7 27 25 9 36.0 -1.3 >sigma 1 38 LYS 7 28 24 18 75.0 0.6 . 1 39 ASP 4 12 8 5 62.5 0.0 . 1 40 THR 4 9 13 4 30.8 -1.6 >sigma 1 41 THR 4 13 14 8 57.1 -0.3 . 1 42 PHE 7 36 33 16 48.5 -0.7 . 1 43 LEU 7 72 65 45 69.2 0.4 . 1 44 GLU 5 28 27 14 51.9 -0.5 . 1 45 SER 4 38 29 21 72.4 0.5 . 1 46 ASP 4 18 13 9 69.2 0.4 . 1 47 CYS 4 16 18 11 61.1 -0.1 . 1 48 ASP 4 17 20 11 55.0 -0.4 . 1 49 GLU 5 34 31 20 64.5 0.1 . 1 50 GLN 7 36 34 15 44.1 -0.9 . 1 51 LEU 7 67 63 40 63.5 0.1 . 1 52 LEU 7 111 73 63 86.3 1.2 >sigma 1 53 ILE 6 78 52 36 69.2 0.4 . 1 54 THR 4 46 33 24 72.7 0.5 . 1 55 VAL 5 58 46 32 69.6 0.4 . 1 56 ALA 3 43 25 19 76.0 0.7 . 1 57 PHE 7 93 67 54 80.6 0.9 . 1 58 ASN 6 28 15 12 80.0 0.9 . 1 59 GLN 7 34 41 19 46.3 -0.8 . 1 60 PRO 5 34 29 17 58.6 -0.2 . 1 61 VAL 5 75 54 40 74.1 0.6 . 1 62 LYS 7 70 59 39 66.1 0.2 . 1 63 LEU 7 97 62 52 83.9 1.1 >sigma 1 64 TYR 6 58 44 32 72.7 0.5 . 1 65 SER 4 56 30 29 96.7 1.7 >sigma 1 66 MET 6 93 68 58 85.3 1.2 >sigma 1 67 LYS 7 57 59 38 64.4 0.1 . 1 68 PHE 7 80 65 51 78.5 0.8 . 1 69 GLN 7 39 43 20 46.5 -0.8 . 1 70 GLY 3 29 18 15 83.3 1.1 >sigma 1 71 PRO 5 30 42 21 50.0 -0.6 . 1 72 ASP 4 8 7 5 71.4 0.5 . 1 73 ASN 6 17 25 8 32.0 -1.5 >sigma 1 74 GLY 3 11 10 4 40.0 -1.1 >sigma 1 75 GLN 7 54 47 27 57.4 -0.2 . 1 76 GLY 3 24 25 15 60.0 -0.1 . 1 77 PRO 5 48 48 34 70.8 0.4 . 1 78 LYS 7 58 58 36 62.1 -0.0 . 1 79 TYR 6 72 44 33 75.0 0.6 . 1 80 VAL 5 65 47 37 78.7 0.8 . 1 81 LYS 7 83 72 46 63.9 0.1 . 1 82 ILE 6 78 75 48 64.0 0.1 . 1 83 PHE 7 90 72 52 72.2 0.5 . 1 84 ILE 6 81 67 49 73.1 0.6 . 1 85 ASN 6 43 31 24 77.4 0.8 . 1 86 LEU 7 65 40 33 82.5 1.0 >sigma 1 87 PRO 5 18 17 11 64.7 0.1 . 1 88 ARG 7 24 15 13 86.7 1.2 >sigma 1 89 SER 4 26 15 9 60.0 -0.1 . 1 90 MET 6 46 49 29 59.2 -0.2 . 1 91 ASP 4 32 24 17 70.8 0.4 . 1 92 PHE 7 41 37 19 51.4 -0.6 . 1 93 GLU 5 27 18 10 55.6 -0.3 . 1 94 GLU 5 39 37 22 59.5 -0.1 . 1 95 ALA 3 56 30 21 70.0 0.4 . 1 96 GLU 5 31 21 13 61.9 -0.0 . 1 97 ARG 7 33 26 18 69.2 0.4 . 1 98 SER 4 24 17 12 70.6 0.4 . 1 99 GLU 5 14 12 8 66.7 0.2 . 1 100 PRO 5 51 50 31 62.0 -0.0 . 1 101 THR 4 63 31 29 93.5 1.6 >sigma 1 102 GLN 7 73 65 46 70.8 0.4 . 1 103 ALA 3 40 37 25 67.6 0.3 . 1 104 LEU 7 55 41 28 68.3 0.3 . 1 105 GLU 5 34 21 17 81.0 0.9 . 