NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | program | type | subtype | subsubtype |
554849 | 2lyv | 18728 | cing | 4-filtered-FRED | Wattos | check | completeness | distance |
data_2lyv 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 3088 _NOE_completeness_stats.Observable_atom_definition ob_standard _NOE_completeness_stats.Observable_atom_count 1080 _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 62.2 _NOE_completeness_stats.Constraint_unexpanded_count 5401 _NOE_completeness_stats.Constraint_count 5401 _NOE_completeness_stats.Constraint_exp_unfiltered_count 3119 _NOE_completeness_stats.Constraint_exceptional_count 0 _NOE_completeness_stats.Constraint_nonobservable_count 149 _NOE_completeness_stats.Constraint_intraresidue_count 1025 _NOE_completeness_stats.Constraint_surplus_count 350 _NOE_completeness_stats.Constraint_observed_count 3877 _NOE_completeness_stats.Constraint_expected_count 2842 _NOE_completeness_stats.Constraint_matched_count 1767 _NOE_completeness_stats.Constraint_unmatched_count 2110 _NOE_completeness_stats.Constraint_exp_nonobs_count 1075 _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 1240 814 513 63.0 0.8 . medium-range 835 573 349 60.9 -0.9 . long-range 1802 1455 905 62.2 0.1 . 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 27 25 1 14 5 3 1 1 0 0 . 0 92.6 92.6 shell 2.00 2.50 390 323 2 55 130 87 32 10 5 2 . 0 82.8 83.5 shell 2.50 3.00 531 396 1 19 96 133 92 32 19 4 . 0 74.6 78.5 shell 3.00 3.50 776 455 0 5 53 148 141 64 35 9 . 0 58.6 69.5 shell 3.50 4.00 1118 568 0 0 6 60 242 164 67 29 . 0 50.8 62.2 shell 4.00 4.50 2035 815 0 0 0 14 157 364 203 76 . 1 40.0 52.9 shell 4.50 5.00 2648 710 0 0 0 2 11 168 337 192 . 0 26.8 43.7 shell 5.00 5.50 3105 437 0 0 0 0 1 20 119 297 . 0 14.1 35.1 shell 5.50 6.00 3630 139 0 0 0 0 0 3 9 127 . 0 3.8 27.1 shell 6.00 6.50 4010 9 0 0 0 0 0 0 1 8 . 0 0.2 21.2 shell 6.50 7.00 4592 0 0 0 0 0 0 0 0 0 . 0 0.0 17.0 shell 7.00 7.50 4878 0 0 0 0 0 0 0 0 0 . 0 0.0 14.0 shell 7.50 8.00 5450 0 0 0 0 0 0 0 0 0 . 0 0.0 11.7 shell 8.00 8.50 5880 0 0 0 0 0 0 0 0 0 . 0 0.0 9.9 shell 8.50 9.00 6172 0 0 0 0 0 0 0 0 0 . 0 0.0 8.6 sums . . 45242 3877 4 93 290 447 677 826 795 744 . 