NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type |
651605 | 6m56 | 36321 | cing | 1-original | 2 | unknown | unknown |
# Restraints file 2: noe_restraints.unambig # List of unambiguous distance restraints. # # Created by Aria 2.0a, Fri Feb 28 09:43:31 2020 # # Author: # Date: Fri Feb 28 05:40:17 2020 # Project: ARIA_P9R_redo # Run: 12 # Path: /NMR/P9R_redo/run12 # # Restraints used during calculation: 218 # Violated: 4 # # # Abbreviations: # # ref_spec: Spectrum name # ref_no: Reference peak number (as in spectrum) # id: Internal ARIA restraint-id (unique over all spectra) # active: yes(no): restraint has (not) been used in the calculation. A restraint is inactive # either if it was violated in the last iteration or if it has been merged with # another restraint. # d: Restaint distance [A], after calibration. # upper: Upper bound [A] # lower: Lower bound [A] # # Statistical quantities which have been calculated with respect to the structures of # this iteration: # # d_avg: Average distance [A] found in structure ensemble. # l_viol: Average lower-bound violation [A]. # u_viol: Average upper-bound violation [A]. # %_viol: Percentage of structures in which a restraint was violated. # viol: 'yes' if the restraint has been violated. 'no' otherwise. Violated restraints # will not be used in the subsequent iteration. # # a_type: Assignment type. Valid types are: # M (manual): Restraint stems from existing (complete) cross-peak assignment. # S (semi-automatic): Reference cross-peak is only partially assigned. ARIA has # completed the assignment. # A (automatic): Reference cross-peak has not been assigned. ARIA has generated # a list of probable assignments. # # sep: sequence separation s: I: s == 0 (intra-residual) # Q: s == 1 (sequential) # S: 2 <= s <= 3 (short) # M: 4 <= s <= 5 (medium) # L: s > 5 (long) # i: inter-monomer # # All statistical quantities are calculated with respect to a 'filtered' ensemble of structures # (e.g. n-lowest energy structures etc). See alsosection in project-xml file. # # ref_spec ref_no id active d lower upper d_avg l_viol u_viol %_viol viol a_type sep NOESY_0.5s_2019 11 722 yes 2.67 1.78 3.56 2.59 0.00 0.00 0.0 no A I NOESY_0.5s_2019 12 723 yes 2.89 1.85 3.93 2.79 0.00 0.00 0.0 no A I NOESY_0.5s_2019 17 727 yes 3.18 1.92 4.45 4.34 0.00 0.00 0.0 no M Q NOESY_0.5s_2019 21 729 yes 2.47 1.71 3.23 3.04 0.00 0.78 34.3 no A Q NOESY_0.5s_2019 22 730 yes 2.30 1.64 2.96 2.68 0.00 0.52 17.1 no A Q NOESY_0.5s_2019 23 731 yes 2.36 1.66 3.06 2.21 0.00 0.00 0.0 no A Q NOESY_0.5s_2019 28 736 yes 2.48 1.71 3.25 2.45 0.00 0.00 0.0 no A Q NOESY_0.5s_2019 30 738 yes 2.84 1.83 3.85 4.00 0.00 0.40 48.6 no A S NOESY_0.5s_2019 31 739 yes 2.36 1.66 3.05 2.41 0.00 0.00 0.0 no A Q NOESY_0.5s_2019 44 749 yes 2.39 1.68 3.10 2.41 0.00 0.00 0.0 no A Q NOESY_0.5s_2019_D 1 651 yes 2.10 1.55 2.65 2.53 0.00 0.20 8.6 no A I NOESY_0.5s_2019_D 3 653 yes 2.29 1.63 2.94 2.98 0.00 0.07 0.0 no A I NOESY_0.5s_2019_D 44 679 yes 2.11 1.55 2.67 1.77 0.00 0.00 0.0 no A I NOESY_0.5s_2019_D 46 680 yes 1.95 1.48 2.43 1.71 0.00 0.00 0.0 no A I NOESY_0.5s_2019_D 77 694 yes 2.75 1.80 3.69 2.57 0.00 0.00 0.0 no A I NOESY_0.5s_2019_D 79 695 yes 3.07 1.89 4.26 4.08 0.00 0.00 0.0 no A I NOESY_0.5s_2019_D 85 701 yes 2.27 1.63 2.91 2.29 0.00 0.00 0.0 no A I NOESY_0.5s_2019_D 86 702 yes 2.28 1.63 2.92 2.47 0.00 0.00 0.0 no A I NOESY_0.5s_2019_D 87 703 yes 2.19 1.59 2.78 2.32 0.00 0.00 0.0 no A I NOESY_0.5s_2019_D 93 709 yes 3.54 1.97 5.11 4.65 0.00 0.11 17.1 no A Q NOESY_0.3s_2019_D 1 510 yes 3.92 2.00 5.84 5.09 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 2 511 yes 3.88 2.00 5.76 4.41 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 3 512 yes 2.70 1.79 3.61 2.70 0.00 0.12 2.9 no A I NOESY_0.3s_2019_D 4 513 yes 2.59 1.75 3.43 3.37 0.00 0.27 68.6 yes A I NOESY_0.3s_2019_D 5 514 yes 3.43 1.96 4.89 3.16 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 10 519 yes 2.73 1.80 3.66 2.72 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 12 521 yes 2.39 1.67 3.10 2.76 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 18 524 yes 2.25 1.62 2.88 2.56 0.00 0.06 0.0 no A I NOESY_0.3s_2019_D 19 525 yes 2.40 1.68 3.13 2.83 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 20 526 yes 2.38 1.67 3.09 2.44 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 21 527 yes 2.37 1.67 3.07 2.41 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 36 535 yes 3.10 1.90 4.31 3.81 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 37 536 yes 2.95 1.86 4.04 3.33 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 44 541 yes 2.50 1.72 3.29 2.65 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 