NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
576603 | 2mii | 19681 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2mii save_NOE_Completeness _NOE_completeness_stats.Sf_category NOE_completeness_statistics _NOE_completeness_stats.Model_count 20 _NOE_completeness_stats.Residue_count 197 _NOE_completeness_stats.Total_atom_count 2904 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1029 _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 59.9 _NOE_completeness_stats.Constraint_unexpanded_count 4863 _NOE_completeness_stats.Constraint_count 5845 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3655 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 20 _NOE_completeness_stats.Constraint_intraresidue_count 1435 _NOE_completeness_stats.Constraint_surplus_count 472 _NOE_completeness_stats.Constraint_observed_count 3918 _NOE_completeness_stats.Constraint_expected_count 3352 _NOE_completeness_stats.Constraint_matched_count 2008 _NOE_completeness_stats.Constraint_unmatched_count 1910 _NOE_completeness_stats.Constraint_exp_nonobs_count 1344 _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 1071 916 587 64.1 0.8 . medium-range 874 636 394 61.9 0.2 . long-range 1973 1800 1027 57.1 -1.0 . 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 2.00 164 134 24 43 39 17 2 4 3 2 . 0 81.7 81.7 shell 2.00 2.50 481 378 50 94 113 61 34 15 4 4 . 2 78.6 79.4 shell 2.50 3.00 548 385 8 87 105 82 56 27 13 5 . 2 70.3 75.2 shell 3.00 3.50 826 477 0 34 159 129 88 35 18 7 . 7 57.7 68.1 shell 3.50 4.00 1333 634 1 7 86 235 153 80 50 16 . 6 47.6 59.9 shell 4.00 4.50 2055 674 1 1 28 126 246 153 78 25 . 16 32.8 49.6 shell 4.50 5.00 2628 545 0 1 6 62 129 184 90 40 . 33 20.7 40.2 shell 5.00 5.50 2985 303 0 0 1 19 70 84 72 33 . 24 10.2 32.0 shell 5.50 6.00 3417 194 0 0 0 12 28 49 46 38 . 21 5.7 25.8 shell 6.00 6.50 3948 91 0 0 0 1 12 16 22 16 . 24 2.3 20.8 shell 6.50 7.00 4308 53 0 0 0 0 6 10 10 12 . 15 1.2 17.0 shell 7.00 7.50 4663 29 0 0 0 0 3 2 5 10 . 9 0.6 14.2 shell 7.50 8.00 5039 11 0 0 0 0 0 1 1 3 . 6 0.2 12.1 shell 8.00 8.50 5415 9 0 0 0 0 0 0 3 4 . 2 0.2 10.4 shell 8.50 9.00 5576 0 0 0 0 0 0 0 0 0 . 0 0.0 9.0 sums . . 43386 3917 84 267 537 744 827 660 415 215 . 