NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
454342 | 2yue | 11351 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2yue save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 168 _NOE_completeness_stats.Total_atom_count 2620 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 918 _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 55.8 _NOE_completeness_stats.Constraint_unexpanded_count 2983 _NOE_completeness_stats.Constraint_count 2983 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2605 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 70 _NOE_completeness_stats.Constraint_intraresidue_count 654 _NOE_completeness_stats.Constraint_surplus_count 194 _NOE_completeness_stats.Constraint_observed_count 2065 _NOE_completeness_stats.Constraint_expected_count 2432 _NOE_completeness_stats.Constraint_matched_count 1357 _NOE_completeness_stats.Constraint_unmatched_count 708 _NOE_completeness_stats.Constraint_exp_nonobs_count 1075 _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 643 711 436 61.3 0.9 . medium-range 299 355 175 49.3 -0.9 . long-range 1123 1366 746 54.6 -0.1 . 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 30 26 0 3 12 7 4 0 0 0 . 0 86.7 86.7 shell 2.00 2.50 342 270 6 19 118 80 36 10 1 0 . 0 78.9 79.6 shell 2.50 3.00 445 310 0 6 65 125 82 30 2 0 . 0 69.7 74.2 shell 3.00 3.50 634 360 0 0 18 128 157 55 2 0 . 0 56.8 66.6 shell 3.50 4.00 981 391 0 0 1 65 194 109 21 1 . 0 39.9 55.8 shell 4.00 4.50 1669 386 0 0 0 2 121 212 46 5 . 0 23.1 42.5 shell 4.50 5.00 2196 227 0 0 0 0 5 100 90 32 . 0 10.3 31.3 shell 5.00 5.50 2538 87 0 0 0 0 0 2 31 54 . 0 3.4 23.3 shell 5.50 6.00 3046 8 0 0 0 0 0 1 1 6 . 0 0.3 17.4 shell 6.00 6.50 3469 0 0 0 0 0 0 0 0 0 . 0 0.0 13.5 shell 6.50 7.00 3846 0 0 0 0 0 0 0 0 0 . 0 0.0 10.8 shell 7.00 7.50 4341 0 0 0 0 0 0 0 0 0 . 0 0.0 8.8 shell 7.50 8.00 4765 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3 shell 8.00 8.50 5162 0 0 0 0 0 0 0 0 0 . 0 0.0 6.2 shell 8.50 9.00 5558 0 0 0 0 0 0 0 0 0 . 0 0.0 5.3 sums . . 39022 2065 6 28 214 407 599 519 194 98 . 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 -2.8 >sigma 1 2 SER 4 0 6 0 0.0 -2.8 >sigma 1 3 SER 4 0 7 0 0.0 -2.8 >sigma 1 4 GLY 3 0 6 0 0.0 -2.8 >sigma 1 5 SER 4 0 7 0 0.0 -2.8 >sigma 1 6 SER 4 2 7 2 28.6 -1.3 >sigma 1 7 GLY 3 5 6 4 66.7 0.8 . 1 8 PRO 5 9 9 5 55.6 0.2 . 1 9 LEU 7 39 37 22 59.5 0.4 . 1 10 GLN 7 26 32 17 53.1 0.0 . 1 11 PHE 7 40 53 28 52.8 0.0 . 1 12 HIS 6 35 41 25 61.0 0.5 . 1 13 SER 4 12 11 6 54.5 0.1 . 1 14 VAL 5 45 56 27 48.2 -0.2 . 