NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
484556 | 2ith | 6645 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2ith save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 162 _NOE_completeness_stats.Total_atom_count 2463 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 849 _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 34.2 _NOE_completeness_stats.Constraint_unexpanded_count 1231 _NOE_completeness_stats.Constraint_count 1231 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2332 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 53 _NOE_completeness_stats.Constraint_intraresidue_count 200 _NOE_completeness_stats.Constraint_surplus_count 4 _NOE_completeness_stats.Constraint_observed_count 974 _NOE_completeness_stats.Constraint_expected_count 2328 _NOE_completeness_stats.Constraint_matched_count 796 _NOE_completeness_stats.Constraint_unmatched_count 178 _NOE_completeness_stats.Constraint_exp_nonobs_count 1532 _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 371 633 341 53.9 1.0 >sigma medium-range 204 415 131 31.6 -0.3 . long-range 399 1280 324 25.3 -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 18 12 0 1 7 0 4 0 0 0 . 0 66.7 66.7 shell 2.00 2.50 339 208 0 71 87 0 39 11 0 0 . 0 61.4 61.6 shell 2.50 3.00 427 184 0 70 64 0 39 11 0 0 . 0 43.1 51.5 shell 3.00 3.50 599 191 0 52 61 0 61 17 0 0 . 0 31.9 43.0 shell 3.50 4.00 945 201 0 5 75 0 91 30 0 0 . 0 21.3 34.2 shell 4.00 4.50 1418 98 0 1 32 0 46 19 0 0 . 0 6.9 23.9 shell 4.50 5.00 2066 55 0 0 4 0 34 17 0 0 . 0 2.7 16.3 shell 5.00 5.50 2402 15 0 0 0 0 9 6 0 0 . 0 0.6 11.7 shell 5.50 6.00 2922 7 0 0 0 0 6 1 0 0 . 0 0.2 8.7 shell 6.00 6.50 3111 2 0 0 0 0 2 0 0 0 . 0 0.1 6.8 shell 6.50 7.00 3592 1 0 0 1 0 0 0 0 0 . 0 0.0 5.5 shell 7.00 7.50 3976 0 0 0 0 0 0 0 0 0 . 0 0.0 4.5 shell 7.50 8.00 4372 0 0 0 0 0 0 0 0 0 . 0 0.0 3.7 shell 8.00 8.50 4797 0 0 0 0 0 0 0 0 0 . 0 0.0 3.1 shell 8.50 9.00 5078 0 0 0 0 0 0 0 0 0 . 0 0.0 2.7 sums . . 36062 974 0 200 331 0 331 112 0 0 . 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 MET 6 3 9 3 33.3 -0.2 . 1 2 GLU 5 9 22 6 27.3 -0.7 . 1 3 LEU 7 18 53 17 32.1 -0.3 . 1 4 VAL 5 17 50 14 28.0 -0.6 . 1 5 SER 4 17 28 12 42.9 0.4 . 1 6 VAL 5 18 50 14 28.0 -0.6 . 1 7 ALA 3 11 24 5 20.8 -1.2 >sigma 1 8 ALA 3 9 23 9 39.1 0.2 . 1 9 LEU 7 13 57 12 21.1 -1.1 >sigma 1 10 ALA 3 7 31 5 16.1 -1.5 >sigma 1 11 GLU 5 2 15 2 13.3 -1.7 >sigma 1 12 ASN 6 8 16 7 43.8 0.5 . 