167 . . 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 -2.1 >sigma 1 2 SER 4 0 6 0 0.0 -2.1 >sigma 1 3 HIS 6 3 7 2 28.6 -1.0 . 1 4 MET 6 5 8 4 50.0 -0.1 . 1 5 VAL 5 6 10 6 60.0 0.3 . 1 6 GLY 3 9 10 7 70.0 0.7 . 1 7 GLN 7 3 8 3 37.5 -0.6 . 1 8 ARG 7 2 8 2 25.0 -1.1 >sigma 1 9 GLU 5 2 8 2 25.0 -1.1 >sigma 1 10 PRO 5 0 9 0 0.0 -2.1 >sigma 1 11 ALA 3 0 7 0 0.0 -2.1 >sigma 1 12 PRO 5 2 8 2 25.0 -1.1 >sigma 1 13 VAL 5 5 9 5 55.6 0.1 . 1 14 GLU 5 3 8 3 37.5 -0.6 . 1 15 GLU 5 1 7 1 14.3 -1.6 >sigma 1 16 VAL 5 3 8 3 37.5 -0.6 . 1 17 LYS 7 2 9 2 22.2 -1.2 >sigma 1 18 PRO 5 0 9 0 0.0 -2.1 >sigma 1 19 ALA 3 0 6 0 0.0 -2.1 >sigma 1 20 PRO 5 0 5 0 0.0 -2.1 >sigma 1 21 GLU 5 0 7 0 0.0 -2.1 >sigma 1 22 GLN 7 0 10 0 0.0 -2.1 >sigma 1 23 PRO 5 2 9 2 22.2 -1.2 >sigma 1 24 ALA 3 3 7 3 42.9 -0.4 . 1 25 GLU 5 1 8 1 12.5 -1.6 >sigma 1 26 PRO 5 0 9 0 0.0 -2.1 >sigma 1 27 GLN 7 0 9 0 0.0 -2.1 >sigma 1 28 GLN 7 0 10 0 0.0 -2.1 >sigma 1 29 PRO 5 0 8 0 0.0 -2.1 >sigma 1 30 VAL 5 0 9 0 0.0 -2.1 >sigma 1 31 PRO 5 0 9 0 0.0 -2.1 >sigma 1 32 THR 4 2 6 2 33.3 -0.8 . 1 33 VAL 5 2 9 2 22.2 -1.2 >sigma 1 34 PRO 5 3 9 3 33.3 -0.8 . 1 35 SER 4 5 6 5 83.3 1.2 >sigma 1 36 VAL 5 2 9 2 22.2 -1.2 >sigma 1 37 PRO 5 2 9 1 11.1 -1.7 >sigma 1 38 THR 4 4 7 3 42.9 -0.4 . 1 39 ILE 6 2 8 2 25.0 -1.1 >sigma 1 40 PRO 5 0 9 0 0.0 -2.1 >sigma 1 41 GLN 7 0 8 0 0.0 -2.1 >sigma 1 42 GLN 7 0 10 0 0.0 -2.1 >sigma 1 43 PRO 5 2 8 2 25.0 -1.1 >sigma 1 44 GLY 3 6 6 5 83.3 1.2 >sigma 1 45 PRO 5 8 8 6 75.0 0.9 . 1 46 ILE 6 10 11 8 72.7 0.8 . 1 47 GLU 5 6 8 5 62.5 0.4 . 1 48 HIS 6 6 9 6 66.7 0.5 . 1 49 GLU 5 8 14 8 57.1 0.2 . 1 50 ASP 4 5 7 4 57.1 0.2 . 1 51 GLN 7 3 11 2 18.2 -1.4 >sigma 1 52 THR 4 5 10 4 40.0 -0.5 . 1 53 ALA 3 7 7 5 71.4 0.7 . 1 54 PRO 5 2 7 1 14.3 -1.6 >sigma 1 55 PRO 5 0 9 0 0.0 -2.1 >sigma 1 56 ALA 3 0 10 0 0.0 -2.1 >sigma 1 57 PRO 5 6 8 3 37.5 -0.6 . 1 58 HIS 6 10 8 6 75.0 0.9 . 1 59 ILE 6 22 32 13 40.6 -0.5 . 1 60 ARG 7 38 35 22 62.9 0.4 . 1 61 HIS 6 35 28 18 64.3 0.4 . 1 62 TYR 6 82 71 46 64.8 0.5 . 1 63 ASP 4 48 28 20 71.4 0.7 . 1 64 TRP 10 145 102 74 72.5 0.8 . 1 65 ASN 6 56 28 23 82.1 1.1 >sigma 1 66 GLY 3 29 11 9 81.8 1.1 >sigma 1 67 ALA 3 52 38 27 71.1 0.7 . 