NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
602906 | 2n8x | 25869 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2n8x save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 166 _NOE_completeness_stats.Total_atom_count 2574 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 907 _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 39.5 _NOE_completeness_stats.Constraint_unexpanded_count 1863 _NOE_completeness_stats.Constraint_count 1863 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1918 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 472 _NOE_completeness_stats.Constraint_surplus_count 99 _NOE_completeness_stats.Constraint_observed_count 1292 _NOE_completeness_stats.Constraint_expected_count 1836 _NOE_completeness_stats.Constraint_matched_count 725 _NOE_completeness_stats.Constraint_unmatched_count 567 _NOE_completeness_stats.Constraint_exp_nonobs_count 1111 _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 561 719 321 44.6 1.0 >sigma medium-range 281 360 130 36.1 -0.5 . long-range 450 757 274 36.2 -0.5 . 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 9 8 0 4 1 1 1 0 1 0 . 0 88.9 88.9 shell 2.00 2.50 176 111 1 27 33 30 14 4 2 0 . 0 63.1 64.3 shell 2.50 3.00 314 189 1 24 58 48 38 16 4 0 . 0 60.2 61.7 shell 3.00 3.50 521 186 0 1 18 74 49 32 10 2 . 0 35.7 48.4 shell 3.50 4.00 816 231 0 1 9 51 79 62 25 4 . 0 28.3 39.5 shell 4.00 4.50 1383 239 0 0 1 7 72 102 50 7 . 0 17.3 29.9 shell 4.50 5.00 1806 168 0 0 0 1 13 67 63 24 . 0 9.3 22.5 shell 5.00 5.50 2328 115 0 0 0 0 4 15 59 37 . 0 4.9 17.0 shell 5.50 6.00 2662 40 0 0 0 0 0 0 22 18 . 0 1.5 12.9 shell 6.00 6.50 3005 4 0 0 0 0 0 0 1 3 . 0 0.1 9.9 shell 6.50 7.00 3255 1 0 0 0 0 0 0 0 1 . 0 0.0 7.9 shell 7.00 7.50 3426 0 0 0 0 0 0 0 0 0 . 0 0.0 6.6 shell 7.50 8.00 3757 0 0 0 0 0 0 0 0 0 . 0 0.0 5.5 shell 8.00 8.50 4033 0 0 0 0 0 0 0 0 0 . 0 0.0 4.7 shell 8.50 9.00 4158 0 0 0 0 0 0 0 0 0 . 0 0.0 4.1 sums . . 31649 1292 2 57 120 212 270 298 237 96 . 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 3 0 0.0 -1.9 >sigma 1 2 THR 4 1 6 1 16.7 -1.1 >sigma 1 3 SER 4 1 7 1 14.3 -1.2 >sigma 1 4 GLY 3 3 7 1 14.3 -1.2 >sigma 1 5 PHE 7 12 8 5 62.5 1.1 >sigma 1 6 GLN 7 13 9 8 88.9 2.4 >sigma 1 7 LEU 7 9 10 7 70.0 1.5 >sigma 1 8 ARG 7 10 10 5 50.0 0.5 . 1 9 GLY 3 9 7 4 57.1 0.9 . 1 10 LEU 7 14 11 6 54.5 0.7 . 1 11 GLY 3 13 7 6 85.7 2.3 >sigma 1 12 ASP 4 11 8 3 37.5 -0.1 . 1 13 ALA 3 8 5 4 80.0 2.0 >sigma 1 14 GLN 7 11 8 5 62.5 1.1 >sigma 1 15 PHE 7 20 16 9 56.3 0.8 . 