45 542 yes 2.35 1.66 3.04 2.43 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 46 543 yes 2.30 1.64 2.95 2.28 0.00 0.00 0.0 no A Q NOESY_0.3s_2019_D 47 544 yes 2.39 1.68 3.11 2.41 0.00 0.00 0.0 no A Q NOESY_0.3s_2019_D 49 546 yes 2.59 1.75 3.44 2.61 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 50 547 yes 2.63 1.77 3.50 2.71 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 62 551 yes 3.48 1.97 5.00 3.75 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 66 555 yes 3.10 1.90 4.30 2.59 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 85 564 yes 4.07 2.00 6.13 3.93 0.00 0.00 0.0 no M I NOESY_0.3s_2019_D 102 569 yes 3.40 1.95 4.84 3.76 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 103 570 yes 3.48 1.97 4.99 3.74 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 106 573 yes 3.80 2.00 5.61 3.93 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 113 578 yes 3.23 1.92 4.53 4.56 0.00 0.08 20.0 no A Q NOESY_0.3s_2019_D 116 581 yes 3.79 1.99 5.58 4.24 0.00 0.00 0.0 no A Q NOESY_0.3s_2019_D 138 586 yes 3.34 1.94 4.73 2.70 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 160 597 yes 1.62 1.29 1.95 1.76 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 172 605 yes 1.50 1.22 1.78 1.76 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 189 616 yes 1.64 1.30 1.97 1.76 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 214 626 yes 1.65 1.31 1.98 1.77 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 232 640 yes 2.88 1.84 3.91 3.76 0.00 0.00 0.0 no A I NOESY_0.3s_2019_D 242 650 yes 3.47 1.97 4.98 3.69 0.00 0.22 2.9 no A I NOESY_0.3s_2019 787 0 yes 2.70 1.79 3.61 2.64 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 790 3 yes 2.24 1.61 2.87 2.19 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 797 10 yes 2.18 1.59 2.77 2.17 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 804 17 yes 3.54 1.97 5.11 4.38 0.00 0.00 0.0 no M I NOESY_0.3s_2019 810 23 yes 3.59 1.98 5.19 3.02 0.00 0.00 0.0 no M I NOESY_0.3s_2019 811 24 yes 3.56 1.98 5.14 3.04 0.00 0.00 0.0 no M I NOESY_0.3s_2019 812 25 yes 4.06 2.00 6.12 3.64 0.00 0.00 0.0 no M I NOESY_0.3s_2019 813 26 yes 4.14 2.00 6.28 3.70 0.00 0.00 0.0 no M I NOESY_0.3s_2019 814 27 yes 3.57 1.98 5.17 2.94 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 815 28 yes 2.45 1.70 3.20 2.62 0.00 0.22 11.4 no M Q NOESY_0.3s_2019 818 31 yes 3.36 1.95 4.78 4.38 0.00 0.00 0.0 no M I NOESY_0.3s_2019 819 32 yes 3.48 1.97 5.00 4.42 0.00 0.00 0.0 no M I NOESY_0.3s_2019 824 37 yes 2.01 1.51 2.52 2.19 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 834 46 yes 3.02 1.88 4.17 3.50 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 836 48 yes 3.20 1.92 4.49 3.70 0.00 0.00 0.0 no M I NOESY_0.3s_2019 837 49 yes 3.96 2.00 5.92 3.62 0.00 0.00 0.0 no M I NOESY_0.3s_2019 839 51 yes 2.96 1.86 4.06 3.61 0.00 0.48 2.9 no M I NOESY_0.3s_2019 840 52 yes 3.34 1.95 4.73 3.69 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 846 54 yes 2.35 1.66 3.05 2.26 0.00 0.00 0.0 no M I NOESY_0.3s_2019 849 56 yes 3.20 1.92 4.49 3.57 0.00 0.22 5.7 no M I NOESY_0.3s_2019 853 58 yes 3.09 1.90 4.28 2.42 0.00 0.09 0.0 no M I NOESY_0.3s_2019 855 59 yes 3.24 1.93 4.55 3.27 0.00 0.00 0.0 no M I NOESY_0.3s_2019 856 60 yes 3.34 1.95 4.74 3.82 0.00 0.00 0.0 no M I NOESY_0.3s_2019 859 61 yes 4.20 1.99 6.41 3.99 0.14 0.00 2.9 no M I NOESY_0.3s_2019 860 62 yes 3.01 1.88 4.14 2.68 0.09 0.00 0.0 no M I NOESY_0.3s_2019 861 63 yes 3.21 1.92 4.49 3.67 0.00 0.03 0.0 no M I NOESY_0.3s_2019 865 67 yes 2.64 1.77 3.51 2.61 0.00 0.13 11.4 no M I NOESY_0.3s_2019 866 68 yes 2.95 1.86 4.03 3.14 0.00 0.00 0.0 no M I NOESY_0.3s_2019 867 69 yes 3.79 1.99 5.58 3.34 0.00 0.00 0.0 no M I NOESY_0.3s_2019 869 71 yes 2.78 1.81 3.75 2.78 0.00 0.00 0.0 no M I NOESY_0.3s_2019 870 72 yes 3.03 1.88 4.17 3.47 0.00 0.11 5.7 no M Q NOESY_0.3s_2019 871 73 yes 3.03 1.88 4.18 3.89 0.00 0.11 8.6 no M Q NOESY_0.3s_2019 872 74 yes 3.47 1.96 4.98 3.70 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 873 75 yes 3.33 1.94 4.71 4.03 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 874 76 yes 2.83 1.83 3.83 2.54 0.00 0.00 0.0 no M I NOESY_0.3s_2019 875 77 yes 2.50 1.72 3.28 2.86 0.00 0.31 34.3 no M I NOESY_0.3s_2019 876 78 yes 2.67 1.78 3.56 2.83 0.00 0.03 0.0 no M I NOESY_0.3s_2019 877 79 yes 2.80 1.82 3.78 2.81 0.00 0.15 2.9 no M Q NOESY_0.3s_2019 878 80 yes 3.36 1.95 4.78 3.52 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 879 81 yes 3.01 1.88 4.14 2.98 0.00 0.00 0.0 no M I NOESY_0.3s_2019 881 83 yes 2.56 1.74 3.39 2.53 0.00 0.26 2.9 no M I NOESY_0.3s_2019 882 84 yes 3.88 2.00 5.77 3.50 0.00 0.00 0.0 no M I