1 68 MET 6 86 81 50 61.7 0.3 . 1 69 GLN 7 61 43 29 67.4 0.6 . 1 70 PRO 5 27 24 15 62.5 0.4 . 1 71 MET 6 77 68 45 66.2 0.5 . 1 72 VAL 5 66 67 37 55.2 0.1 . 1 73 SER 4 26 25 14 56.0 0.1 . 1 74 LYS 7 44 32 22 68.8 0.6 . 1 75 MET 6 80 75 46 61.3 0.3 . 1 76 LEU 7 52 74 29 39.2 -0.6 . 1 77 GLY 3 18 15 10 66.7 0.5 . 1 78 ALA 3 38 27 22 81.5 1.1 >sigma 1 79 ASP 4 17 6 5 83.3 1.2 >sigma 1 80 GLY 3 16 17 9 52.9 -0.0 . 1 81 VAL 5 72 59 39 66.1 0.5 . 1 82 THR 4 27 17 14 82.4 1.2 >sigma 1 83 ALA 3 28 26 12 46.2 -0.3 . 1 84 GLY 3 16 10 9 90.0 1.5 >sigma 1 85 SER 4 47 28 17 60.7 0.3 . 1 86 VAL 5 53 42 28 66.7 0.5 . 1 87 LEU 7 105 84 55 65.5 0.5 . 1 88 LEU 7 82 96 45 46.9 -0.3 . 1 89 VAL 5 56 73 30 41.1 -0.5 . 1 90 ASP 4 41 37 23 62.2 0.4 . 1 91 SER 4 35 35 17 48.6 -0.2 . 1 92 VAL 5 128 65 53 81.5 1.1 >sigma 1 93 ASN 6 60 35 27 77.1 0.9 . 1 94 ASN 6 82 48 34 70.8 0.7 . 1 95 ARG 7 52 43 30 69.8 0.7 . 1 96 THR 4 78 57 39 68.4 0.6 . 1 97 ASN 6 40 24 18 75.0 0.9 . 1 98 GLY 3 23 21 14 66.7 0.5 . 1 99 SER 4 18 13 9 69.2 0.6 . 1 100 LEU 7 114 71 56 78.9 1.0 >sigma 1 101 ASN 6 72 42 27 64.3 0.4 . 1 102 ALA 3 55 37 26 70.3 0.7 . 1 103 ALA 3 37 31 18 58.1 0.2 . 1 104 GLU 5 52 33 27 81.8 1.1 >sigma 1 105 ALA 3 104 43 41 95.3 1.7 >sigma 1 106 THR 4 74 48 34 70.8 0.7 . 1 107 GLU 5 39 28 16 57.1 0.2 . 1 108 THR 4 67 41 37 90.2 1.5 >sigma 1 109 LEU 7 77 90 41 45.6 -0.3 . 1 110 ARG 7 62 73 28 38.4 -0.6 . 1 111 ASN 6 58 27 21 77.8 1.0 . 1 112 ALA 3 51 47 36 76.6 0.9 . 1 113 LEU 7 66 86 40 46.5 -0.3 . 1 114 ALA 3 24 26 15 57.7 0.2 . 1 115 ASN 6 25 18 12 66.7 0.5 . 1 116 ASN 6 21 33 10 30.3 -0.9 . 1 117 GLY 3 14 11 5 45.5 -0.3 . 1 118 LYS 7 31 48 15 31.3 -0.9 . 1 119 PHE 7 79 79 40 50.6 -0.1 . 1 120 THR 4 42 26 21 80.8 1.1 >sigma 1 121 LEU 7 78 53 34 64.2 0.4 . 1 122 VAL 5 48 66 28 42.4 -0.4 . 1 123 SER 4 28 26 13 50.0 -0.1 . 1 124 ALA 3 27 29 14 48.3 -0.2 . 1 125 GLN 7 20 20 12 60.0 0.3 . 1 126 GLN 7 42 56 28 50.0 -0.1 . 1 127 LEU 7 56 74 30 40.5 -0.5 . 1 128 SER 4 23 34 14 41.2 -0.5 . 1 129 MET 6 31 34 15 44.1 -0.4 . 1 130 ALA 3 48 53 31 58.5 0.2 . 1 131 LYS 7 65 98 38 38.8 -0.6 . 1 132 GLN 7 34 31 17 54.8 0.1 . 1 133 GLN 7 46 50 25 50.0 -0.1 . 1 134 LEU 7 65 56 31 55.4 0.1 . 