1 16 ALA 3 16 17 12 70.6 1.5 >sigma 1 17 LEU 7 26 35 17 48.6 0.4 . 1 18 LYS 7 12 15 10 66.7 1.3 >sigma 1 19 GLU 5 40 41 23 56.1 0.8 . 1 20 ILE 6 39 54 23 42.6 0.2 . 1 21 ASP 4 30 22 14 63.6 1.2 >sigma 1 22 VAL 5 18 44 7 15.9 -1.2 >sigma 1 23 SER 4 8 16 4 25.0 -0.7 . 1 24 ALA 3 14 22 8 36.4 -0.2 . 1 25 ARG 7 6 17 2 11.8 -1.4 >sigma 1 26 ASN 6 0 8 0 0.0 -1.9 >sigma 1 27 ALA 3 3 7 1 14.3 -1.2 >sigma 1 28 TYR 6 8 13 4 30.8 -0.4 . 1 29 GLY 3 1 9 0 0.0 -1.9 >sigma 1 30 PRO 5 0 11 0 0.0 -1.9 >sigma 1 31 THR 4 1 18 1 5.6 -1.7 >sigma 1 32 VAL 5 18 30 9 30.0 -0.5 . 1 33 ARG 7 4 20 2 10.0 -1.4 >sigma 1 34 GLU 5 0 24 0 0.0 -1.9 >sigma 1 35 LEU 7 20 55 9 16.4 -1.1 >sigma 1 36 LYS 7 13 47 10 21.3 -0.9 . 1 37 GLU 5 7 17 5 29.4 -0.5 . 1 38 THR 4 28 26 12 46.2 0.3 . 1 39 LEU 7 22 57 15 26.3 -0.6 . 1 40 GLU 5 16 19 8 42.1 0.1 . 1 41 ASN 6 17 15 8 53.3 0.7 . 1 42 SER 4 11 14 6 42.9 0.2 . 1 43 GLY 3 6 7 2 28.6 -0.5 . 1 44 VAL 5 36 35 19 54.3 0.7 . 1 45 LYS 7 32 28 17 60.7 1.0 >sigma 1 46 VAL 5 19 42 13 31.0 -0.4 . 1 47 THR 4 30 30 21 70.0 1.5 >sigma 1 48 SER 4 10 9 5 55.6 0.8 . 1 49 ASN 6 12 9 6 66.7 1.3 >sigma 1 50 ALA 3 30 25 17 68.0 1.4 >sigma 1 51 PRO 5 16 20 9 45.0 0.3 . 1 52 TYR 6 40 42 25 59.5 1.0 . 1 53 HIS 6 19 24 12 50.0 0.5 . 1 54 LEU 7 35 64 22 34.4 -0.3 . 1 55 VAL 5 17 28 7 25.0 -0.7 . 1 56 LEU 7 27 48 14 29.2 -0.5 . 1 57 VAL 5 18 36 9 25.0 -0.7 . 1 58 ARG 7 11 20 6 30.0 -0.5 . 1 59 GLU 5 8 18 4 22.2 -0.8 . 1 60 ASP 4 16 12 8 66.7 1.3 >sigma 1 61 ASN 6 6 8 5 62.5 1.1 >sigma 1 62 GLN 7 2 16 2 12.5 -1.3 >sigma 1 63 GLN 7 5 16 3 18.8 -1.0 >sigma 1 64 ARG 7 3 7 0 0.0 -1.9 >sigma 1 65 THR 4 6 19 3 15.8 -1.2 >sigma 1 66 VAL 5 12 22 8 36.4 -0.2 . 1 67 SER 4 9 14 5 35.7 -0.2 . 1 68 TYR 6 21 23 7 30.4 -0.4 . 1 69 THR 4 7 8 3 37.5 -0.1 . 1 70 GLY 3 2 7 2 28.6 -0.5 . 1 71 SER 4 3 7 0 0.0 -1.9 >sigma 1 72 ALA 3 10 12 5 41.7 0.1 . 1 73 ARG 7 9 8 4 50.0 0.5 . 1 74 GLY 3 7 11 3 27.3 -0.6 . 1 75 ALA 3 5 17 5 29.4 -0.5 . 1 76 GLU 5 0 8 0 0.0 -1.9 >sigma 1 77 PHE 7 8 16 4 25.0 -0.7 . 1 78 GLU 5 9 21 6 28.6 -0.5 . 1 79 LEU 7 18 30 10 33.3 -0.3 . 1 80 THR 4 8 22 6 27.3 -0.6 . 1 81 ASN 6 17 25 7 28.0 -0.6 . 1 82 THR 4 21 24 13 54.2 0.7 . 1 83 ILE 6 42 56 23 41.1 0.1 . 1 84 ASN 6 27 23 16 69.6 1.5 >sigma 1 85 TYR 6 68 60 39 65.0 1.3 >sigma 1 86 GLU 5 20 31 10 32.3 -0.4 . 1 87 ILE 6 51 68 34 50.0 0.5 . 1 88 VAL 5 28 38 16 42.1 0.1 . 1 89 GLY 3 14 22 10 45.5 0.3 . 1 90 ALA 3 16 17 12 70.6 1.5 >sigma 1 91 ASN 6 20 16 9 56.3 0.8 . 