NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
392054 | 1poz | 6093 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1poz save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 159 _NOE_completeness_stats.Total_atom_count 2403 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 825 _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 34.6 _NOE_completeness_stats.Constraint_unexpanded_count 1543 _NOE_completeness_stats.Constraint_count 1543 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2109 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 3 _NOE_completeness_stats.Constraint_intraresidue_count 368 _NOE_completeness_stats.Constraint_surplus_count 11 _NOE_completeness_stats.Constraint_observed_count 1161 _NOE_completeness_stats.Constraint_expected_count 2100 _NOE_completeness_stats.Constraint_matched_count 727 _NOE_completeness_stats.Constraint_unmatched_count 434 _NOE_completeness_stats.Constraint_exp_nonobs_count 1373 _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 459 653 338 51.8 1.0 >sigma medium-range 180 310 81 26.1 -0.5 . long-range 522 1137 308 27.1 -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 45 21 0 2 0 3 0 0 15 0 . 1 46.7 46.7 shell 2.00 2.50 224 126 0 32 0 45 0 0 42 0 . 7 56.3 54.6 shell 2.50 3.00 318 163 0 5 3 50 0 0 91 0 . 14 51.3 52.8 shell 3.00 3.50 615 216 0 1 2 39 3 1 146 0 . 24 35.1 43.8 shell 3.50 4.00 898 201 0 0 0 24 2 2 139 0 . 34 22.4 34.6 shell 4.00 4.50 1450 196 0 0 0 2 8 1 123 4 . 58 13.5 26.0 shell 4.50 5.00 1954 141 0 0 0 0 1 3 90 0 . 47 7.2 19.3 shell 5.00 5.50 2419 57 0 0 0 0 0 0 27 0 . 30 2.4 14.1 shell 5.50 6.00 2874 19 0 0 0 0 0 0 4 4 . 11 0.7 10.6 shell 6.00 6.50 3205 16 0 0 0 0 0 0 0 1 . 15 0.5 8.3 shell 6.50 7.00 3669 5 0 0 0 0 0 0 0 0 . 5 0.1 6.6 shell 7.00 7.50 3842 0 0 0 0 0 0 0 0 0 . 0 0.0 5.4 shell 7.50 8.00 4330 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 shell 8.00 8.50 4560 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 shell 8.50 9.00 5009 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3 sums . . 35412 1161 0 40 5 163 14 7 677 9 . 246 . . 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 ALA 3 1 9 0 0.0 -2.1 >sigma 1 2 GLN 7 9 19 5 26.3 -0.6 . 1 3 ILE 6 23 41 14 34.1 -0.1 . 1 4 ASP 4 15 13 8 61.5 1.5 >sigma 1 5 LEU 7 19 57 12 21.1 -0.9 . 1 6 ASN 6 20 27 14 51.9 1.0 . 1 7 ILE 6 35 72 24 33.3 -0.2 . 1 8 THR 4 31 44 21 47.7 0.7 . 1 9 CYS 4 11 30 7 23.3 -0.8 . 