1 135 GLY 3 30 12 10 83.3 1.2 >sigma 1 136 LEU 7 43 56 25 44.6 -0.3 . 1 137 SER 4 27 29 17 58.6 0.2 . 1 138 PRO 5 31 34 15 44.1 -0.4 . 1 139 GLN 7 26 36 15 41.7 -0.5 . 1 140 ASP 4 31 26 19 73.1 0.8 . 1 141 SER 4 38 30 15 50.0 -0.1 . 1 142 LEU 7 70 84 45 53.6 0.0 . 1 143 GLY 3 20 16 13 81.3 1.1 >sigma 1 144 THR 4 40 35 24 68.6 0.6 . 1 145 ARG 7 34 49 18 36.7 -0.7 . 1 146 SER 4 27 24 19 79.2 1.0 >sigma 1 147 LYS 7 40 48 26 54.2 0.0 . 1 148 ALA 3 54 49 29 59.2 0.2 . 1 149 ILE 6 80 64 42 65.6 0.5 . 1 150 GLY 3 36 18 14 77.8 1.0 . 1 151 ILE 6 109 87 50 57.5 0.2 . 1 152 ALA 3 55 48 30 62.5 0.4 . 1 153 ARG 7 39 31 16 51.6 -0.1 . 1 154 ASN 6 51 43 23 53.5 0.0 . 1 155 VAL 5 58 72 43 59.7 0.3 . 1 156 GLY 3 24 13 10 76.9 0.9 . 1 157 ALA 3 55 38 30 78.9 1.0 >sigma 1 158 HIS 6 43 42 23 54.8 0.1 . 1 159 TYR 6 110 75 56 74.7 0.8 . 1 160 VAL 5 86 69 44 63.8 0.4 . 1 161 LEU 7 97 97 51 52.6 -0.0 . 1 162 TYR 6 106 64 48 75.0 0.9 . 1 163 SER 4 71 37 24 64.9 0.5 . 1 164 SER 4 71 42 33 78.6 1.0 >sigma 1 165 ALA 3 83 48 39 81.3 1.1 >sigma 1 166 SER 4 47 28 18 64.3 0.4 . 1 167 GLY 3 31 12 8 66.7 0.5 . 1 168 ASN 6 50 27 23 85.2 1.3 >sigma 1 169 VAL 5 78 68 44 64.7 0.5 . 1 170 ASN 6 36 29 22 75.9 0.9 . 1 171 ALA 3 30 21 18 85.7 1.3 >sigma 1 172 PRO 5 63 51 38 74.5 0.8 . 1 173 THR 4 70 39 29 74.4 0.8 . 1 174 LEU 7 103 92 62 67.4 0.6 . 1 175 GLN 7 87 47 32 68.1 0.6 . 1 176 MET 6 104 77 52 67.5 0.6 . 1 177 GLN 7 82 55 46 83.6 1.2 >sigma 1 178 LEU 7 121 98 58 59.2 0.2 . 1 179 MET 6 112 76 57 75.0 0.9 . 1 180 LEU 7 89 65 43 66.2 0.5 . 1 181 VAL 5 92 64 43 67.2 0.6 . 1 182 GLN 7 35 40 21 52.5 -0.0 . 1 183 THR 4 34 24 20 83.3 1.2 >sigma 1 184 GLY 3 40 26 20 76.9 0.9 . 1 185 GLU 5 30 28 16 57.1 0.2 . 1 186 ILE 6 68 57 41 71.9 0.7 . 1 187 ILE 6 89 71 53 74.6 0.8 . 1 188 TRP 10 151 92 75 81.5 1.1 >sigma 1 189 SER 4 48 25 21 84.0 1.2 >sigma 1 190 GLY 3 44 17 14 82.4 1.2 >sigma 1 191 LYS 7 75 39 31 79.5 1.0 >sigma 1 192 GLY 3 46 24 19 79.2 1.0 >sigma 1 193 ALA 3 14 14 6 42.9 -0.4 . 1 194 VAL 5 80 59 40 67.8 0.6 . 1 195 SER 4 29 23 13 56.5 0.1 . 1 196 GLN 7 37 35 21 60.0 0.3 . 1 197 GLN 7 45 29 19 65.5 0.5 . stop_ save_
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