1 13 ARG 7 8 37 6 16.2 -1.5 >sigma 1 14 VAL 5 15 34 13 38.2 0.1 . 1 15 ILE 6 14 61 13 21.3 -1.1 >sigma 1 16 GLY 3 7 19 6 31.6 -0.4 . 1 17 ARG 7 4 27 4 14.8 -1.6 >sigma 1 18 ASP 4 2 10 2 20.0 -1.2 >sigma 1 19 GLY 3 5 14 5 35.7 -0.1 . 1 20 GLU 5 5 28 5 17.9 -1.4 >sigma 1 21 LEU 7 7 37 7 18.9 -1.3 >sigma 1 22 PRO 5 8 34 8 23.5 -1.0 . 1 23 TRP 10 11 50 10 20.0 -1.2 >sigma 1 24 PRO 5 6 9 6 66.7 2.2 >sigma 1 25 SER 4 8 22 8 36.4 -0.0 . 1 26 ILE 6 20 38 13 34.2 -0.2 . 1 27 PRO 5 7 9 5 55.6 1.4 >sigma 1 28 ALA 3 19 30 15 50.0 1.0 . 1 29 ASP 4 20 28 17 60.7 1.7 >sigma 1 30 LYS 7 17 32 12 37.5 0.1 . 1 31 LYS 7 15 20 13 65.0 2.1 >sigma 1 32 GLN 7 17 32 16 50.0 1.0 . 1 33 TYR 6 20 48 18 37.5 0.1 . 1 34 ARG 7 16 33 14 42.4 0.4 . 1 35 SER 4 11 14 8 57.1 1.5 >sigma 1 36 ARG 7 19 47 16 34.0 -0.2 . 1 37 VAL 5 18 56 15 26.8 -0.7 . 1 38 ALA 3 13 20 7 35.0 -0.1 . 1 39 ASP 4 7 9 6 66.7 2.2 >sigma 1 40 ASP 4 12 19 8 42.1 0.4 . 1 41 PRO 5 16 42 14 33.3 -0.2 . 1 42 VAL 5 21 61 20 32.8 -0.3 . 1 43 VAL 5 20 50 13 26.0 -0.8 . 1 44 LEU 7 30 71 22 31.0 -0.4 . 1 45 GLY 3 13 22 11 50.0 1.0 . 1 46 ARG 7 13 37 10 27.0 -0.7 . 1 47 THR 4 13 21 9 42.9 0.4 . 1 48 THR 4 13 37 10 27.0 -0.7 . 1 49 PHE 7 28 56 21 37.5 0.1 . 1 50 GLU 5 12 22 9 40.9 0.3 . 1 51 SER 4 11 19 7 36.8 0.0 . 1 52 MET 6 18 44 15 34.1 -0.2 . 1 53 ARG 7 11 20 8 40.0 0.2 . 1 54 ASP 4 8 8 7 87.5 3.7 >sigma 1 55 ASP 4 7 10 4 40.0 0.2 . 1 56 LEU 7 6 29 4 13.8 -1.7 >sigma 1 57 PRO 5 9 50 9 18.0 -1.4 >sigma 1 58 GLY 3 13 16 7 43.8 0.5 . 1 59 SER 4 6 12 5 41.7 0.4 . 1 60 ALA 3 16 29 13 44.8 0.6 . 1 61 GLN 7 23 51 18 35.3 -0.1 . 1 62 ILE 6 29 61 24 39.3 0.2 . 1 63 VAL 5 20 48 17 35.4 -0.1 . 1 64 MET 6 25 40 19 47.5 0.8 . 1 65 SER 4 8 14 4 28.6 -0.6 . 1 66 ARG 7 0 11 0 0.0 -2.7 >sigma 1 67 SER 4 2 8 2 25.0 -0.9 . 1 68 GLU 5 2 7 2 28.6 -0.6 . 1 69 ARG 7 1 8 1 12.5 -1.8 >sigma 1 70 SER 4 3 6 3 50.0 1.0 . 1 71 PHE 7 7 36 7 19.4 -1.3 >sigma 1 72 SER 4 2 16 2 12.5 -1.8 >sigma 1 73 VAL 5 12 31 8 25.8 -0.8 . 1 74 ASP 4 2 9 2 22.2 -1.1 >sigma 1 75 THR 4 7 15 6 40.0 0.2 . 1 76 ALA 3 14 26 12 46.2 0.7 . 1 77 HIS 6 9 20 7 35.0 -0.1 . 1 78 ARG 7 11 35 9 25.7 -0.8 . 1 79 ALA 3 19 29 14 48.3 0.8 . 1 80 ALA 3 6 19 5 26.3 -0.8 . 1 81 SER 4 13 23 10 43.5 0.5 . 1 82 VAL 5 20 41 18 43.9 0.5 . 1 83 GLU 5 9 16 7 43.8 0.5 . 1 84 GLU 5 14 34 13 38.2 0.1 . 1 85 ALA 3 23 32 21 65.6 2.1 >sigma 1 86 VAL 5 19 26 16 61.5 1.8 >sigma 1 87 ASP 4 12 16 10 62.5 1.9 >sigma 1 88 ILE 6 22 37 12 32.4 -0.3 . 1 89 ALA 3 21 34 16 47.1 0.7 . 