NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
533996 | 2l3f | 17191 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2l3f 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 2585 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 921 _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 50.7 _NOE_completeness_stats.Constraint_unexpanded_count 2776 _NOE_completeness_stats.Constraint_count 2776 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2545 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 3 _NOE_completeness_stats.Constraint_intraresidue_count 771 _NOE_completeness_stats.Constraint_surplus_count 208 _NOE_completeness_stats.Constraint_observed_count 1794 _NOE_completeness_stats.Constraint_expected_count 2370 _NOE_completeness_stats.Constraint_matched_count 1201 _NOE_completeness_stats.Constraint_unmatched_count 593 _NOE_completeness_stats.Constraint_exp_nonobs_count 1169 _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 601 654 379 58.0 1.0 . medium-range 393 509 253 49.7 -0.3 . long-range 800 1207 569 47.1 -0.7 . 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 23 20 0 0 3 9 5 2 1 0 . 0 87.0 87.0 shell 2.00 2.50 266 211 0 0 20 96 67 24 4 0 . 0 79.3 79.9 shell 2.50 3.00 438 301 0 0 4 70 123 77 25 2 . 0 68.7 73.2 shell 3.00 3.50 642 319 0 0 2 32 91 143 36 11 . 4 49.7 62.2 shell 3.50 4.00 1001 350 0 0 1 6 73 159 85 19 . 7 35.0 50.7 shell 4.00 4.50 1620 322 0 0 0 0 16 95 146 51 . 14 19.9 38.2 shell 4.50 5.00 2254 198 0 0 0 0 2 25 74 76 . 21 8.8 27.6 shell 5.00 5.50 2783 56 0 0 0 0 0 0 10 25 . 21 2.0 19.7 shell 5.50 6.00 3243 16 0 0 0 0 0 0 0 8 . 8 0.5 14.6 shell 6.00 6.50 3654 1 0 0 0 0 0 0 0 0 . 1 0.0 11.3 shell 6.50 7.00 4063 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0 shell 7.00 7.50 4576 0 0 0 0 0 0 0 0 0 . 0 0.0 7.3 shell 7.50 8.00 4953 0 0 0 0 0 0 0 0 0 . 0 0.0 6.1 shell 8.00 8.50 5385 0 0 0 0 0 0 0 0 0 . 0 0.0 5.1 shell 8.50 9.00 5821 0 0 0 0 0 0 0 0 0 . 0 0.0 4.4 sums . . 40722 1794 0 0 30 213 377 525 381 192 . 76 . . 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 1 4 0 0.0 -3.0 >sigma 1 2 ILE 6 28 25 17 68.0 1.0 >sigma 1 3 LYS 7 26 35 18 51.4 0.0 . 1 4 ARG 7 22 30 16 53.3 0.2 . 1 5 GLY 3 12 17 7 41.2 -0.6 . 1 6 PHE 7 27 44 20 45.5 -0.3 . 1 7 PRO 5 10 10 9 90.0 2.3 >sigma 1 8 ALA 3 22 22 15 68.2 1.0 >sigma 1 9 VAL 5 38 44 26 59.1 0.5 . 1 10 LEU 7 37 44 16 36.4 -0.8 . 1 11 ASP 4 17 21 8 38.1 -0.7 . 1 12 GLU 5 12 10 7 70.0 1.1 >sigma 1 13 ASN 6 11 17 8 47.1 -0.2 . 