NOESY_0.3s_2019 883 85 yes 3.58 1.98 5.18 3.76 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 889 89 yes 3.44 1.96 4.91 3.23 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 890 90 yes 2.56 1.74 3.38 2.50 0.00 0.00 0.0 no M I NOESY_0.3s_2019 891 91 yes 2.88 1.84 3.92 2.99 0.00 0.00 0.0 no M I NOESY_0.3s_2019 892 92 yes 3.24 1.93 4.55 3.82 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 893 93 yes 2.50 1.72 3.28 2.80 0.00 0.44 14.3 no M I NOESY_0.3s_2019 894 94 yes 2.99 1.87 4.12 3.48 0.00 0.14 11.4 no M Q NOESY_0.3s_2019 897 97 yes 3.76 1.99 5.52 4.07 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 900 99 yes 4.64 1.95 7.33 3.64 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 901 100 yes 5.76 1.61 9.91 4.11 0.00 0.00 0.0 no M S NOESY_0.3s_2019 903 101 yes 2.69 1.78 3.59 2.98 0.00 0.08 8.6 no M I NOESY_0.3s_2019 904 102 yes 2.83 1.83 3.83 3.15 0.00 0.11 2.9 no M I NOESY_0.3s_2019 910 108 yes 2.80 1.82 3.78 2.81 0.00 0.00 0.0 no M I NOESY_0.3s_2019 913 111 yes 2.50 1.72 3.28 2.63 0.00 0.32 14.3 no M I NOESY_0.3s_2019 915 113 yes 2.58 1.75 3.42 3.24 0.00 0.20 22.9 no M I NOESY_0.3s_2019 916 114 yes 3.32 1.94 4.70 3.91 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 917 115 yes 3.12 1.90 4.34 3.01 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 918 116 yes 4.21 1.99 6.42 4.09 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 922 119 yes 3.55 1.98 5.13 2.91 0.00 0.00 0.0 no M I NOESY_0.3s_2019 924 121 yes 4.10 2.00 6.20 3.75 0.00 0.00 0.0 no M I NOESY_0.3s_2019 925 122 yes 4.04 2.00 6.08 3.80 0.00 0.00 0.0 no M I NOESY_0.3s_2019 926 123 yes 3.26 1.93 4.59 3.18 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 935 128 yes 2.65 1.77 3.52 2.88 0.00 0.00 0.0 no M I NOESY_0.3s_2019 939 130 yes 2.51 1.72 3.29 2.88 0.00 0.00 0.0 no M I NOESY_0.3s_2019 940 131 yes 2.67 1.78 3.57 2.89 0.00 0.00 0.0 no M I NOESY_0.3s_2019 942 132 yes 3.22 1.92 4.52 2.82 0.00 0.00 0.0 no M I NOESY_0.3s_2019 943 133 yes 3.36 1.95 4.77 2.84 0.00 0.00 0.0 no M I NOESY_0.3s_2019 946 134 yes 3.40 1.95 4.84 4.98 0.00 0.22 54.3 yes M Q NOESY_0.3s_2019 954 139 yes 4.17 2.00 6.33 3.87 0.00 0.00 0.0 no M I NOESY_0.3s_2019 955 140 yes 4.35 1.99 6.71 4.10 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 959 144 yes 3.63 1.98 5.29 5.14 0.00 0.98 45.7 no M S NOESY_0.3s_2019 960 145 yes 2.66 1.78 3.55 2.34 0.04 0.00 0.0 no M Q NOESY_0.3s_2019 974 154 yes 3.24 1.93 4.56 4.26 0.00 0.04 0.0 no M Q NOESY_0.3s_2019 977 155 yes 3.17 1.91 4.43 2.83 0.00 0.00 0.0 no M I NOESY_0.3s_2019 978 156 yes 2.35 1.66 3.05 2.57 0.00 0.00 0.0 no M I NOESY_0.3s_2019 979 157 yes 2.07 1.54 2.61 2.15 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 984 159 yes 2.42 1.69 3.16 2.39 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 991 165 yes 2.09 1.54 2.63 2.46 0.00 0.00 0.0 no M I NOESY_0.3s_2019 992 166 yes 2.12 1.56 2.69 2.45 0.00 0.00 0.0 no M I NOESY_0.3s_2019 997 170 yes 1.62 1.29 1.94 1.73 0.00 0.00 0.0 no M I NOESY_0.3s_2019 998 171 yes 1.46 1.20 1.73 1.73 0.00 0.00 0.0 no M I NOESY_0.3s_2019 999 172 yes 1.54 1.24 1.83 1.73 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1004 176 yes 1.73 1.35 2.10 2.18 0.00 0.08 0.0 no M I NOESY_0.3s_2019 1008 179 yes 1.87 1.43 2.30 2.44 0.00 0.13 100.0 yes M I NOESY_0.3s_2019 1013 184 yes 2.75 1.80 3.70 2.69 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1021 191 yes 3.49 1.97 5.01 2.45 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1022 192 yes 3.20 1.92 4.48 2.97 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1023 193 yes 2.55 1.74 3.36 2.41 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1028 197 yes 3.08 1.89 4.26 2.61 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1030 199 yes 2.29 1.63 2.94 2.13 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1034 202 yes 3.34 1.95 4.74 3.04 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1037 203 yes 3.13 1.91 4.35 3.13 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1042 208 yes 2.73 1.80 3.66 2.61 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1062 220 yes 3.47 1.97 4.98 2.79 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1067 223 yes 2.16 1.58 2.75 2.50 0.00 0.12 11.4 no M Q NOESY_0.3s_2019 1069 225 yes 2.43 1.69 3.17 2.96 0.00 0.35 48.6 no M Q NOESY_0.3s_2019 1070 226 yes 2.75 1.81 3.70 3.09 0.00 0.01 0.0 no M I NOESY_0.3s_2019 1073 229 yes 2.68 1.78 3.58 2.84 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1076 232 yes 2.66 1.77 3.54 2.91 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1081 237 yes 2.74 1.80 3.68 3.48 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 1083 239 yes 2.55 1.74 3.36 3.43 0.00 