NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
394451 | 1r6h | 5455 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_1r6h save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 172 _NOE_completeness_stats.Total_atom_count 2755 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 955 _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 26.2 _NOE_completeness_stats.Constraint_unexpanded_count 1840 _NOE_completeness_stats.Constraint_count 1840 _NOE_completeness_stats.Constraint_exp_unfiltered_count 2499 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 0 _NOE_completeness_stats.Constraint_intraresidue_count 674 _NOE_completeness_stats.Constraint_surplus_count 83 _NOE_completeness_stats.Constraint_observed_count 1083 _NOE_completeness_stats.Constraint_expected_count 2430 _NOE_completeness_stats.Constraint_matched_count 637 _NOE_completeness_stats.Constraint_unmatched_count 446 _NOE_completeness_stats.Constraint_exp_nonobs_count 1793 _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 356 776 253 32.6 0.9 . medium-range 280 536 139 25.9 -0.1 . long-range 447 1118 245 21.9 -0.8 . 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 68 21 0 0 2 4 8 1 2 0 . 4 30.9 30.9 shell 2.00 2.50 257 89 1 7 19 13 25 8 5 1 . 10 34.6 33.8 shell 2.50 3.00 432 174 0 3 16 37 50 21 10 8 . 29 40.3 37.5 shell 3.00 3.50 649 149 0 0 7 9 53 19 19 9 . 33 23.0 30.8 shell 3.50 4.00 1024 204 0 0 1 6 65 12 31 27 . 62 19.9 26.2 shell 4.00 4.50 1570 190 0 0 0 0 31 16 35 15 . 93 12.1 20.7 shell 4.50 5.00 2158 104 0 0 0 0 2 8 26 8 . 60 4.8 15.1 shell 5.00 5.50 2631 79 0 0 0 0 0 0 17 9 . 53 3.0 11.5 shell 5.50 6.00 3171 57 0 0 0 0 0 0 0 8 . 49 1.8 8.9 shell 6.00 6.50 3457 15 0 0 0 0 0 0 0 0 . 15 0.4 7.0 shell 6.50 7.00 3881 1 0 0 0 0 0 0 0 0 . 1 0.0 5.6 shell 7.00 7.50 4175 0 0 0 0 0 0 0 0 0 . 0 0.0 4.6 shell 7.50 8.00 4660 0 0 0 0 0 0 0 0 0 . 0 0.0 3.8 shell 8.00 8.50 5104 0 0 0 0 0 0 0 0 0 . 0 0.0 3.3 shell 8.50 9.00 5121 0 0 0 0 0 0 0 0 0 . 0 0.0 2.8 sums . . 38358 1083 1 10 45 69 234 85 145 85 . 409 . . 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 2 0 0.0 -1.4 >sigma 1 2 SER 4 0 6 0 0.0 -1.4 >sigma 1 3 HIS 6 0 8 0 0.0 -1.4 >sigma 1 4 MET 6 0 9 0 0.0 -1.4 >sigma 1 5 ALA 3 0 8 0 0.0 -1.4 >sigma 1 6 ARG 7 0 8 0 0.0 -1.4 >sigma 1 7 MET 6 0 9 0 0.0 -1.4 >sigma 1 8 ASN 6 0 8 0 0.0 -1.4 >sigma 1 9 ARG 7 0 9 0 0.0 -1.4 >sigma 1 10 PRO 5 0 14 0 0.0 -1.4 >sigma 1 11 ALA 3 0 6 0 0.0 -1.4 >sigma 1 12 PRO 5 1 16 1 6.3 -1.1 >sigma 1 13 VAL 5 20 32 9 28.1 0.2 . 1 14 GLU 5 25 20 13 65.0 2.3 >sigma 1 15 VAL 5 22 37 10 27.0 0.1 . 