1 14 THR 4 34 32 21 65.6 0.9 . 1 15 GLU 5 23 35 14 40.0 -0.6 . 1 16 ILE 6 41 69 33 47.8 -0.2 . 1 17 LEU 7 50 71 39 54.9 0.2 . 1 18 ILE 6 41 61 29 47.5 -0.2 . 1 19 LEU 7 37 63 28 44.4 -0.4 . 1 20 GLY 3 7 15 5 33.3 -1.0 >sigma 1 21 SER 4 15 27 12 44.4 -0.4 . 1 22 LEU 7 52 55 35 63.6 0.8 . 1 23 PRO 5 14 34 9 26.5 -1.4 >sigma 1 24 SER 4 5 13 5 38.5 -0.7 . 1 25 ASP 4 11 16 10 62.5 0.7 . 1 26 GLU 5 14 22 14 63.6 0.8 . 1 27 SER 4 12 28 9 32.1 -1.1 >sigma 1 28 ILE 6 37 56 33 58.9 0.5 . 1 29 ARG 7 9 17 9 52.9 0.1 . 1 30 LYS 7 16 28 12 42.9 -0.5 . 1 31 GLN 7 20 21 14 66.7 0.9 . 1 32 GLN 7 13 28 8 28.6 -1.3 >sigma 1 33 TYR 6 21 39 12 30.8 -1.2 >sigma 1 34 TYR 6 3 34 1 2.9 -2.8 >sigma 1 35 GLY 3 7 20 5 25.0 -1.5 >sigma 1 36 ASN 6 9 12 6 50.0 -0.0 . 1 37 PRO 5 7 8 6 75.0 1.4 >sigma 1 38 GLY 3 4 7 4 57.1 0.4 . 1 39 ASN 6 6 13 5 38.5 -0.7 . 1 40 ASP 4 5 17 3 17.6 -1.9 >sigma 1 41 PHE 7 7 46 5 10.9 -2.3 >sigma 1 42 TRP 10 29 65 20 30.8 -1.2 >sigma 1 43 ARG 7 10 18 6 33.3 -1.0 >sigma 1 44 LEU 7 27 43 18 41.9 -0.5 . 1 45 VAL 5 43 54 32 59.3 0.5 . 1 46 GLY 3 15 29 11 37.9 -0.8 . 1 47 HIS 6 9 16 6 37.5 -0.8 . 1 48 ALA 3 34 29 19 65.5 0.9 . 1 49 ILE 6 47 60 29 48.3 -0.1 . 1 50 GLY 3 8 9 3 33.3 -1.0 >sigma 1 51 GLU 5 15 27 12 44.4 -0.4 . 1 52 ASN 6 11 12 7 58.3 0.4 . 1 53 LEU 7 38 68 26 38.2 -0.7 . 1 54 GLN 7 14 19 9 47.4 -0.2 . 1 55 ASP 4 12 16 10 62.5 0.7 . 1 56 MET 6 27 40 16 40.0 -0.6 . 1 57 ALA 3 17 12 9 75.0 1.4 >sigma 1 58 TYR 6 21 41 16 39.0 -0.7 . 1 59 GLU 5 21 19 15 78.9 1.7 >sigma 1 60 LYS 7 25 28 19 67.9 1.0 >sigma 1 61 LYS 7 23 67 17 25.4 -1.5 >sigma 1 62 LEU 7 40 51 27 52.9 0.1 . 1 63 LYS 7 16 20 10 50.0 -0.0 . 1 64 THR 4 23 32 17 53.1 0.1 . 1 65 LEU 7 45 67 31 46.3 -0.3 . 1 66 LYS 7 33 46 19 41.3 -0.6 . 1 67 HIS 6 16 17 11 64.7 0.8 . 1 68 ASN 6 30 43 23 53.5 0.2 . 1 69 ARG 7 12 31 9 29.0 -1.3 >sigma 1 70 ILE 6 34 64 27 42.2 -0.5 . 1 71 GLY 3 20 22 11 50.0 -0.0 . 1 72 LEU 7 40 53 27 50.9 0.0 . 1 73 TRP 10 49 55 35 63.6 0.8 . 1 74 ASP 4 11 25 10 40.0 -0.6 . 1 75 VAL 5 48 54 33 61.1 0.6 . 1 76 PHE 7 29 52 19 36.5 -0.8 . 1 77 LYS 7 19 30 10 33.3 -1.0 >sigma 1 78 ALA 3 34 31 20 64.5 0.8 . 1 79 GLY 3 21 22 14 63.6 0.8 . 1 80 SER 4 18 21 14 66.7 0.9 . 1 81 ARG 7 8 6 5 83.3 1.9 >sigma 1 82 GLU 5 10 7 6 85.7 2.1 >sigma 1 83 GLY 3 6 8 4 50.0 -0.0 . 1 84 SER 4 2 7 2 28.6 -1.3 >sigma 1 85 GLN 7 4 9 2 22.2 -1.7 >sigma 1 86 ASP 4 5 9 3 33.3 -1.0 >sigma 1 87 SER 4 9 6 5 83.3 1.9 >sigma 1 88 LYS 7 8 6 5 83.3 1.9 >sigma 1 89 ILE 6 35 47 26 55.3 0.3 . 