1 10 ARG 7 11 54 4 7.4 -1.7 >sigma 1 11 PHE 7 26 52 11 21.2 -0.9 . 1 12 ALA 3 10 39 8 20.5 -0.9 . 1 13 GLY 3 12 17 7 41.2 0.3 . 1 14 VAL 5 44 49 27 55.1 1.2 >sigma 1 15 PHE 7 45 92 31 33.7 -0.1 . 1 16 HIS 6 39 56 21 37.5 0.1 . 1 17 VAL 5 34 70 21 30.0 -0.4 . 1 18 GLU 5 19 34 11 32.4 -0.2 . 1 19 LYS 7 7 24 5 20.8 -0.9 . 1 20 ASN 6 12 13 5 38.5 0.2 . 1 21 GLY 3 8 5 4 80.0 2.6 >sigma 1 22 ARG 7 11 11 6 54.5 1.1 >sigma 1 23 TYR 6 9 20 4 20.0 -1.0 . 1 24 SER 4 6 13 3 23.1 -0.8 . 1 25 ILE 6 22 44 15 34.1 -0.1 . 1 26 SER 4 12 16 8 50.0 0.8 . 1 27 ARG 7 17 17 12 70.6 2.1 >sigma 1 28 THR 4 12 13 8 61.5 1.5 >sigma 1 29 GLU 5 12 19 8 42.1 0.4 . 1 30 ALA 3 23 30 14 46.7 0.6 . 1 31 ALA 3 15 18 10 55.6 1.2 >sigma 1 32 ASP 4 16 18 8 44.4 0.5 . 1 33 LEU 7 34 72 25 34.7 -0.1 . 1 34 CYS 4 17 35 11 31.4 -0.3 . 1 35 LYS 7 22 20 7 35.0 -0.1 . 1 36 ALA 3 21 42 13 31.0 -0.3 . 1 37 PHE 7 41 74 19 25.7 -0.6 . 1 38 ASN 6 20 20 9 45.0 0.5 . 1 39 SER 4 15 24 8 33.3 -0.2 . 1 40 THR 4 13 11 10 90.9 3.3 >sigma 1 41 LEU 7 6 12 5 41.7 0.3 . 1 42 PRO 5 1 10 1 10.0 -1.5 >sigma 1 43 THR 4 8 15 6 40.0 0.2 . 1 44 MET 6 9 15 6 40.0 0.2 . 1 45 ALA 3 9 17 8 47.1 0.7 . 1 46 GLN 7 14 39 10 25.6 -0.6 . 1 47 MET 6 15 32 10 31.3 -0.3 . 1 48 GLU 5 11 23 9 39.1 0.2 . 1 49 LYS 7 9 24 8 33.3 -0.2 . 1 50 ALA 3 31 34 19 55.9 1.2 >sigma 1 51 LEU 7 18 55 13 23.6 -0.7 . 1 52 SER 4 12 18 10 55.6 1.2 >sigma 1 53 ILE 6 18 50 11 22.0 -0.8 . 1 54 GLY 3 9 11 6 54.5 1.1 >sigma 1 55 PHE 7 41 59 26 44.1 0.5 . 1 56 GLU 5 9 16 5 31.3 -0.3 . 1 57 THR 4 15 28 11 39.3 0.2 . 1 58 CYS 4 5 11 4 36.4 0.0 . 1 59 ARG 7 9 15 4 26.7 -0.6 . 1 60 TYR 6 26 46 14 30.4 -0.3 . 1 61 GLY 3 11 24 5 20.8 -0.9 . 1 62 PHE 7 42 43 21 48.8 0.8 . 1 63 ILE 6 20 54 14 25.9 -0.6 . 1 64 GLU 5 8 21 8 38.1 0.1 . 1 65 GLY 3 5 13 5 38.5 0.2 . 1 66 HIS 6 10 22 5 22.7 -0.8 . 1 67 VAL 5 26 50 14 28.0 -0.5 . 1 68 VAL 5 23 50 13 26.0 -0.6 . 1 69 ILE 6 20 56 14 25.0 -0.7 . 1 70 PRO 5 0 38 0 0.0 -2.1 >sigma 1 71 ARG 7 1 19 1 5.3 -1.8 >sigma 1 72 ILE 6 10 30 5 16.7 -1.1 >sigma 1 73 HIS 6 2 11 1 9.1 -1.6 >sigma 1 74 PRO 5 2 10 2 20.0 -1.0 . 1 75 ASN 6 3 8 2 25.0 -0.7 . 1 76 SER 4 0 9 0 0.0 -2.1 >sigma 1 77 ILE 6 7 10 5 50.0 0.8 . 1 78 CYS 4 7 16 5 31.3 -0.3 . 1 79 ALA 3 12 21 8 38.1 0.1 . 1 80 ALA 3 6 10 5 50.0 0.8 . 1 81 ASN 6 4 9 4 44.4 0.5 . 1 82 ASN 6 7 10 5 50.0 0.8 . 1 83 THR 4 5 7 4 57.1 1.3 >sigma 1 84 GLY 3 7 12 6 50.0 0.8 . 1 85 VAL 5 7 17 7 41.2 0.3 . 1 86 TYR 6 22 34 14 41.2 0.3 . 1 87 ILE 6 14 31 7 22.6 -0.8 . 