0.11 37.1 no M Q NOESY_0.3s_2019 1090 246 yes 3.18 1.92 4.44 2.88 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1093 248 yes 3.57 1.98 5.16 3.42 0.00 0.00 0.0 no M S NOESY_0.3s_2019 1094 249 yes 3.45 1.96 4.93 2.91 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1095 250 yes 3.05 1.89 4.22 3.56 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1099 253 yes 2.64 1.77 3.50 2.65 0.00 0.09 0.0 no M I NOESY_0.3s_2019 1101 255 yes 2.60 1.75 3.44 3.33 0.00 0.29 57.1 yes M I NOESY_0.3s_2019 1113 263 yes 3.55 1.97 5.13 3.04 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1120 269 yes 2.78 1.82 3.75 2.44 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1143 282 yes 2.65 1.77 3.53 2.81 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1155 288 yes 1.68 1.33 2.03 1.77 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1160 292 yes 1.67 1.32 2.01 1.76 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1161 293 yes 1.63 1.30 1.97 1.76 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1164 296 yes 1.46 1.19 1.72 1.76 0.00 0.04 0.0 no M I NOESY_0.3s_2019 1179 307 yes 3.98 2.00 5.97 4.01 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1203 326 yes 3.09 1.90 4.28 3.16 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1216 334 yes 4.12 2.00 6.24 4.08 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1235 347 yes 3.41 1.96 4.86 3.48 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1242 354 yes 2.67 1.78 3.57 2.94 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 1243 355 yes 2.89 1.85 3.94 3.06 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1257 366 yes 2.98 1.87 4.08 2.92 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1265 370 yes 4.43 1.98 6.89 5.76 0.00 0.30 11.4 no M S NOESY_0.3s_2019 1266 371 yes 2.96 1.87 4.06 2.67 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1269 374 yes 3.10 1.90 4.30 2.66 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1270 375 yes 2.75 1.81 3.70 2.61 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1273 378 yes 3.36 1.95 4.77 2.96 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1275 380 yes 2.80 1.82 3.78 2.87 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1278 383 yes 3.22 1.92 4.52 2.69 0.00 0.00 0.0 no S I NOESY_0.3s_2019 1282 387 yes 3.14 1.91 4.38 2.81 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1286 391 yes 2.29 1.64 2.95 2.13 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1287 392 yes 2.32 1.65 3.00 2.48 0.00 0.22 14.3 no M I NOESY_0.3s_2019 1294 398 yes 2.41 1.68 3.13 2.13 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1299 403 yes 3.73 1.99 5.47 3.89 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1300 404 yes 3.51 1.97 5.05 3.94 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1304 407 yes 3.03 1.88 4.19 3.64 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1305 408 yes 3.02 1.88 4.15 3.21 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1327 420 yes 2.57 1.74 3.39 2.13 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1331 422 yes 2.39 1.68 3.10 2.13 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1335 425 yes 2.09 1.54 2.63 2.12 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1337 427 yes 2.28 1.63 2.93 2.12 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1338 428 yes 2.45 1.70 3.20 2.12 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1339 429 yes 3.95 2.00 5.90 2.87 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1340 430 yes 3.22 1.92 4.52 2.19 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1342 432 yes 2.09 1.54 2.63 2.12 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1343 433 yes 2.38 1.67 3.08 2.12 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1344 434 yes 2.16 1.58 2.74 2.12 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1363 453 yes 2.21 1.60 2.83 2.43 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1371 461 yes 1.71 1.34 2.07 1.76 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1374 464 yes 1.93 1.47 2.40 1.76 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1379 469 yes 2.42 1.69 3.15 1.76 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1382 470 yes 3.38 1.95 4.81 3.21 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1384 471 yes 2.90 1.85 3.96 2.13 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1386 473 yes 3.10 1.90 4.30 2.82 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1418 481 yes 3.63 1.98 5.28 3.80 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 1419 482 yes 4.19 2.00 6.39 4.18 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 1425 483 yes 4.10 2.00 6.20 4.16 0.00 0.00 0.0 no M S NOESY_0.3s_2019 