1 92 ASP 4 11 9 8 88.9 2.4 >sigma 1 93 LEU 7 36 36 18 50.0 0.5 . 1 94 VAL 5 24 22 11 50.0 0.5 . 1 95 LEU 7 43 67 26 38.8 -0.0 . 1 96 MET 6 29 31 17 54.8 0.8 . 1 97 SER 4 19 15 11 73.3 1.7 >sigma 1 98 ASN 6 18 16 9 56.3 0.8 . 1 99 GLN 7 26 25 14 56.0 0.8 . 1 100 VAL 5 32 45 26 57.8 0.9 . 1 101 GLN 7 23 20 16 80.0 2.0 >sigma 1 102 VAL 5 31 39 19 48.7 0.5 . 1 103 GLN 7 15 14 8 57.1 0.9 . 1 104 LYS 7 10 20 4 20.0 -1.0 . 1 105 VAL 5 16 19 7 36.8 -0.1 . 1 106 TYR 6 29 32 16 50.0 0.5 . 1 107 VAL 5 8 7 3 42.9 0.2 . 1 108 HIS 6 10 7 3 42.9 0.2 . 1 109 ASP 4 12 11 5 45.5 0.3 . 1 110 GLU 5 14 9 5 55.6 0.8 . 1 111 ASN 6 8 11 4 36.4 -0.2 . 1 112 ASN 6 23 27 14 51.9 0.6 . 1 113 LEU 7 10 15 3 20.0 -1.0 . 1 114 ILE 6 16 23 8 34.8 -0.2 . 1 115 GLY 3 16 19 11 57.9 0.9 . 1 116 SER 4 26 23 9 39.1 -0.0 . 1 117 ASP 4 18 14 7 50.0 0.5 . 1 118 GLN 7 9 15 5 33.3 -0.3 . 1 119 GLU 5 14 17 4 23.5 -0.8 . 1 120 ALA 3 19 25 10 40.0 0.0 . 1 121 ALA 3 11 14 4 28.6 -0.5 . 1 122 GLN 7 6 16 4 25.0 -0.7 . 1 123 LEU 7 14 30 11 36.7 -0.1 . 1 124 ARG 7 5 19 3 15.8 -1.2 >sigma 1 125 SER 4 5 12 3 25.0 -0.7 . 1 126 GLU 5 4 15 2 13.3 -1.3 >sigma 1 127 MET 6 2 32 2 6.3 -1.6 >sigma 1 128 ARG 7 0 12 0 0.0 -1.9 >sigma 1 129 ARG 7 5 15 1 6.7 -1.6 >sigma 1 130 ASP 4 16 23 9 39.1 -0.0 . 1 131 LEU 7 15 42 7 16.7 -1.1 >sigma 1 132 ILE 6 27 48 15 31.3 -0.4 . 1 133 GLN 7 12 19 7 36.8 -0.1 . 1 134 GLN 7 9 20 3 15.0 -1.2 >sigma 1 135 LEU 7 35 58 22 37.9 -0.1 . 1 136 SER 4 16 23 6 26.1 -0.7 . 1 137 MET 6 10 21 6 28.6 -0.5 . 1 138 ARG 7 9 18 5 27.8 -0.6 . 1 139 LEU 7 11 48 5 10.4 -1.4 >sigma 1 140 GLN 7 13 21 6 28.6 -0.5 . 1 141 ALA 3 9 11 6 54.5 0.7 . 1 142 LEU 7 20 35 12 34.3 -0.3 . 1 143 THR 4 20 20 12 60.0 1.0 >sigma 1 144 PRO 5 21 25 12 48.0 0.4 . 1 145 ALA 3 17 18 10 55.6 0.8 . 1 146 GLN 7 15 18 8 44.4 0.2 . 1 147 LEU 7 42 58 25 43.1 0.2 . 1 148 ASP 4 25 16 11 68.8 1.4 >sigma 1 149 GLU 5 15 19 9 47.4 0.4 . 1 150 ALA 3 22 23 12 52.2 0.6 . 1 151 GLN 7 32 50 25 50.0 0.5 . 1 152 ARG 7 13 20 7 35.0 -0.2 . 1 153 GLN 7 9 18 6 33.3 -0.3 . 1 154 ALA 3 18 23 11 47.8 0.4 . 1 155 GLU 5 25 24 16 66.7 1.3 >sigma 1 156 ALA 3 11 17 6 35.3 -0.2 . 1 157 LYS 7 5 17 2 11.8 -1.4 >sigma 1 158 ALA 3 6 16 4 25.0 -0.7 . 1 159 LYS 7 17 29 11 37.9 -0.1 . 1 160 ALA 3 15 23 12 52.2 0.6 . 1 161 GLU 5 11 16 8 50.0 0.5 . 1 162 ALA 3 9 19 9 47.4 0.4 . 1 163 GLU 5 20 20 15 75.0 1.7 >sigma 1 164 ALA 3 13 13 6 46.2 0.3 . 1 165 LEU 7 11 15 8 53.3 0.7 . 1 166 ARG 7 4 6 4 66.7 1.3 >sigma stop_ save_
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