1 106 LEU 7 91 63 45 71.4 0.5 . 1 107 THR 4 37 26 20 76.9 0.7 . 1 108 GLU 5 28 15 11 73.3 0.6 . 1 109 ASP 4 21 23 14 60.9 -0.1 . 1 110 ASP 4 48 39 32 82.1 1.0 >sigma 1 111 ILE 6 69 59 37 62.7 0.0 . 1 112 LYS 7 43 42 22 52.4 -0.5 . 1 113 GLU 5 24 17 13 76.5 0.7 . 1 114 ASP 4 18 21 11 52.4 -0.5 . 1 115 GLY 3 29 19 12 63.2 0.0 . 1 116 ILE 6 47 40 27 67.5 0.3 . 1 117 VAL 5 69 58 38 65.5 0.2 . 1 118 PRO 5 24 16 13 81.3 1.0 . 1 119 LEU 7 97 71 59 83.1 1.1 >sigma 1 120 ARG 7 57 54 36 66.7 0.2 . 1 121 TYR 6 48 40 26 65.0 0.1 . 1 122 VAL 5 46 33 25 75.8 0.7 . 1 123 LYS 7 51 41 27 65.9 0.2 . 1 124 PHE 7 110 76 60 78.9 0.8 . 1 125 GLN 7 50 32 22 68.8 0.3 . 1 126 ASN 6 32 24 16 66.7 0.2 . 1 127 VAL 5 76 57 42 73.7 0.6 . 1 128 ASN 6 24 20 13 65.0 0.1 . 1 129 SER 4 43 23 18 78.3 0.8 . 1 130 VAL 5 65 53 37 69.8 0.4 . 1 131 THR 4 61 48 37 77.1 0.8 . 1 132 ILE 6 81 63 42 66.7 0.2 . 1 133 PHE 7 90 70 46 65.7 0.2 . 1 134 VAL 5 74 54 34 63.0 0.0 . 1 135 GLN 7 51 42 26 61.9 -0.0 . 1 136 SER 4 22 23 13 56.5 -0.3 . 1 137 ASN 6 50 45 24 53.3 -0.5 . 1 138 GLN 7 61 54 38 70.4 0.4 . 1 139 GLY 3 23 14 10 71.4 0.5 . 1 140 GLU 5 18 11 6 54.5 -0.4 . 1 141 GLU 5 43 27 17 63.0 0.0 . 1 142 GLU 5 17 13 11 84.6 1.1 >sigma 1 143 THR 4 36 30 22 73.3 0.6 . 1 144 THR 4 40 37 23 62.2 -0.0 . 1 145 ARG 7 49 64 33 51.6 -0.5 . 1 146 ILE 6 73 66 39 59.1 -0.2 . 1 147 SER 4 30 25 14 56.0 -0.3 . 1 148 TYR 6 63 43 34 79.1 0.9 . 1 149 PHE 7 91 50 38 76.0 0.7 . 1 150 THR 4 52 33 30 90.9 1.5 >sigma 1 151 PHE 7 101 76 62 81.6 1.0 . 1 152 ILE 6 80 55 42 76.4 0.7 . 1 153 GLY 3 47 29 25 86.2 1.2 >sigma 1 154 THR 4 55 31 28 90.3 1.4 >sigma 1 155 PRO 5 42 37 25 67.6 0.3 . 1 156 VAL 5 61 42 28 66.7 0.2 . 1 157 GLN 7 17 15 9 60.0 -0.1 . 1 158 ALA 3 14 11 7 63.6 0.1 . 1 159 THR 4 9 10 5 50.0 -0.6 . 1 160 ASN 6 1 5 1 20.0 -2.1 >sigma 1 161 MET 6 4 11 2 18.2 -2.2 >sigma 1 162 ASN 6 0 9 0 0.0 -3.2 >sigma 1 163 ASP 4 3 7 3 42.9 -1.0 . 1 164 PHE 7 3 8 3 37.5 -1.3 >sigma 1 165 LYS 7 0 11 0 0.0 -3.2 >sigma 1 166 SER 4 2 10 2 20.0 -2.1 >sigma 1 167 GLY 3 4 7 3 42.9 -1.0 . 1 168 PRO 5 4 7 3 42.9 -1.0 . 1 169 SER 4 2 8 2 25.0 -1.9 >sigma 1 170 SER 4 2 7 2 28.6 -1.7 >sigma 1 171 GLY 3 2 3 2 66.7 0.2 . stop_ save_
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