1427 485 yes 3.27 1.93 4.61 3.52 0.00 0.00 0.0 no M Q NOESY_0.3s_2019 1435 488 yes 3.18 1.92 4.45 2.81 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1440 491 yes 3.10 1.90 4.29 2.70 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1464 504 yes 2.71 1.79 3.62 2.47 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1465 505 yes 2.95 1.86 4.03 2.65 0.00 0.00 0.0 no M I NOESY_0.3s_2019 1469 508 yes 4.07 2.00 6.14 3.83 0.00 0.00 0.0 no A Q NOESY_0.5s_2019 38 745 no 2.74 1.80 3.68 12.10 0.00 8.42 100.0 yes A L NOESY_0.5s_2019 40 746 no 2.76 1.81 3.71 11.99 0.00 8.28 100.0 yes A L NOESY_0.5s_2019_D 9 657 no 2.85 1.84 3.87 7.07 0.00 3.20 100.0 yes A S NOESY_0.5s_2019_D 10 658 no 3.31 1.94 4.68 6.88 0.00 2.20 100.0 yes A S NOESY_0.5s_2019_D 11 659 no 3.30 1.94 4.67 6.85 0.00 2.18 100.0 yes A S NOESY_0.5s_2019_D 12 660 no 3.24 1.93 4.55 7.01 0.00 2.46 100.0 yes A S NOESY_0.5s_2019_D 54 684 no 2.76 1.81 3.71 9.27 0.00 5.56 100.0 yes A S NOESY_0.5s_2019_D 59 685 no 3.01 1.88 4.13 6.01 0.00 1.87 100.0 yes A Q NOESY_0.5s_2019_D 74 692 no 2.86 1.84 3.88 6.97 0.00 3.08 100.0 yes A S NOESY_0.5s_2019_D 88 704 no 2.71 1.79 3.62 3.76 0.00 0.15 82.9 yes A I NOESY_0.3s_2019_D 110 577 no 3.12 1.90 4.33 4.55 0.00 0.22 100.0 yes A Q NOESY_0.3s_2019_D 114 579 no 3.67 1.99 5.35 6.38 0.00 1.03 100.0 yes M S NOESY_0.3s_2019_D 140 588 no 2.77 1.81 3.74 12.09 0.00 8.35 100.0 yes A M NOESY_0.3s_2019_D 141 589 no 3.31 1.94 4.68 6.87 0.00 2.19 100.0 yes A S NOESY_0.3s_2019_D 142 590 no 3.79 1.99 5.58 6.88 0.00 1.30 100.0 yes A S NOESY_0.3s_2019_D 143 591 no 3.73 1.99 5.48 6.85 0.00 1.37 100.0 yes A S NOESY_0.3s_2019_D 144 592 no 3.19 1.92 4.46 7.00 0.00 2.54 100.0 yes A S NOESY_0.3s_2019_D 193 618 no 2.83 1.83 3.83 16.83 0.00 13.00 100.0 yes A L NOESY_0.3s_2019_D 198 619 no 2.58 1.75 3.40 9.27 0.00 5.86 100.0 yes A S NOESY_0.3s_2019_D 202 620 no 2.79 1.82 3.76 6.01 0.00 2.25 100.0 yes A Q NOESY_0.3s_2019_D 212 625 no 2.80 1.82 3.79 15.99 0.00 12.20 100.0 yes A L NOESY_0.3s_2019 789 2 no 2.13 1.56 2.69 3.36 0.00 0.66 100.0 yes M Q NOESY_0.3s_2019 791 4 no 2.30 1.64 2.96 3.33 0.00 0.37 100.0 yes M Q NOESY_0.3s_2019 794 7 no 2.15 1.57 2.73 3.43 0.00 0.70 100.0 yes M Q NOESY_0.3s_2019 798 11 no 2.01 1.50 2.51 3.46 0.00 0.95 100.0 yes M Q NOESY_0.3s_2019 799 12 no 2.19 1.59 2.79 3.42 0.00 0.63 100.0 yes M Q NOESY_0.3s_2019 805 18 no 2.15 1.57 2.72 3.47 0.00 0.74 100.0 yes M Q NOESY_0.3s_2019 806 19 no 2.06 1.53 2.60 3.27 0.00 0.67 100.0 yes M Q NOESY_0.3s_2019 807 20 no 2.12 1.56 2.69 3.42 0.00 0.73 100.0 yes M Q NOESY_0.3s_2019 817 30 no 2.07 1.53 2.60 3.42 0.00 0.81 100.0 yes M Q NOESY_0.3s_2019 821 34 no 2.53 1.73 3.32 6.65 0.00 3.43 97.1 yes M Q NOESY_0.3s_2019 823 36 no 2.04 1.52 2.56 2.92 0.00 0.36 100.0 yes M I NOESY_0.3s_2019 826 39 no 2.03 1.52 2.55 3.47 0.00 0.92 100.0 yes M Q NOESY_0.3s_2019 827 40 no 2.21 1.60 2.82 3.36 0.00 0.54 100.0 yes M Q NOESY_0.3s_2019 828 41 no 2.06 1.53 2.59 3.41 0.00 0.83 100.0 yes M Q NOESY_0.3s_2019 829 42 no 2.42 1.69 3.15 3.48 0.00 0.33 100.0 yes M Q NOESY_0.3s_2019 1003 175 no 1.54 1.25 1.84 2.18 0.00 0.34 100.0 yes M I NOESY_0.3s_2019 1007 178 no 2.00 1.50 2.50 3.80 0.00 1.29 100.0 yes M I NOESY_0.3s_2019 1085 241 no 1.95 1.48 2.43 3.38 0.00 0.95 100.0 yes M Q NOESY_0.3s_2019 1086 242 no 2.08 1.54 2.62 3.51 0.00 0.89 100.0 yes M Q NOESY_0.3s_2019 1277 382 no 2.86 1.84 3.88 5.24 0.00 1.35 100.0 yes M Q NOESY_0.3s_2019 1426 484 no 3.29 1.94 4.64 5.29 0.00 0.65 100.0 yes M S # Restraints file 3: noe_restraints.merged # List of merged peaks. # # Author: # Date: Fri Feb 28 09:43:31 2020 # Project: ARIA_P9R_redo # Run: 12 # Path: /NMR/P9R_redo # # Total no. of merged peaks: 317 # # Abbreviations: # # m_spec: Name of spectrum. # m_no: Number of peak that has been merged. # m_id: Internal peak id (unique over all spectra). # # If two peaks M:=(m_spec, m_no) and P:=(spec, no), respectively, have been merged, # peak M will not appear in the restraint list anymore. Peak P is used instead. # # spec: Name of spectrum. # no: Number of peak that remains in restraint-list # id: Internal peak id (unique over all spectra). # # m_spec m_no m_id spec no id NOESY_0.5s_2019 4 717 NOESY_0.3s_2019_D 6 515 NOESY_0.5s_2019 5 718 NOESY_0.5s_2019_D 94 710 NOESY_0.5s_2019 8 720 NOESY_0.3s_2019_D 5 514 NOESY_0.5s_2019 10 721 NOESY_0.5s_2019 11 722 NOESY_0.5s_2019 20 728 NOESY_0.5s_2019 36 743 NOESY_0.5s_2019 25 733 NOESY_0.5s_2019 23 731 NOESY_0.5s_2019 26 734 NOESY_0.5s_2019 31 739 NOESY_0.5s_2019 27 735 NOESY_0.5s_2019 31 739 NOESY_0.5s_2019 29 737 NOESY_0.5s_2019 28 736 NOESY_0.5s_2019 32 740 NOESY_0.5s_2019 23 731 NOESY_0.5s_2019 33 741 NOESY_0.5s_2019 22 730 