NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
432035 | 2jrf | 15329 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2jrf save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 184 _NOE_completeness_stats.Total_atom_count 2708 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 940 _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 64.1 _NOE_completeness_stats.Constraint_unexpanded_count 2033 _NOE_completeness_stats.Constraint_count 2033 _NOE_completeness_stats.Constraint_exp_unfiltered_count 1655 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 79 _NOE_completeness_stats.Constraint_intraresidue_count 535 _NOE_completeness_stats.Constraint_surplus_count 30 _NOE_completeness_stats.Constraint_observed_count 1389 _NOE_completeness_stats.Constraint_expected_count 1626 _NOE_completeness_stats.Constraint_matched_count 1042 _NOE_completeness_stats.Constraint_unmatched_count 347 _NOE_completeness_stats.Constraint_exp_nonobs_count 584 _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 612 763 510 66.8 0.9 . medium-range 396 361 230 63.7 0.0 . long-range 381 502 302 60.2 -0.9 . 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 0 0 0 0 0 0 0 0 0 0 . 0 . . shell 2.00 2.50 93 86 0 5 0 17 0 0 64 0 . 0 92.5 92.5 shell 2.50 3.00 359 312 0 3 0 66 0 0 243 0 . 0 86.9 88.1 shell 3.00 3.50 417 274 0 0 0 7 0 0 267 0 . 0 65.7 77.3 shell 3.50 4.00 757 370 0 0 0 1 2 0 367 0 . 0 48.9 64.1 shell 4.00 4.50 937 234 0 0 0 0 0 0 232 0 . 2 25.0 49.8 shell 4.50 5.00 1535 99 0 0 0 0 0 0 98 0 . 1 6.4 33.6 shell 5.00 5.50 2157 13 0 0 0 0 0 0 10 0 . 3 0.6 22.2 shell 5.50 6.00 2432 1 0 0 0 0 0 0 0 0 . 1 0.0 16.0 shell 6.00 6.50 2628 0 0 0 0 0 0 0 0 0 . 0 0.0 12.3 shell 6.50 7.00 2794 0 0 0 0 0 0 0 0 0 . 0 0.0 9.8 shell 7.00 7.50 3086 0 0 0 0 0 0 0 0 0 . 0 0.0 8.1 shell 7.50 8.00 3300 0 0 0 0 0 0 0 0 0 . 0 0.0 6.8 shell 8.00 8.50 3565 0 0 0 0 0 0 0 0 0 . 0 0.0 5.8 shell 8.50 9.00 3667 0 0 0 0 0 0 0 0 0 . 0 0.0 5.0 sums . . 27727 1389 0 8 0 91 2 0 1,281 0 . 7 . . 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 0 4 0 0.0 -2.6 >sigma 1 2 ALA 3 0 8 0 0.0 -2.6 >sigma 1 3 ALA 3 1 7 1 14.3 -2.0 >sigma 1 4 SER 4 2 7 2 28.6 -1.4 >sigma 1 5 THR 4 3 8 3 37.5 -1.0 . 1 6 ASP 4 6 7 4 57.1 -0.1 . 1 7 ILE 6 18 22 12 54.5 -0.2 . 1 8 ALA 3 12 12 8 66.7 0.3 . 1 9 GLY 3 11 14 9 64.3 0.2 . 1 10 LEU 7 35 58 29 50.0 -0.4 . 1 11 GLU 5 17 23 14 60.9 0.1 . 1 12 GLU 5 17 19 13 68.4 0.4 . 1 13 SER 4 23 27 18 66.7 0.3 . 1 14 PHE 7 46 63 40 63.5 0.2 . 1 15 ARG 7 23 27 18 66.7 0.3 . 1 16 LYS 7 24 23 15 65.2 0.3 . 1 17 PHE 7 53 56 37 66.1 0.3 . 1 18 ALA 3 36 33 25 75.8 0.7 . 