1 15 HIS 6 18 24 12 50.0 -0.1 . 1 16 GLY 3 14 25 10 40.0 -0.7 . 1 17 ASP 4 5 8 4 50.0 -0.1 . 1 18 ASN 6 6 10 5 50.0 -0.1 . 1 19 ILE 6 35 52 24 46.2 -0.3 . 1 20 ARG 7 19 25 15 60.0 0.4 . 1 21 ILE 6 31 44 23 52.3 -0.0 . 1 22 SER 4 2 10 2 20.0 -1.7 >sigma 1 23 ARG 7 6 35 4 11.4 -2.2 >sigma 1 24 ASP 4 0 10 0 0.0 -2.8 >sigma 1 25 GLY 3 4 12 0 0.0 -2.8 >sigma 1 26 THR 4 4 26 4 15.4 -2.0 >sigma 1 27 LEU 7 34 63 24 38.1 -0.8 . 1 28 ALA 3 31 36 24 66.7 0.8 . 1 29 ARG 7 17 31 11 35.5 -0.9 . 1 30 ARG 7 21 34 14 41.2 -0.6 . 1 31 PHE 7 21 23 13 56.5 0.2 . 1 32 GLU 5 12 14 8 57.1 0.3 . 1 33 SER 4 7 9 6 66.7 0.8 . 1 34 PHE 7 2 7 2 28.6 -1.3 >sigma 1 35 CYS 4 5 9 3 33.3 -1.0 >sigma 1 36 ARG 7 9 17 6 35.3 -0.9 . 1 37 ALA 3 16 22 9 40.9 -0.6 . 1 38 ILE 6 40 63 31 49.2 -0.2 . 1 39 THR 4 23 39 18 46.2 -0.3 . 1 40 PHE 7 46 63 29 46.0 -0.3 . 1 41 SER 4 18 25 13 52.0 -0.0 . 1 42 ALA 3 23 30 19 63.3 0.6 . 1 43 ARG 7 19 22 12 54.5 0.1 . 1 44 PRO 5 25 30 20 66.7 0.8 . 1 45 VAL 5 42 40 24 60.0 0.4 . 1 46 ARG 7 17 23 10 43.5 -0.5 . 1 47 ILE 6 44 43 27 62.8 0.6 . 1 48 ASN 6 21 20 9 45.0 -0.4 . 1 49 GLU 5 13 31 6 19.4 -1.8 >sigma 1 50 ARG 7 20 34 13 38.2 -0.8 . 1 51 ILE 6 41 47 24 51.1 -0.1 . 1 52 CYS 4 25 24 17 70.8 1.0 . 1 53 VAL 5 43 49 30 61.2 0.5 . 1 54 LYS 7 35 46 23 50.0 -0.1 . 1 55 PHE 7 58 53 38 71.7 1.0 >sigma 1 56 ALA 3 31 24 21 87.5 1.9 >sigma 1 57 GLU 5 27 26 16 61.5 0.5 . 1 58 ILE 6 43 45 25 55.6 0.2 . 1 59 SER 4 15 21 11 52.4 0.0 . 1 60 ASN 6 3 5 1 20.0 -1.7 >sigma 1 61 ASN 6 7 6 3 50.0 -0.1 . 1 62 TRP 10 11 18 8 44.4 -0.4 . 1 63 ASN 6 6 7 5 71.4 1.0 >sigma 1 64 GLY 3 5 5 3 60.0 0.4 . 1 65 GLY 3 2 7 1 14.3 -2.0 >sigma 1 66 ILE 6 28 41 21 51.2 -0.1 . 1 67 ARG 7 22 29 18 62.1 0.5 . 1 68 PHE 7 57 63 43 68.3 0.9 . 1 69 GLY 3 23 22 15 68.2 0.8 . 1 70 PHE 7 66 67 50 74.6 1.2 >sigma 1 71 THR 4 44 39 32 82.1 1.6 >sigma 1 72 SER 4 13 23 9 39.1 -0.7 . 1 73 ASN 6 17 22 13 59.1 0.4 . 1 74 ASP 4 19 19 12 63.2 0.6 . 1 75 PRO 5 34 50 22 44.0 -0.4 . 1 76 VAL 5 23 31 15 48.4 -0.2 . 1 77 THR 4 19 19 13 68.4 0.9 . 1 78 LEU 7 44 50 32 64.0 0.6 . 1 79 GLU 5 27 31 18 58.1 0.3 . 1 80 GLY 3 10 10 5 50.0 -0.1 . 1 81 THR 4 11 11 6 54.5 0.1 . 1 82 LEU 7 39 47 28 59.6 0.4 . 1 83 PRO 5 26 29 20 69.0 0.9 . 1 84 LYS 7 10 16 8 50.0 -0.1 . 1 85 TYR 6 20 21 13 61.9 0.5 . 1 86 ALA 3 27 34 22 64.7 0.7 . 1 87 CYS 4 8 25 6 24.0 -1.5 >sigma 1 88 PRO 5 5 17 3 17.6 -1.9 >sigma 1 89 ASP 4 16 21 9 42.9 -0.5 . 1 90 LEU 7 36 53 22 41.5 -0.6 . 1 91 THR 4 22 24 11 45.8 -0.3 . 1 92 ASN 6 11 14 4 28.6 -1.3 >sigma 1 93 ARG 7 18 24 13 54.2 0.1 . 