NOESY_0.5s_2019 37 744 NOESY_0.5s_2019 28 736 NOESY_0.5s_2019 45 750 NOESY_0.5s_2019 44 749 NOESY_0.5s_2019 46 751 NOESY_0.5s_2019 47 752 NOESY_0.5s_2019 49 754 NOESY_0.5s_2019 48 753 NOESY_0.5s_2019 57 758 NOESY_0.5s_2019 59 760 NOESY_0.5s_2019_D 2 652 NOESY_0.5s_2019_D 3 653 NOESY_0.5s_2019_D 8 656 NOESY_0.5s_2019_D 7 655 NOESY_0.5s_2019_D 13 661 NOESY_0.3s_2019_D 113 578 NOESY_0.5s_2019_D 14 662 NOESY_0.3s_2019_D 113 578 NOESY_0.5s_2019_D 16 663 NOESY_0.3s_2019 1412 480 NOESY_0.5s_2019_D 18 665 NOESY_0.3s_2019_D 152 596 NOESY_0.5s_2019_D 26 666 NOESY_0.3s_2019_D 160 597 NOESY_0.5s_2019_D 27 667 NOESY_0.3s_2019_D 160 597 NOESY_0.5s_2019_D 28 668 NOESY_0.3s_2019_D 160 597 NOESY_0.5s_2019_D 33 670 NOESY_0.3s_2019_D 170 603 NOESY_0.5s_2019_D 34 671 NOESY_0.3s_2019_D 172 605 NOESY_0.5s_2019_D 35 672 NOESY_0.3s_2019_D 172 605 NOESY_0.5s_2019_D 38 673 NOESY_0.3s_2019 1351 441 NOESY_0.5s_2019_D 39 674 NOESY_0.3s_2019 1351 441 NOESY_0.5s_2019_D 41 676 NOESY_0.5s_2019_D 44 679 NOESY_0.5s_2019_D 42 677 NOESY_0.3s_2019_D 182 611 NOESY_0.5s_2019_D 43 678 NOESY_0.3s_2019_D 182 611 NOESY_0.5s_2019_D 47 681 NOESY_0.3s_2019_D 189 616 NOESY_0.5s_2019_D 48 682 NOESY_0.3s_2019_D 189 616 NOESY_0.5s_2019_D 51 683 NOESY_0.3s_2019_D 193 618 NOESY_0.5s_2019_D 68 687 NOESY_0.3s_2019_D 209 622 NOESY_0.5s_2019_D 69 688 NOESY_0.3s_2019_D 210 623 NOESY_0.5s_2019_D 70 689 NOESY_0.3s_2019_D 209 622 NOESY_0.5s_2019_D 72 690 NOESY_0.3s_2019_D 214 626 NOESY_0.5s_2019_D 73 691 NOESY_0.3s_2019_D 214 626 NOESY_0.5s_2019_D 90 706 NOESY_0.3s_2019_D 224 632 NOESY_0.5s_2019_D 92 708 NOESY_0.5s_2019_D 93 709 NOESY_0.5s_2019_D 95 711 NOESY_0.5s_2019_D 91 707 NOESY_0.3s_2019_D 17 523 NOESY_0.3s_2019 1257 366 NOESY_0.3s_2019_D 22 528 NOESY_0.3s_2019_D 21 527 NOESY_0.3s_2019_D 27 532 NOESY_0.3s_2019_D 26 531 NOESY_0.3s_2019_D 38 537 NOESY_0.3s_2019_D 39 538 NOESY_0.3s_2019_D 40 539 NOESY_0.3s_2019_D 39 538 NOESY_0.3s_2019_D 65 554 NOESY_0.3s_2019_D 23 529 NOESY_0.3s_2019_D 77 558 NOESY_0.3s_2019_D 78 559 NOESY_0.3s_2019_D 81 560 NOESY_0.3s_2019_D 103 570 NOESY_0.3s_2019_D 82 561 NOESY_0.3s_2019_D 106 573 NOESY_0.3s_2019_D 84 563 NOESY_0.3s_2019_D 102 569 NOESY_0.3s_2019_D 95 567 NOESY_0.3s_2019_D 70 557 NOESY_0.3s_2019_D 101 568 NOESY_0.3s_2019_D 47 544 NOESY_0.3s_2019_D 105 572 NOESY_0.3s_2019_D 83 562 NOESY_0.3s_2019_D 108 575 NOESY_0.3s_2019_D 90 566 NOESY_0.3s_2019_D 139 587 NOESY_0.5s_2019_D 7 655 NOESY_0.3s_2019_D 150 594 NOESY_0.3s_2019 1412 480 NOESY_0.3s_2019_D 161 598 NOESY_0.3s_2019_D 160 597 NOESY_0.3s_2019_D 162 599 NOESY_0.3s_2019_D 160 597 NOESY_0.3s_2019_D 171 604 NOESY_0.3s_2019_D 172 605 NOESY_0.3s_2019_D 176 606 NOESY_0.3s_2019 1351 441 NOESY_0.3s_2019_D 178 607 NOESY_0.3s_2019 1351 441 NOESY_0.3s_2019_D 179 608 NOESY_0.5s_2019_D 40 675 NOESY_0.3s_2019_D 180 609 NOESY_0.5s_2019_D 46 680 NOESY_0.3s_2019_D 181 610 NOESY_0.5s_2019_D 44 679 NOESY_0.3s_2019_D 183 612 NOESY_0.3s_2019_D 182 611 NOESY_0.3s_2019_D 184 613 NOESY_0.5s_2019_D 44 679 NOESY_0.3s_2019_D 187 614 NOESY_0.5s_2019_D 46 680 NOESY_0.3s_2019_D 188 615 NOESY_0.5s_2019_D 46 680 NOESY_0.3s_2019_D 190 617 NOESY_0.3s_2019_D 189 616 NOESY_0.3s_2019_D 203 621 NOESY_0.3s_2019_D 202 620 NOESY_0.3s_2019_D 222 630 NOESY_0.5s_2019_D 77 694 NOESY_0.3s_2019_D 223 631 NOESY_0.5s_2019_D 79 695 NOESY_0.3s_2019_D 225 633 NOESY_0.5s_2019_D 81 697 NOESY_0.3s_2019_D 226 634 NOESY_0.5s_2019_D 82 698 NOESY_0.3s_2019_D 227 635 NOESY_0.5s_2019_D 83 699 NOESY_0.3s_2019_D 228 636 NOESY_0.5s_2019_D 84 700 NOESY_0.3s_2019_D 229 637 NOESY_0.5s_2019_D 85 701 NOESY_0.3s_2019_D 231 639 NOESY_0.5s_2019_D 87 703 NOESY_0.3s_2019_D 233 641 NOESY_0.5s_2019_D 89 705 NOESY_0.3s_2019_D 234 642 NOESY_0.3s_2019_D 224 632 NOESY_0.3s_2019_D 235 643 NOESY_0.5s_2019_D 91 707 NOESY_0.3s_2019_D 236 644 NOESY_0.5s_2019_D 93 709 NOESY_0.3s_2019_D 237 645 NOESY_0.5s_2019_D 94 710 NOESY_0.3s_2019_D 239 647 NOESY_0.5s_2019_D 96 712 NOESY_0.3s_2019_D 240 648 NOESY_0.5s_2019_D 97 713 NOESY_0.3s_2019_D 241 649 NOESY_0.5s_2019_D 98 714 NOESY_0.3s_2019 792 5 NOESY_0.3s_2019 1146 285 NOESY_0.3s_2019 793 6 NOESY_0.3s_2019 1147 286 NOESY_0.3s_2019 796 9 NOESY_0.3s_2019 1145 284 NOESY_0.3s_2019 800 13 NOESY_0.3s_2019_D 3 512 NOESY_0.3s_2019 801 14 NOESY_0.5s_2019_D 86 702 NOESY_0.3s_2019 802 15 NOESY_0.5s_2019_D 85 701 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422 NOESY_0.3s_2019 1393 475 NOESY_0.3s_2019 1344 434 NOESY_0.3s_2019 1398 476 NOESY_0.3s_2019_D 66 555 NOESY_0.3s_2019 1403 477 NOESY_0.3s_2019 1339 429 NOESY_0.3s_2019 1407 478 NOESY_0.3s_2019 1340 430 NOESY_0.3s_2019 1434 487 NOESY_0.3s_2019 940 131 NOESY_0.3s_2019 1436 489 NOESY_0.3s_2019 946 134 NOESY_0.3s_2019 