1 19 ILE 6 33 25 16 64.0 0.2 . 1 20 HIS 6 23 17 12 70.6 0.5 . 1 21 GLY 3 5 6 5 83.3 1.1 >sigma 1 22 ASP 4 16 14 12 85.7 1.2 >sigma 1 23 PRO 5 11 12 8 66.7 0.3 . 1 24 LYS 7 16 12 10 83.3 1.1 >sigma 1 25 ALA 3 26 15 14 93.3 1.5 >sigma 1 26 SER 4 7 10 7 70.0 0.5 . 1 27 GLY 3 21 20 17 85.0 1.1 >sigma 1 28 GLN 7 17 13 11 84.6 1.1 >sigma 1 29 GLU 5 21 28 16 57.1 -0.1 . 1 30 MET 6 44 51 32 62.7 0.2 . 1 31 ASN 6 29 22 18 81.8 1.0 >sigma 1 32 GLY 3 19 18 15 83.3 1.1 >sigma 1 33 LYS 7 21 14 12 85.7 1.2 >sigma 1 34 ASN 6 31 36 19 52.8 -0.3 . 1 35 TRP 10 70 75 52 69.3 0.5 . 1 36 ALA 3 24 17 17 100.0 1.8 >sigma 1 37 LYS 7 20 21 13 61.9 0.1 . 1 38 LEU 7 44 56 33 58.9 -0.0 . 1 39 CYS 4 32 28 25 89.3 1.3 >sigma 1 40 LYS 7 21 17 15 88.2 1.3 >sigma 1 41 ASP 4 20 20 16 80.0 0.9 . 1 42 CYS 4 32 25 21 84.0 1.1 >sigma 1 43 LYS 7 20 12 10 83.3 1.1 >sigma 1 44 VAL 5 32 42 25 59.5 0.0 . 1 45 ALA 3 27 29 22 75.9 0.7 . 1 46 ASP 4 10 11 6 54.5 -0.2 . 1 47 GLY 3 13 12 10 83.3 1.1 >sigma 1 48 LYS 7 9 8 8 100.0 1.8 >sigma 1 49 SER 4 14 12 10 83.3 1.1 >sigma 1 50 VAL 5 25 39 18 46.2 -0.6 . 1 51 THR 4 13 14 8 57.1 -0.1 . 1 52 GLY 3 10 12 6 50.0 -0.4 . 1 53 THR 4 13 15 11 73.3 0.6 . 1 54 ASP 4 28 23 21 91.3 1.4 >sigma 1 55 VAL 5 45 40 27 67.5 0.4 . 1 56 ASP 4 25 20 19 95.0 1.6 >sigma 1 57 ILE 6 28 29 19 65.5 0.3 . 1 58 VAL 5 54 54 40 74.1 0.7 . 1 59 PHE 7 53 60 47 78.3 0.9 . 1 60 SER 4 18 20 14 70.0 0.5 . 1 61 LYS 7 23 25 15 60.0 0.0 . 1 62 VAL 5 35 41 26 63.4 0.2 . 1 63 LYS 7 24 31 19 61.3 0.1 . 1 64 GLY 3 9 7 7 100.0 1.8 >sigma 1 65 LYS 7 4 8 3 37.5 -1.0 . 1 66 SER 4 3 7 2 28.6 -1.4 >sigma 1 67 ALA 3 9 11 6 54.5 -0.2 . 1 68 ARG 7 5 13 5 38.5 -0.9 . 1 69 VAL 5 30 39 25 64.1 0.2 . 1 70 ILE 6 44 56 37 66.1 0.3 . 1 71 ASN 6 21 25 18 72.0 0.6 . 1 72 TYR 6 30 44 26 59.1 0.0 . 1 73 GLU 5 19 23 17 73.9 0.7 . 1 74 GLU 5 29 34 22 64.7 0.3 . 1 75 PHE 7 37 66 30 45.5 -0.6 . 1 76 LYS 7 30 38 22 57.9 -0.1 . 1 77 LYS 7 25 23 20 87.0 1.2 >sigma 1 78 ALA 3 35 33 27 81.8 1.0 >sigma 1 79 LEU 7 47 64 35 54.7 -0.2 . 1 80 GLU 5 27 26 20 76.9 0.8 . 1 81 GLU 5 26 22 20 90.9 1.4 >sigma 1 82 LEU 7 39 54 30 55.6 -0.2 . 1 83 ALA 3 38 41 30 73.2 0.6 . 1 84 THR 4 19 16 11 68.8 0.4 . 1 85 LYS 7 15 17 10 58.8 -0.0 . 1 86 ARG 7 17 23 12 52.2 -0.3 . 1 87 PHE 7 44 38 31 81.6 1.0 . 1 88 LYS 7 6 7 3 42.9 -0.7 . 1 89 GLY 3 4 7 4 57.1 -0.1 . 1 90 LYS 7 9 8 8 100.0 1.8 >sigma 1 91 SER 4 12 11 10 90.9 1.4 >sigma 1 92 LYS 7 15 14 11 78.6 0.9 . 1 93 GLU 5 15 13 13 100.0 1.8 >sigma 1 94 GLU 5 22 19 15 78.9 0.9 . 1 95 ALA 3 29 27 18 66.7 0.3 . 1 96 PHE 7 44 42 33 78.6 0.9 . 1 97 ASP 4 23 16 16 100.0 1.8 >sigma 1 98 ALA 3 30 22 18 81.8 1.0 >sigma 1 99 ILE 6 57 64 43 67.2 0.4 . 