1 90 GLY 3 13 8 5 62.5 0.7 . 1 91 ASP 4 11 17 7 41.2 -0.6 . 1 92 GLU 5 9 11 3 27.3 -1.4 >sigma 1 93 GLU 5 27 19 12 63.2 0.7 . 1 94 ILE 6 41 34 22 64.7 0.8 . 1 95 ASN 6 24 30 14 46.7 -0.2 . 1 96 ASP 4 12 5 4 80.0 1.7 >sigma 1 97 PHE 7 57 58 43 74.1 1.4 >sigma 1 98 SER 4 9 11 7 63.6 0.8 . 1 99 GLY 3 6 12 5 41.7 -0.5 . 1 100 LEU 7 65 57 38 66.7 0.9 . 1 101 LYS 7 18 19 12 63.2 0.7 . 1 102 GLU 5 19 16 13 81.3 1.8 >sigma 1 103 MET 6 43 36 26 72.2 1.3 >sigma 1 104 VAL 5 73 56 43 76.8 1.5 >sigma 1 105 PRO 5 13 18 11 61.1 0.6 . 1 106 LYS 7 14 25 10 40.0 -0.6 . 1 107 LEU 7 51 59 38 64.4 0.8 . 1 108 ARG 7 12 21 10 47.6 -0.2 . 1 109 LEU 7 41 51 27 52.9 0.1 . 1 110 ILE 6 58 70 42 60.0 0.5 . 1 111 CYS 4 26 30 18 60.0 0.5 . 1 112 PHE 7 56 69 43 62.3 0.7 . 1 113 ASN 6 14 20 11 55.0 0.3 . 1 114 GLY 3 8 18 6 33.3 -1.0 >sigma 1 115 ARG 7 14 15 8 53.3 0.2 . 1 116 LYS 7 21 31 12 38.7 -0.7 . 1 117 ALA 3 31 37 21 56.8 0.4 . 1 118 GLY 3 16 25 12 48.0 -0.2 . 1 119 GLU 5 18 18 9 50.0 -0.0 . 1 120 TYR 6 46 38 27 71.1 1.2 >sigma 1 121 GLU 5 24 35 17 48.6 -0.1 . 1 122 PRO 5 14 19 11 57.9 0.4 . 1 123 LEU 7 42 35 24 68.6 1.1 >sigma 1 124 LEU 7 70 63 43 68.3 1.0 >sigma 1 125 ARG 7 23 25 15 60.0 0.5 . 1 126 GLY 3 11 9 5 55.6 0.3 . 1 127 MET 6 43 34 23 67.6 1.0 . 1 128 GLY 3 8 8 4 50.0 -0.0 . 1 129 TYR 6 47 43 31 72.1 1.3 >sigma 1 130 GLU 5 26 15 10 66.7 0.9 . 1 131 THR 4 39 39 28 71.8 1.2 >sigma 1 132 LYS 7 31 46 20 43.5 -0.4 . 1 133 VAL 5 32 28 20 71.4 1.2 >sigma 1 134 LEU 7 38 53 27 50.9 0.0 . 1 135 PRO 5 13 25 8 32.0 -1.1 >sigma 1 136 SER 4 14 19 10 52.6 0.1 . 1 137 SER 4 8 19 8 42.1 -0.5 . 1 138 SER 4 12 16 9 56.3 0.3 . 1 139 GLY 3 5 12 3 25.0 -1.5 >sigma 1 140 ALA 3 8 11 6 54.5 0.2 . 1 141 ASN 6 16 20 8 40.0 -0.6 . 1 142 ARG 7 6 20 3 15.0 -2.1 >sigma 1 143 ARG 7 10 14 7 50.0 -0.0 . 1 144 PHE 7 8 17 7 41.2 -0.6 . 1 145 SER 4 4 14 4 28.6 -1.3 >sigma 1 146 LYS 7 3 9 2 22.2 -1.7 >sigma 1 147 ASN 6 8 8 4 50.0 -0.0 . 1 148 ARG 7 10 27 7 25.9 -1.5 >sigma 1 149 GLU 5 14 18 11 61.1 0.6 . 1 150 SER 4 13 13 8 61.5 0.6 . 1 151 GLU 5 18 26 10 38.5 -0.7 . 1 152 TRP 10 49 76 30 39.5 -0.7 . 1 153 GLU 5 28 26 18 69.2 1.1 >sigma 1 154 ALA 3 26 18 15 83.3 1.9 >sigma 1 155 VAL 5 32 40 23 57.5 0.4 . 1 156 PHE 7 57 77 45 58.4 0.5 . 1 157 ARG 7 11 20 8 40.0 -0.6 . 1 158 HIS 6 10 21 6 28.6 -1.3 >sigma 1 159 LEU 7 28 49 21 42.9 -0.5 . 1 160 GLU 5 6 10 4 40.0 -0.6 . 1 161 HIS 6 3 6 2 33.3 -1.0 >sigma stop_ save_
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