1441 492 NOESY_0.3s_2019 1093 248 NOESY_0.3s_2019 1442 493 NOESY_0.3s_2019 1104 256 NOESY_0.3s_2019 1445 494 NOESY_0.5s_2019 12 723 NOESY_0.3s_2019 1446 495 NOESY_0.5s_2019 11 722 NOESY_0.3s_2019 1448 497 NOESY_0.3s_2019 877 79 NOESY_0.3s_2019 1450 498 NOESY_0.3s_2019_D 9 518 NOESY_0.3s_2019 1451 499 NOESY_0.3s_2019_D 36 535 NOESY_0.3s_2019 1452 500 NOESY_0.3s_2019_D 37 536 NOESY_0.3s_2019 1453 501 NOESY_0.3s_2019 1304 407 NOESY_0.3s_2019 1454 502 NOESY_0.3s_2019 1305 408 NOESY_0.3s_2019 1463 503 NOESY_0.3s_2019_D 55 548 NOESY_0.3s_2019 1470 509 NOESY_0.3s_2019_D 212 625 # Restraints file 4: noe_restraints.ambig # List of ambiguous distance restraints. # # Created by Aria 2.0a, Fri Feb 28 09:43:31 2020 # # Author: # Date: Fri Feb 28 05:40:17 2020 # Project: ARIA_P9R_redo # Run: 12 # Path: /NMR/P9R_redo/run12 # # Restraints used during calculation: 160 # Violated: 1 # # # Abbreviations: # # ref_spec: Spectrum name # ref_no: Reference peak number (as in spectrum) # id: Internal ARIA restraint-id (unique over all spectra) # active: yes(no): restraint has (not) been used in the calculation. A restraint is inactive # either if it was violated in the last iteration or if it has been merged with # another restraint. # d: Restaint distance [A], after calibration. # upper: Upper bound [A] # lower: Lower bound [A] # # Statistical quantities which have been calculated with respect to the structures of # this iteration: # # d_avg: Average distance [A] found in structure ensemble. # l_viol: Average lower-bound violation [A]. # u_viol: Average upper-bound violation [A]. # %_viol: Percentage of structures in which a restraint was violated. # viol: 'yes' if the restraint has been violated. 'no' otherwise. Violated restraints # will not be used in the subsequent iteration. # # a_type: Assignment type. Valid types are: # M (manual): Restraint stems from existing (complete) cross-peak assignment. # S (semi-automatic): Reference cross-peak is only partially assigned. ARIA has # completed the assignment. # A (automatic): Reference cross-peak has not been assigned. ARIA has generated # a list of probable assignments. # # n_c: The number of contributions. (see noe_restraints.assignments for # explicit list of contributions). # # Statistical quantities are calculated with respect to a 'filtered' ensemble of structures # (e.g. n lowest energy structures etc.) See section in project-xml file. # # ref_spec ref_no id active d lower upper d_avg l_viol u_viol %_viol viol a_type n_c NOESY_0.5s_2019 1 715 yes 3.44 1.96 4.92 4.06 0.00 0.07 0.0 no A 2 NOESY_0.5s_2019 3 716 yes 3.86 2.00 5.71 4.82 0.00 0.24 8.6 no A 5 NOESY_0.5s_2019 7 719 yes 3.56 1.98 5.14 3.55 0.00 0.00 0.0 no A 3 NOESY_0.5s_2019 15 725 yes 2.76 1.81 3.71 3.07 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019 16 726 yes 3.28 1.93 4.62 4.21 0.00 0.20 2.9 no A 2 NOESY_0.5s_2019 24 732 yes 3.33 1.94 4.72 3.61 0.00 0.00 0.0 no A 3 NOESY_0.5s_2019 34 742 yes 3.35 1.95 4.76 2.11 0.07 0.00 2.9 no A 2 NOESY_0.5s_2019 36 743 yes 2.19 1.59 2.79 2.31 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019 42 747 yes 2.39 1.67 3.10 2.20 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019 43 748 yes 2.38 1.67 3.08 2.07 0.00 0.00 0.0 no A 3 NOESY_0.5s_2019 50 755 yes 1.75 1.37 2.14 1.85 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019 51 756 yes 1.91 1.46 2.37 1.85 0.00 0.00 0.0 no A 3 NOESY_0.5s_2019 58 759 yes 3.66 1.99 5.33 3.88 0.00 0.00 0.0 no A 5 NOESY_0.5s_2019 59 760 yes 3.05 1.89 4.21 3.74 0.00 0.28 5.7 no A 4 NOESY_0.5s_2019 60 761 yes 3.43 1.96 4.91 4.00 0.00 0.13 8.6 no A 4 NOESY_0.5s_2019_D 4 654 yes 1.94 1.47 2.41 2.31 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019_D 40 675 yes 2.29 1.64 2.95 2.20 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019_D 81 697 yes 3.04 1.89 4.20 3.91 0.00 0.02 0.0 no A 2 NOESY_0.5s_2019_D 82 698 yes 2.78 1.81 3.74 3.80 0.00 0.06 0.0 no A 2 NOESY_0.5s_2019_D 83 699 yes 2.34 1.66 3.03 2.10 0.00 0.00 0.0 no A 4 NOESY_0.5s_2019_D 84 700 yes 2.22 1.60 2.83 1.94 0.00 0.00 0.0 no A 6 NOESY_0.5s_2019_D 89 705 yes 3.51 1.97 5.05 4.12 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019_D 91 707 yes 3.51 1.97 5.06 3.97 0.00 0.77 11.4 no A 2 NOESY_0.5s_2019_D 94 710 yes 3.24 1.93 4.54 2.19 0.15 0.00 8.6 no A 3 NOESY_0.5s_2019_D 96 712 yes 3.62 1.98 5.26 4.91 0.00 0.71 45.7 no A 2 NOESY_0.5s_2019_D 97 713 yes 3.65 1.98 5.31 3.58 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019_D 98 714 yes 2.90 1.85 3.95 2.88 0.03 0.03 0.0 no A 2 NOESY_0.3s_2019_D 6 515 yes 3.76 1.99 5.53 4.33 0.00 0.36 14.3 no A 4 NOESY_0.3s_2019_D 7 516 yes 3.18 1.92 4.45 2.45 