1 100 CYS 4 24 26 19 73.1 0.6 . 1 101 GLN 7 20 16 14 87.5 1.3 >sigma 1 102 LEU 7 36 31 27 87.1 1.2 >sigma 1 103 VAL 5 38 44 28 63.6 0.2 . 1 104 ALA 3 19 24 15 62.5 0.2 . 1 105 GLY 3 8 8 5 62.5 0.2 . 1 106 LYS 7 13 14 9 64.3 0.2 . 1 107 GLU 5 12 11 8 72.7 0.6 . 1 108 PRO 5 14 21 13 61.9 0.1 . 1 109 ALA 3 7 7 4 57.1 -0.1 . 1 110 ASN 6 4 5 2 40.0 -0.8 . 1 111 VAL 5 3 7 2 28.6 -1.4 >sigma 1 112 GLY 3 1 8 1 12.5 -2.1 >sigma 1 113 VAL 5 1 7 1 14.3 -2.0 >sigma 1 114 THR 4 2 7 2 28.6 -1.4 >sigma 1 115 LYS 7 2 8 2 25.0 -1.5 >sigma 1 116 ALA 3 3 8 3 37.5 -1.0 . 1 117 LYS 7 3 6 3 50.0 -0.4 . 1 118 THR 4 3 7 3 42.9 -0.7 . 1 119 GLY 3 4 7 3 42.9 -0.7 . 1 120 GLY 3 1 6 1 16.7 -1.9 >sigma 1 121 ALA 3 3 6 2 33.3 -1.1 >sigma 1 122 VAL 5 3 8 3 37.5 -1.0 . 1 123 ASP 4 3 9 3 33.3 -1.1 >sigma 1 124 ARG 7 4 9 4 44.4 -0.6 . 1 125 LEU 7 6 9 4 44.4 -0.6 . 1 126 THR 4 4 7 3 42.9 -0.7 . 1 127 ASP 4 3 6 2 33.3 -1.1 >sigma 1 128 THR 4 2 7 2 28.6 -1.4 >sigma 1 129 SER 4 5 10 5 50.0 -0.4 . 1 130 ARG 7 6 8 6 75.0 0.7 . 1 131 TYR 6 6 10 6 60.0 0.0 . 1 132 THR 4 3 8 3 37.5 -1.0 . 1 133 GLY 3 1 7 1 14.3 -2.0 >sigma 1 134 SER 4 0 7 0 0.0 -2.6 >sigma 1 135 HIS 6 1 8 1 12.5 -2.1 >sigma 1 136 LYS 7 2 9 2 22.2 -1.6 >sigma 1 137 GLU 5 2 9 2 22.2 -1.6 >sigma 1 138 ARG 7 2 9 2 22.2 -1.6 >sigma 1 139 PHE 7 5 9 4 44.4 -0.6 . 1 140 ASP 4 6 8 5 62.5 0.2 . 1 141 GLU 5 4 9 4 44.4 -0.6 . 1 142 SER 4 4 9 4 44.4 -0.6 . 1 143 GLY 3 3 7 3 42.9 -0.7 . 1 144 LYS 7 2 8 2 25.0 -1.5 >sigma 1 145 GLY 3 2 7 2 28.6 -1.4 >sigma 1 146 LYS 7 2 7 2 28.6 -1.4 >sigma 1 147 GLY 3 3 8 3 37.5 -1.0 . 1 148 ILE 6 5 9 5 55.6 -0.2 . 1 149 ALA 3 5 9 5 55.6 -0.2 . 1 150 GLY 3 2 6 2 33.3 -1.1 >sigma 1 151 ARG 7 1 8 1 12.5 -2.1 >sigma 1 152 GLN 7 2 10 2 20.0 -1.7 >sigma 1 153 ASP 4 4 9 4 44.4 -0.6 . 1 154 ILE 6 9 9 6 66.7 0.3 . 1 155 LEU 7 9 7 6 85.7 1.2 >sigma 1 156 ASP 4 7 8 5 62.5 0.2 . 1 157 ASP 4 5 7 4 57.1 -0.1 . 1 158 SER 4 6 7 5 71.4 0.5 . 1 159 GLY 3 5 7 5 71.4 0.5 . 1 160 TYR 6 6 8 6 75.0 0.7 . 1 161 VAL 5 6 10 6 60.0 0.0 . 1 162 SER 4 3 9 3 33.3 -1.1 >sigma 1 163 ALA 3 3 8 3 37.5 -1.0 . 1 164 TYR 6 6 7 6 85.7 1.2 >sigma 1 165 LYS 7 6 10 6 60.0 0.0 . 1 166 ASN 6 4 8 3 37.5 -1.0 . 1 167 ALA 3 4 6 3 50.0 -0.4 . 1 168 GLY 3 3 6 3 50.0 -0.4 . 1 169 THR 4 3 7 3 42.9 -0.7 . 1 170 TYR 6 4 8 4 50.0 -0.4 . 1 171 ASP 4 5 6 4 66.7 0.3 . 1 172 ALA 3 6 5 4 80.0 0.9 . 1 173 LYS 7 5 7 5 71.4 0.5 . 1 174 VAL 5 9 9 7 77.8 0.8 . 1 175 LYS 7 9 8 7 87.5 1.3 >sigma 1 176 LYS 7 7 8 6 75.0 0.7 . 1 177 LEU 7 5 9 5 55.6 -0.2 . 1 178 GLU 5 2 4 2 50.0 -0.4 . stop_ save_
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