1 94 PRO 5 6 9 5 55.6 0.2 . 1 95 GLY 3 6 14 4 28.6 -1.3 >sigma 1 96 PHE 7 42 51 33 64.7 0.7 . 1 97 TRP 10 63 61 45 73.8 1.1 >sigma 1 98 ALA 3 21 26 15 57.7 0.3 . 1 99 LYS 7 33 45 23 51.1 -0.1 . 1 100 ALA 3 12 15 10 66.7 0.8 . 1 101 LEU 7 50 55 33 60.0 0.4 . 1 102 HIS 6 27 22 15 68.2 0.8 . 1 103 GLU 5 16 12 8 66.7 0.8 . 1 104 GLN 7 15 21 10 47.6 -0.3 . 1 105 TYR 6 37 45 22 48.9 -0.2 . 1 106 CYS 4 15 11 6 54.5 0.1 . 1 107 GLU 5 21 19 12 63.2 0.6 . 1 108 LYS 7 32 40 23 57.5 0.3 . 1 109 ASP 4 20 20 13 65.0 0.7 . 1 110 ASN 6 35 33 21 63.6 0.6 . 1 111 ILE 6 39 40 21 52.5 0.0 . 1 112 LEU 7 58 62 40 64.5 0.7 . 1 113 TYR 6 43 41 26 63.4 0.6 . 1 114 TYR 6 48 52 34 65.4 0.7 . 1 115 TYR 6 54 47 31 66.0 0.7 . 1 116 VAL 5 65 50 37 74.0 1.2 >sigma 1 117 ASN 6 36 33 23 69.7 0.9 . 1 118 GLY 3 13 12 7 58.3 0.3 . 1 119 ALA 3 19 15 7 46.7 -0.3 . 1 120 GLY 3 25 18 14 77.8 1.4 >sigma 1 121 ASP 4 26 29 17 58.6 0.3 . 1 122 VAL 5 67 57 40 70.2 1.0 . 1 123 ILE 6 54 48 35 72.9 1.1 >sigma 1 124 TYR 6 50 61 36 59.0 0.4 . 1 125 GLY 3 24 23 17 73.9 1.2 >sigma 1 126 ILE 6 50 60 37 61.7 0.5 . 1 127 ASN 6 21 22 15 68.2 0.8 . 1 128 ASN 6 9 9 6 66.7 0.8 . 1 129 GLU 5 12 15 7 46.7 -0.3 . 1 130 GLU 5 21 20 15 75.0 1.2 >sigma 1 131 LYS 7 25 29 18 62.1 0.5 . 1 132 GLY 3 18 15 13 86.7 1.8 >sigma 1 133 VAL 5 24 28 16 57.1 0.3 . 1 134 ILE 6 46 51 30 58.8 0.3 . 1 135 LEU 7 69 74 47 63.5 0.6 . 1 136 THR 4 27 25 13 52.0 -0.0 . 1 137 GLY 3 9 12 6 50.0 -0.1 . 1 138 ILE 6 70 63 48 76.2 1.3 >sigma 1 139 ASP 4 20 16 10 62.5 0.5 . 1 140 THR 4 29 24 16 66.7 0.8 . 1 141 ARG 7 9 9 5 55.6 0.2 . 1 142 SER 4 10 9 6 66.7 0.8 . 1 143 LEU 7 31 22 20 90.9 2.1 >sigma 1 144 LEU 7 47 37 29 78.4 1.4 >sigma 1 145 TRP 10 45 55 29 52.7 0.0 . 1 146 THR 4 27 38 20 52.6 0.0 . 1 147 VAL 5 40 43 28 65.1 0.7 . 1 148 ILE 6 39 52 26 50.0 -0.1 . 1 149 ASP 4 13 21 10 47.6 -0.3 . 1 150 ILE 6 30 38 16 42.1 -0.5 . 1 151 TYR 6 2 12 2 16.7 -1.9 >sigma 1 152 GLY 3 2 11 2 18.2 -1.8 >sigma 1 153 ASN 6 9 20 6 30.0 -1.2 >sigma 1 154 CYS 4 12 21 9 42.9 -0.5 . 1 155 THR 4 19 29 11 37.9 -0.8 . 1 156 GLY 3 26 26 14 53.8 0.1 . 1 157 ILE 6 41 53 25 47.2 -0.3 . 1 158 GLU 5 29 41 23 56.1 0.2 . 1 159 PHE 7 49 48 28 58.3 0.3 . 1 160 LEU 7 40 46 28 60.9 0.5 . 1 161 ASP 4 19 20 13 65.0 0.7 . 1 162 SER 4 16 23 12 52.2 -0.0 . 1 163 ARG 7 9 16 5 31.3 -1.1 >sigma 1 164 ILE 6 31 28 20 71.4 1.0 >sigma 1 165 TYR 6 44 31 24 77.4 1.3 >sigma 1 166 MET 6 23 25 12 48.0 -0.2 . 1 167 TYR 6 12 10 8 80.0 1.5 >sigma 1 168 GLN 7 4 6 4 66.7 0.8 . stop_ save_
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