1 16 SER 4 19 19 12 63.2 2.2 >sigma 1 17 TYR 6 31 39 19 48.7 1.3 >sigma 1 18 LYS 7 13 15 9 60.0 2.0 >sigma 1 19 HIS 6 4 11 4 36.4 0.6 . 1 20 MET 6 20 39 12 30.8 0.3 . 1 21 ARG 7 19 30 14 46.7 1.2 >sigma 1 22 PHE 7 37 67 24 35.8 0.6 . 1 23 LEU 7 57 49 30 61.2 2.0 >sigma 1 24 ILE 6 25 61 14 23.0 -0.1 . 1 25 THR 4 14 31 9 29.0 0.2 . 1 26 HIS 6 4 24 2 8.3 -0.9 . 1 27 ASN 6 3 9 3 33.3 0.5 . 1 28 PRO 5 17 40 9 22.5 -0.1 . 1 29 THR 4 5 16 0 0.0 -1.4 >sigma 1 30 ASN 6 1 9 0 0.0 -1.4 >sigma 1 31 ALA 3 0 11 0 0.0 -1.4 >sigma 1 32 THR 4 4 16 2 12.5 -0.7 . 1 33 LEU 7 32 45 12 26.7 0.1 . 1 34 SER 4 11 19 10 52.6 1.6 >sigma 1 35 THR 4 8 16 4 25.0 0.0 . 1 36 PHE 7 40 54 22 40.7 0.9 . 1 37 ILE 6 28 53 14 26.4 0.1 . 1 38 GLU 5 14 22 9 40.9 0.9 . 1 39 ASP 4 25 23 13 56.5 1.8 >sigma 1 40 LEU 7 34 44 16 36.4 0.6 . 1 41 LYS 7 11 30 6 20.0 -0.3 . 1 42 LYS 7 12 21 6 28.6 0.2 . 1 43 TYR 6 31 33 16 48.5 1.3 >sigma 1 44 GLY 3 8 15 5 33.3 0.5 . 1 45 ALA 3 13 17 6 35.3 0.6 . 1 46 THR 4 9 29 5 17.2 -0.4 . 1 47 THR 4 18 38 6 15.8 -0.5 . 1 48 VAL 5 20 54 16 29.6 0.3 . 1 49 VAL 5 12 63 5 7.9 -1.0 . 1 50 ARG 7 12 44 6 13.6 -0.6 . 1 51 VAL 5 22 56 14 25.0 0.0 . 1 52 CYS 4 10 11 5 45.5 1.2 >sigma 1 53 GLU 5 8 11 4 36.4 0.6 . 1 54 VAL 5 7 16 3 18.8 -0.3 . 1 55 THR 4 4 11 4 36.4 0.6 . 1 56 TYR 6 19 33 10 30.3 0.3 . 1 57 ASP 4 3 12 2 16.7 -0.5 . 1 58 LYS 7 1 15 1 6.7 -1.0 >sigma 1 59 THR 4 1 28 1 3.6 -1.2 >sigma 1 60 PRO 5 0 40 0 0.0 -1.4 >sigma 1 61 LEU 7 9 30 1 3.3 -1.2 >sigma 1 62 GLU 5 8 14 4 28.6 0.2 . 1 63 LYS 7 9 41 5 12.2 -0.7 . 1 64 ASP 4 14 29 7 24.1 -0.0 . 1 65 GLY 3 8 12 6 50.0 1.4 >sigma 1 66 ILE 6 27 35 11 31.4 0.4 . 1 67 THR 4 9 19 4 21.1 -0.2 . 1 68 VAL 5 20 48 12 25.0 0.0 . 1 69 VAL 5 36 46 18 39.1 0.8 . 1 70 ASP 4 10 10 6 60.0 2.0 >sigma 1 71 TRP 10 33 65 16 24.6 -0.0 . 1 72 PRO 5 8 18 3 16.7 -0.5 . 1 73 PHE 7 8 20 4 20.0 -0.3 . 1 74 ASP 4 5 10 2 20.0 -0.3 . 1 75 ASP 4 2 7 2 28.6 0.2 . 1 76 GLY 3 4 9 4 44.4 1.1 >sigma 1 77 ALA 3 8 12 8 66.7 2.4 >sigma 1 78 PRO 5 3 18 3 16.7 -0.5 . 1 79 PRO 5 0 10 0 0.0 -1.4 >sigma 1 80 PRO 5 2 24 2 8.3 -0.9 . 1 81 GLY 3 9 19 6 31.6 0.4 . 1 82 LYS 7 7 23 5 21.7 -0.2 . 1 83 VAL 5 9 38 7 18.4 -0.4 . 1 84 VAL 5 22 64 16 25.0 0.0 . 1 85 GLU 5 9 27 8 29.6 0.3 . 1 86 ASP 4 12 22 9 40.9 0.9 . 1 87 TRP 10 63 96 43 44.8 1.1 >sigma 1 88 LEU 7 27 56 18 32.1 0.4 . 1 89 SER 4 13 15 7 46.7 1.2 >sigma 1 90 LEU 7 24 43 12 27.9 0.2 . 1 91 VAL 5 35 59 24 40.7 0.9 . 1 92 LYS 7 15 35 11 31.4 0.4 . 1 93 ALA 3 10 19 6 31.6 0.4 . 1 94 LYS 7 13 46 8 17.4 -0.4 . 1 95 PHE 7 20 52 13 25.0 0.0 . 1 96 CYS 4 10 15 5 33.3 0.5 . 