1 . . 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 2 GLY 3 0 3 0 0.0 -2.1 >sigma 1 3 SER 4 0 7 0 0.0 -2.1 >sigma 1 4 LYS 7 0 7 0 0.0 -2.1 >sigma 1 5 SER 4 0 5 0 0.0 -2.1 >sigma 1 6 GLU 5 0 5 0 0.0 -2.1 >sigma 1 7 SER 4 1 8 1 12.5 -1.6 >sigma 1 8 PRO 5 11 23 5 21.7 -1.3 >sigma 1 9 LYS 7 12 9 4 44.4 -0.4 . 1 10 GLU 5 21 33 13 39.4 -0.6 . 1 11 PRO 5 31 26 18 69.2 0.5 . 1 12 GLU 5 33 25 13 52.0 -0.1 . 1 13 GLN 7 56 32 25 78.1 0.9 . 1 14 LEU 7 47 46 21 45.7 -0.4 . 1 15 ARG 7 45 54 24 44.4 -0.4 . 1 16 LYS 7 78 51 32 62.7 0.3 . 1 17 LEU 7 109 59 49 83.1 1.1 >sigma 1 18 PHE 7 77 57 32 56.1 0.0 . 1 19 ILE 6 104 69 51 73.9 0.7 . 1 20 GLY 3 50 20 15 75.0 0.8 . 1 21 GLY 3 26 10 7 70.0 0.6 . 1 22 LEU 7 82 67 42 62.7 0.3 . 1 23 SER 4 27 29 19 65.5 0.4 . 1 24 PHE 7 21 16 8 50.0 -0.2 . 1 25 GLU 5 21 16 9 56.3 0.0 . 1 26 THR 4 48 39 21 53.8 -0.1 . 1 27 THR 4 30 20 10 50.0 -0.2 . 1 28 ASP 4 34 26 18 69.2 0.5 . 1 29 GLU 5 24 19 15 78.9 0.9 . 1 30 SER 4 17 17 6 35.3 -0.8 . 1 31 LEU 7 65 69 31 44.9 -0.4 . 1 32 ARG 7 50 47 24 51.1 -0.2 . 1 33 SER 4 32 18 16 88.9 1.3 >sigma 1 34 HIS 6 55 31 25 80.6 1.0 . 1 35 PHE 7 111 74 62 83.8 1.1 >sigma 1 36 GLU 5 55 33 27 81.8 1.0 >sigma 1 37 GLN 7 53 21 16 76.2 0.8 . 1 38 TRP 10 80 41 37 90.2 1.3 >sigma 1 39 GLY 3 33 17 15 88.2 1.3 >sigma 1 40 THR 4 39 16 12 75.0 0.8 . 1 41 LEU 7 101 61 51 83.6 1.1 >sigma 1 42 THR 4 37 20 15 75.0 0.8 . 1 43 ASP 4 39 18 17 94.4 1.5 >sigma 1 44 CYS 4 41 25 15 60.0 0.2 . 1 45 VAL 5 48 25 20 80.0 0.9 . 1 46 VAL 5 74 47 29 61.7 0.2 . 1 47 MET 6 74 39 32 82.1 1.0 >sigma 1 48 ARG 7 57 36 24 66.7 0.4 . 1 49 ASP 4 35 26 17 65.4 0.4 . 1 50 PRO 5 25 17 9 52.9 -0.1 . 1 51 ASN 6 24 16 11 68.8 0.5 . 1 52 THR 4 32 19 14 73.7 0.7 . 1 53 LYS 7 43 18 15 83.3 1.1 >sigma 1 54 ARG 7 39 22 15 68.2 0.5 . 1 55 SER 4 38 24 18 75.0 0.8 . 1 56 ARG 7 52 40 21 52.5 -0.1 . 1 57 GLY 3 27 17 14 82.4 1.0 >sigma 1 58 PHE 7 88 50 37 74.0 0.7 . 1 59 GLY 3 46 28 23 82.1 1.0 >sigma 1 60 PHE 7 90 51 38 74.5 0.7 . 1 61 VAL 5 107 60 47 78.3 0.9 . 1 62 THR 4 61 43 30 69.8 0.6 . 1 63 TYR 6 118 64 49 76.6 0.8 . 1 64 ALA 3 38 21 17 81.0 1.0 . 1 65 THR 4 44 29 17 58.6 0.1 . 1 66 VAL 5 54 39 27 69.2 0.5 . 