1 88 LEU 7 18 50 14 28.0 -0.5 . 1 89 THR 4 3 10 3 30.0 -0.4 . 1 90 SER 4 3 13 3 23.1 -0.8 . 1 91 ASN 6 0 8 0 0.0 -2.1 >sigma 1 92 THR 4 1 9 0 0.0 -2.1 >sigma 1 93 SER 4 3 9 3 33.3 -0.2 . 1 94 GLN 7 14 17 11 64.7 1.7 >sigma 1 95 TYR 6 20 42 11 26.2 -0.6 . 1 96 ASP 4 19 30 12 40.0 0.2 . 1 97 THR 4 31 44 19 43.2 0.4 . 1 98 TYR 6 48 44 24 54.5 1.1 >sigma 1 99 CYS 4 14 26 10 38.5 0.2 . 1 100 PHE 7 36 42 18 42.9 0.4 . 1 101 ASN 6 16 45 7 15.6 -1.2 >sigma 1 102 ALA 3 13 12 7 58.3 1.3 >sigma 1 103 SER 4 7 17 5 29.4 -0.4 . 1 104 ALA 3 7 26 4 15.4 -1.2 >sigma 1 105 PRO 5 0 10 0 0.0 -2.1 >sigma 1 106 PRO 5 2 9 1 11.1 -1.5 >sigma 1 107 GLU 5 10 19 8 42.1 0.4 . 1 108 GLU 5 8 26 6 23.1 -0.8 . 1 109 ASP 4 5 15 2 13.3 -1.3 >sigma 1 110 CYS 4 3 11 3 27.3 -0.5 . 1 111 THR 4 4 10 3 30.0 -0.4 . 1 112 SER 4 7 16 5 31.3 -0.3 . 1 113 VAL 5 24 51 20 39.2 0.2 . 1 114 THR 4 21 35 14 40.0 0.2 . 1 115 ASP 4 14 21 10 47.6 0.7 . 1 116 LEU 7 34 67 19 28.4 -0.4 . 1 117 PRO 5 7 19 4 21.1 -0.9 . 1 118 ASN 6 22 34 18 52.9 1.0 >sigma 1 119 ALA 3 20 26 12 46.2 0.6 . 1 120 PHE 7 25 25 12 48.0 0.7 . 1 121 ASP 4 10 7 5 71.4 2.1 >sigma 1 122 GLY 3 8 14 3 21.4 -0.9 . 1 123 PRO 5 2 13 1 7.7 -1.7 >sigma 1 124 ILE 6 16 58 7 12.1 -1.4 >sigma 1 125 THR 4 17 23 10 43.5 0.5 . 1 126 ILE 6 27 61 18 29.5 -0.4 . 1 127 THR 4 25 30 18 60.0 1.4 >sigma 1 128 ILE 6 40 77 29 37.7 0.1 . 1 129 VAL 5 24 43 17 39.5 0.2 . 1 130 ASN 6 26 36 17 47.2 0.7 . 1 131 ARG 7 11 18 5 27.8 -0.5 . 1 132 ASP 4 12 12 8 66.7 1.8 >sigma 1 133 GLY 3 10 6 3 50.0 0.8 . 1 134 THR 4 17 19 10 52.6 1.0 >sigma 1 135 ARG 7 14 26 10 38.5 0.2 . 1 136 TYR 6 46 58 31 53.4 1.1 >sigma 1 137 VAL 5 16 18 10 55.6 1.2 >sigma 1 138 GLN 7 15 28 10 35.7 -0.0 . 1 139 LYS 7 10 13 6 46.2 0.6 . 1 140 GLY 3 16 16 9 56.3 1.2 >sigma 1 141 GLU 5 14 38 8 21.1 -0.9 . 1 142 TYR 6 41 51 28 54.9 1.1 >sigma 1 143 ARG 7 9 23 5 21.7 -0.8 . 1 144 THR 4 6 10 2 20.0 -1.0 . 1 145 ASN 6 14 11 4 36.4 0.0 . 1 146 PRO 5 12 18 7 38.9 0.2 . 1 147 GLU 5 11 13 6 46.2 0.6 . 1 148 ASP 4 8 13 7 53.8 1.1 >sigma 1 149 ILE 6 16 25 13 52.0 1.0 . 1 150 TYR 6 18 19 14 73.7 2.3 >sigma 1 151 PRO 5 2 9 2 22.2 -0.8 . 1 152 SER 4 4 7 4 57.1 1.3 >sigma 1 153 ASN 6 5 8 4 50.0 0.8 . 1 154 PRO 5 4 7 2 28.6 -0.4 . 1 155 THR 4 3 7 2 28.6 -0.4 . 1 156 ASP 4 2 8 2 25.0 -0.7 . 1 157 ASP 4 2 8 2 25.0 -0.7 . 1 158 ASP 4 3 8 2 25.0 -0.7 . 1 159 VAL 5 2 4 1 25.0 -0.7 . stop_ save_
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