1 90 ALA 3 10 14 8 57.1 1.5 >sigma 1 91 SER 4 6 10 6 60.0 1.7 >sigma 1 92 LEU 7 20 35 16 45.7 0.7 . 1 93 ASP 4 5 8 5 62.5 1.9 >sigma 1 94 ALA 3 13 17 9 52.9 1.2 >sigma 1 95 GLU 5 6 9 5 55.6 1.4 >sigma 1 96 THR 4 9 19 7 36.8 0.0 . 1 97 ALA 3 15 28 15 53.6 1.2 >sigma 1 98 TYR 6 19 54 17 31.5 -0.4 . 1 99 VAL 5 28 62 22 35.5 -0.1 . 1 100 ILE 6 23 56 18 32.1 -0.3 . 1 101 GLY 3 14 35 12 34.3 -0.2 . 1 102 GLY 3 7 32 4 12.5 -1.8 >sigma 1 103 ALA 3 9 18 6 33.3 -0.2 . 1 104 ALA 3 7 17 6 35.3 -0.1 . 1 105 ILE 6 24 68 19 27.9 -0.6 . 1 106 TYR 6 20 55 17 30.9 -0.4 . 1 107 ALA 3 11 17 9 52.9 1.2 >sigma 1 108 LEU 7 19 35 15 42.9 0.4 . 1 109 PHE 7 22 75 21 28.0 -0.6 . 1 110 GLN 7 11 29 7 24.1 -0.9 . 1 111 PRO 5 4 14 4 28.6 -0.6 . 1 112 HIS 6 16 28 14 50.0 1.0 . 1 113 LEU 7 23 59 16 27.1 -0.7 . 1 114 ASP 4 10 25 8 32.0 -0.3 . 1 115 ARG 7 17 48 13 27.1 -0.7 . 1 116 MET 6 14 42 13 31.0 -0.4 . 1 117 VAL 5 20 52 16 30.8 -0.4 . 1 118 LEU 7 16 50 12 24.0 -0.9 . 1 119 SER 4 14 27 12 44.4 0.6 . 1 120 ARG 7 9 34 9 26.5 -0.7 . 1 121 VAL 5 9 45 6 13.3 -1.7 >sigma 1 122 PRO 5 4 12 3 25.0 -0.9 . 1 123 GLY 3 5 10 4 40.0 0.2 . 1 124 GLU 5 5 11 5 45.5 0.6 . 1 125 TYR 6 5 17 5 29.4 -0.5 . 1 126 GLU 5 3 8 3 37.5 0.1 . 1 127 GLY 3 6 17 6 35.3 -0.1 . 1 128 ASP 4 6 14 6 42.9 0.4 . 1 129 THR 4 11 31 9 29.0 -0.6 . 1 130 TYR 6 12 21 8 38.1 0.1 . 1 131 TYR 6 17 54 12 22.2 -1.1 >sigma 1 132 PRO 5 12 31 12 38.7 0.1 . 1 133 GLU 5 7 12 6 50.0 1.0 . 1 134 TRP 10 11 33 9 27.3 -0.7 . 1 135 ASP 4 6 16 5 31.3 -0.4 . 1 136 ALA 3 3 10 3 30.0 -0.5 . 1 137 ALA 3 3 8 3 37.5 0.1 . 1 138 GLU 5 8 19 7 36.8 0.0 . 1 139 TRP 10 17 54 15 27.8 -0.7 . 1 140 GLU 5 15 14 9 64.3 2.0 >sigma 1 141 LEU 7 12 34 12 35.3 -0.1 . 1 142 ASP 4 14 27 12 44.4 0.6 . 1 143 ALA 3 11 20 11 55.0 1.3 >sigma 1 144 GLU 5 10 18 10 55.6 1.4 >sigma 1 145 THR 4 7 15 7 46.7 0.7 . 1 146 ASP 4 6 9 6 66.7 2.2 >sigma 1 147 HIS 6 15 32 13 40.6 0.3 . 1 148 GLU 5 8 17 5 29.4 -0.5 . 1 149 GLY 3 8 16 6 37.5 0.1 . 1 150 PHE 7 29 70 27 38.6 0.1 . 1 151 THR 4 10 23 9 39.1 0.2 . 1 152 LEU 7 15 46 13 28.3 -0.6 . 1 153 GLN 7 16 43 16 37.2 0.0 . 1 154 GLU 5 16 35 16 45.7 0.7 . 1 155 TRP 10 17 52 15 28.8 -0.6 . 1 156 VAL 5 18 33 13 39.4 0.2 . 1 157 ARG 7 11 27 8 29.6 -0.5 . 1 158 SER 4 9 7 4 57.1 1.5 >sigma 1 159 ALA 3 3 4 2 50.0 1.0 . 1 160 SER 4 1 7 1 14.3 -1.6 >sigma 1 161 SER 4 2 8 2 25.0 -0.9 . 1 162 ARG 7 2 4 2 50.0 1.0 . stop_ save_
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