1 67 GLU 5 39 23 17 73.9 0.7 . 1 68 GLU 5 48 38 22 57.9 0.1 . 1 69 VAL 5 90 53 35 66.0 0.4 . 1 70 ASP 4 29 18 11 61.1 0.2 . 1 71 ALA 3 48 19 17 89.5 1.3 >sigma 1 72 ALA 3 57 30 24 80.0 0.9 . 1 73 MET 6 58 42 25 59.5 0.2 . 1 74 ASN 6 30 14 13 92.9 1.4 >sigma 1 75 ALA 3 42 14 13 92.9 1.4 >sigma 1 76 ARG 7 38 36 18 50.0 -0.2 . 1 77 PRO 5 15 11 7 63.6 0.3 . 1 78 HIS 6 61 41 37 90.2 1.3 >sigma 1 79 LYS 7 59 38 27 71.1 0.6 . 1 80 VAL 5 65 46 29 63.0 0.3 . 1 81 ASP 4 23 11 7 63.6 0.3 . 1 82 GLY 3 19 12 8 66.7 0.4 . 1 83 ARG 7 51 36 23 63.9 0.3 . 1 84 VAL 5 38 22 14 63.6 0.3 . 1 85 VAL 5 69 53 39 73.6 0.7 . 1 86 GLU 5 49 27 18 66.7 0.4 . 1 87 PRO 5 70 52 41 78.8 0.9 . 1 88 LYS 7 72 57 36 63.2 0.3 . 1 89 ARG 7 31 39 13 33.3 -0.8 . 1 90 ALA 3 47 29 24 82.8 1.1 >sigma 1 91 VAL 5 34 28 11 39.3 -0.6 . 1 92 SER 4 15 15 4 26.7 -1.1 >sigma 1 93 ARG 7 3 10 0 0.0 -2.1 >sigma 1 94 GLU 5 7 14 4 28.6 -1.0 >sigma 1 95 ASP 4 16 21 4 19.0 -1.4 >sigma 1 96 SER 4 2 19 0 0.0 -2.1 >sigma 1 97 GLN 7 10 14 5 35.7 -0.7 . 1 98 ARG 7 18 19 11 57.9 0.1 . 1 99 PRO 5 8 10 6 60.0 0.2 . 1 100 GLY 3 10 17 7 41.2 -0.5 . 1 101 ALA 3 9 24 1 4.2 -1.9 >sigma 1 102 HIS 6 17 23 6 26.1 -1.1 >sigma 1 103 LEU 7 26 25 15 60.0 0.2 . 1 104 THR 4 34 25 14 56.0 0.0 . 1 105 VAL 5 52 38 24 63.2 0.3 . 1 106 LYS 7 53 43 23 53.5 -0.1 . 1 107 LYS 7 77 47 30 63.8 0.3 . 1 108 ILE 6 101 71 48 67.6 0.5 . 1 109 PHE 7 82 54 38 70.4 0.6 . 1 110 VAL 5 47 47 20 42.6 -0.5 . 1 111 GLY 3 30 25 16 64.0 0.3 . 1 112 GLY 3 9 10 3 30.0 -1.0 . 1 113 ILE 6 22 37 8 21.6 -1.3 >sigma 1 114 LYS 7 0 8 0 0.0 -2.1 >sigma 1 115 GLU 5 0 9 0 0.0 -2.1 >sigma 1 116 ASP 4 0 5 0 0.0 -2.1 >sigma 1 117 THR 4 14 22 6 27.3 -1.1 >sigma 1 118 GLU 5 24 20 12 60.0 0.2 . 1 119 GLU 5 46 37 25 67.6 0.5 . 1 120 HIS 6 15 21 7 33.3 -0.8 . 1 121 HIS 6 30 24 14 58.3 0.1 . 1 122 LEU 7 60 65 28 43.1 -0.5 . 1 123 ARG 7 68 64 41 64.1 0.3 . 1 124 ASP 4 24 18 12 66.7 0.4 . 1 125 TYR 6 61 38 29 76.3 0.8 . 1 126 PHE 7 101 79 60 75.9 0.8 . 1 127 GLU 5 52 33 26 78.8 0.9 . 1 128 GLN 7 38 21 16 76.2 0.8 . 1 129 TYR 6 61 49 29 59.2 0.2 . 1 130 GLY 3 28 15 9 60.0 0.2 . 1 131 LYS 7 41 25 17 68.0 0.5 . 1 132 ILE 6 104 58 45 77.6 0.9 . 1 133 GLU 5 49 31 24 77.4 0.8 . 