1 97 GLU 5 11 14 7 50.0 1.4 >sigma 1 98 ALA 3 13 17 8 47.1 1.2 >sigma 1 99 PRO 5 4 7 3 42.9 1.0 >sigma 1 100 GLY 3 5 17 4 23.5 -0.1 . 1 101 SER 4 8 12 6 50.0 1.4 >sigma 1 102 CYS 4 21 22 9 40.9 0.9 . 1 103 VAL 5 26 53 14 26.4 0.1 . 1 104 ALA 3 29 30 15 50.0 1.4 >sigma 1 105 VAL 5 23 58 14 24.1 -0.0 . 1 106 HIS 6 2 34 2 5.9 -1.1 >sigma 1 107 CYS 4 2 23 1 4.3 -1.2 >sigma 1 108 VAL 5 2 47 1 2.1 -1.3 >sigma 1 109 ALA 3 4 20 4 20.0 -0.3 . 1 110 GLY 3 4 11 4 36.4 0.6 . 1 111 LEU 7 11 21 7 33.3 0.5 . 1 112 GLY 3 1 17 0 0.0 -1.4 >sigma 1 113 ARG 7 0 52 0 0.0 -1.4 >sigma 1 114 ALA 3 3 45 2 4.4 -1.2 >sigma 1 115 PRO 5 1 60 1 1.7 -1.3 >sigma 1 116 VAL 5 21 50 12 24.0 -0.1 . 1 117 LEU 7 38 76 27 35.5 0.6 . 1 118 VAL 5 31 55 20 36.4 0.6 . 1 119 ALA 3 21 32 13 40.6 0.9 . 1 120 LEU 7 26 77 19 24.7 -0.0 . 1 121 ALA 3 23 33 15 45.5 1.2 >sigma 1 122 LEU 7 23 50 12 24.0 -0.1 . 1 123 ILE 6 29 72 17 23.6 -0.1 . 1 124 GLU 5 4 25 1 4.0 -1.2 >sigma 1 125 SER 4 4 17 2 11.8 -0.7 . 1 126 GLY 3 2 8 2 25.0 0.0 . 1 127 MET 6 14 28 7 25.0 0.0 . 1 128 LYS 7 15 46 8 17.4 -0.4 . 1 129 TYR 6 52 64 34 53.1 1.6 >sigma 1 130 GLU 5 26 21 12 57.1 1.8 >sigma 1 131 ASP 4 19 24 10 41.7 0.9 . 1 132 ALA 3 20 36 10 27.8 0.2 . 1 133 ILE 6 27 43 16 37.2 0.7 . 1 134 GLN 7 13 20 9 45.0 1.1 >sigma 1 135 PHE 7 34 33 15 45.5 1.2 >sigma 1 136 ILE 6 16 61 9 14.8 -0.6 . 1 137 ARG 7 6 26 5 19.2 -0.3 . 1 138 GLN 7 14 14 9 64.3 2.2 >sigma 1 139 LYS 7 9 30 8 26.7 0.1 . 1 140 ARG 7 1 20 1 5.0 -1.1 >sigma 1 141 ARG 7 2 53 1 1.9 -1.3 >sigma 1 142 GLY 3 9 21 6 28.6 0.2 . 1 143 ALA 3 11 13 5 38.5 0.8 . 1 144 ILE 6 4 44 2 4.5 -1.1 >sigma 1 145 ASN 6 2 10 2 20.0 -0.3 . 1 146 SER 4 1 10 0 0.0 -1.4 >sigma 1 147 LYS 7 8 46 3 6.5 -1.0 >sigma 1 148 GLN 7 14 45 8 17.8 -0.4 . 1 149 LEU 7 17 28 10 35.7 0.6 . 1 150 THR 4 15 17 7 41.2 0.9 . 1 151 TYR 6 27 59 17 28.8 0.2 . 1 152 LEU 7 48 72 31 43.1 1.0 >sigma 1 153 GLU 5 22 23 14 60.9 2.0 >sigma 1 154 LYS 7 4 25 3 12.0 -0.7 . 1 155 TYR 6 19 47 12 25.5 0.0 . 1 156 ARG 7 5 34 4 11.8 -0.7 . 1 157 PRO 5 3 9 3 33.3 0.5 . 1 158 LYS 7 5 19 3 15.8 -0.5 . 1 159 GLN 7 4 11 3 27.3 0.1 . 1 160 ARG 7 5 18 4 22.2 -0.2 . 1 161 LEU 7 2 11 2 18.2 -0.4 . 1 162 ARG 7 0 12 0 0.0 -1.4 >sigma 1 163 PHE 7 0 10 0 0.0 -1.4 >sigma 1 164 LYS 7 0 8 0 0.0 -1.4 >sigma 1 165 ASP 4 0 7 0 0.0 -1.4 >sigma 1 166 PRO 5 0 8 0 0.0 -1.4 >sigma 1 167 HIS 6 1 7 1 14.3 -0.6 . 1 168 THR 4 1 6 1 16.7 -0.5 . 1 169 HIS 6 0 7 0 0.0 -1.4 >sigma 1 170 LYS 7 0 9 0 0.0 -1.4 >sigma 1 171 THR 4 2 9 2 22.2 -0.2 . 1 172 ARG 7 2 4 2 50.0 1.4 >sigma stop_ save_
Contact the webmaster for help, if required. Saturday, May 18, 2024 10:26:39 PM GMT (wattos1)