1 134 VAL 5 39 26 20 76.9 0.8 . 1 135 ILE 6 62 59 34 57.6 0.1 . 1 136 GLU 5 44 26 18 69.2 0.5 . 1 137 ILE 6 47 37 22 59.5 0.2 . 1 138 MET 6 36 28 23 82.1 1.0 >sigma 1 139 THR 4 18 18 12 66.7 0.4 . 1 140 ASP 4 22 22 13 59.1 0.1 . 1 141 ARG 7 5 6 0 0.0 -2.1 >sigma 1 142 GLY 3 4 11 0 0.0 -2.1 >sigma 1 143 SER 4 15 16 6 37.5 -0.7 . 1 144 GLY 3 14 12 5 41.7 -0.5 . 1 145 LYS 7 27 21 15 71.4 0.6 . 1 146 LYS 7 17 17 10 58.8 0.1 . 1 147 ARG 7 9 14 5 35.7 -0.7 . 1 148 GLY 3 3 14 1 7.1 -1.8 >sigma 1 149 PHE 7 39 42 24 57.1 0.1 . 1 150 ALA 3 41 32 21 65.6 0.4 . 1 151 PHE 7 83 53 42 79.2 0.9 . 1 152 VAL 5 74 57 31 54.4 -0.0 . 1 153 THR 4 56 31 24 77.4 0.8 . 1 154 PHE 7 94 67 48 71.6 0.6 . 1 155 ASP 4 52 28 22 78.6 0.9 . 1 156 ASP 4 27 18 12 66.7 0.4 . 1 157 HIS 6 63 42 29 69.0 0.5 . 1 158 ASP 4 36 18 9 50.0 -0.2 . 1 159 SER 4 39 30 20 66.7 0.4 . 1 160 VAL 5 71 60 42 70.0 0.6 . 1 161 ASP 4 41 28 15 53.6 -0.1 . 1 162 LYS 7 49 44 22 50.0 -0.2 . 1 163 ILE 6 112 67 53 79.1 0.9 . 1 164 VAL 5 66 50 28 56.0 0.0 . 1 165 ILE 6 56 41 20 48.8 -0.2 . 1 166 GLN 7 44 21 19 90.5 1.3 >sigma 1 167 LYS 7 40 18 16 88.9 1.3 >sigma 1 168 TYR 6 57 28 26 92.9 1.4 >sigma 1 169 HIS 6 56 28 26 92.9 1.4 >sigma 1 170 THR 4 26 17 11 64.7 0.4 . 1 171 VAL 5 51 30 19 63.3 0.3 . 1 172 ASN 6 22 10 7 70.0 0.6 . 1 173 GLY 3 12 9 5 55.6 0.0 . 1 174 HIS 6 10 9 4 44.4 -0.4 . 1 175 ASN 6 10 9 5 55.6 0.0 . 1 176 CYS 4 25 15 8 53.3 -0.1 . 1 177 GLU 5 31 29 20 69.0 0.5 . 1 178 VAL 5 78 44 33 75.0 0.8 . 1 179 ARG 7 57 37 24 64.9 0.4 . 1 180 LYS 7 51 57 26 45.6 -0.4 . 1 181 ALA 3 56 31 25 80.6 1.0 . 1 182 LEU 7 42 37 19 51.4 -0.1 . 1 183 SER 4 13 17 3 17.6 -1.4 >sigma 1 184 LYS 7 7 12 4 33.3 -0.8 . 1 185 GLN 7 5 12 2 16.7 -1.5 >sigma 1 186 GLU 5 17 29 11 37.9 -0.7 . 1 187 MET 6 20 24 13 54.2 -0.0 . 1 188 ALA 3 2 13 1 7.7 -1.8 >sigma 1 189 SER 4 3 9 0 0.0 -2.1 >sigma 1 190 ALA 3 2 7 0 0.0 -2.1 >sigma 1 191 SER 4 0 4 0 0.0 -2.1 >sigma 1 192 SER 4 0 5 0 0.0 -2.1 >sigma 1 193 SER 4 0 5 0 0.0 -2.1 >sigma 1 194 GLN 7 0 6 0 0.0 -2.1 >sigma 1 195 ARG 7 0 8 0 0.0 -2.1 >sigma 1 196 GLY 3 0 7 0 0.0 -2.1 >sigma 1 197 ARG 7 0 3 0 0.0 -2.1 >sigma stop_ save_
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