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019_D 8 517 yes 2.65 1.77 3.53 2.30 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 9 518 yes 2.55 1.74 3.37 2.33 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 11 520 yes 3.01 1.88 4.15 3.15 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 13 522 yes 2.81 1.82 3.80 3.10 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 23 529 yes 2.75 1.80 3.70 2.61 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 25 530 yes 2.20 1.60 2.81 2.17 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 26 531 yes 2.18 1.59 2.78 1.95 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 29 533 yes 2.57 1.74 3.39 2.66 0.00 0.04 0.0 no A 2 NOESY_0.3s_2019_D 30 534 yes 3.03 1.88 4.18 2.71 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 39 538 yes 2.39 1.68 3.10 2.24 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019_D 41 540 yes 2.13 1.56 2.70 2.30 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 48 545 yes 2.44 1.69 3.18 2.17 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019_D 55 548 yes 3.31 1.94 4.68 2.44 0.05 0.00 2.9 no A 4 NOESY_0.3s_2019_D 56 549 yes 3.44 1.96 4.91 2.99 0.00 0.00 0.0 no A 5 NOESY_0.3s_2019_D 57 550 yes 3.59 1.98 5.20 3.68 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 63 552 yes 3.10 1.90 4.29 2.17 0.00 0.00 0.0 no A 5 NOESY_0.3s_2019_D 64 553 yes 3.76 1.99 5.52 3.83 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 69 556 yes 3.48 1.97 5.00 3.79 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019_D 70 557 yes 3.84 2.00 5.69 4.14 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 78 559 yes 3.55 1.98 5.13 3.92 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 83 562 yes 3.75 1.99 5.51 3.93 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 89 565 yes 3.37 1.95 4.80 3.40 0.07 0.00 0.0 no A 5 NOESY_0.3s_2019_D 90 566 yes 3.39 1.95 4.82 3.64 0.07 0.00 0.0 no A 3 NOESY_0.3s_2019_D 104 571 yes 4.10 2.00 6.21 3.63 0.00 0.00 0.0 no A 4 NOESY_0.3s_2019_D 107 574 yes 4.05 2.00 6.10 4.81 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019_D 109 576 yes 3.33 1.94 4.72 3.94 0.06 0.00 0.0 no A 2 NOESY_0.3s_2019_D 133 582 yes 3.26 1.93 4.59 3.65 0.00 0.14 2.9 no A 6 NOESY_0.3s_2019_D 134 583 yes 3.52 1.97 5.07 3.73 0.00 0.00 0.0 no A 5 NOESY_0.3s_2019_D 135 584 yes 3.48 1.97 4.99 4.04 0.00 0.00 0.0 no A 4 NOESY_0.3s_2019_D 136 585 yes 3.50 1.97 5.03 3.58 0.00 0.00 0.0 no A 6 NOESY_0.3s_2019_D 145 593 yes 3.18 1.92 4.44 4.08 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 182 611 yes 2.09 1.55 2.64 2.18 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 209 622 yes 1.89 1.44 2.34 2.04 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019_D 210 623 yes 1.95 1.47 2.42 1.91 0.00 0.00 0.0 no A 5 NOESY_0.3s_2019_D 211 624 yes 1.94 1.47 2.41 1.66 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 224 632 yes 3.09 1.90 4.29 4.00 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 230 638 yes 2.36 1.66 3.06 2.13 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019_D 238 646 yes 4.08 2.00 6.15 3.50 0.00 0.00 0.0 no A 4 NOESY_0.3s_2019 788 1 yes 2.89 1.85 3.93 2.53 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 795 8 yes 3.58 1.98 5.19 4.10 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 809 22 yes 2.05 1.52 2.58 2.21 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 835 47 yes 2.75 1.80 3.69 3.20 0.00 0.01 0.0 no M 2 NOESY_0.3s_2019 838 50 yes 2.47 1.71 3.24 2.16 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 850 57 yes 2.85 1.83 3.86 3.07 0.00 0.14 34.3 no M 2 NOESY_0.3s_2019 863 65 yes 2.38 1.67 3.09 2.46 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 864 66 yes 2.83 1.83 3.83 3.06 0.00 0.07 2.9 no M 2 NOESY_0.3s_2019 868 70 yes 2.40 1.68 3.12 2.62 0.00 0.13 8.6 no M 2 NOESY_0.3s_2019 884 86 yes 4.14 2.00 6.29 5.78 0.00 1.48 28.6 no M 2 NOESY_0.3s_2019 895 95 yes 3.74 1.99 5.50 3.59 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 898 98 yes 3.75 1.99 5.51 4.11 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 905 103 yes 3.09 1.90 4.28 3.17 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 906 104 yes 2.28 1.63 2.94 2.29 0.00 0.00 0.0 no M 3 NOESY_0.3s_2019 907 105 yes 2.51 1.72 3.30 2.30 0.00 0.00 0.0 no M 3 NOESY_0.3s_2019 908 106 yes 3.17 1.91 4.43 3.57 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 909 107 yes 2.59 1.75 3.44 2.84 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 912 110 yes 2.40 1.68 3.13 2.57 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 930 124 yes 2.12 1.56 2.69 2.37 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 932 126 yes 2.64 1.77 3.51 2.41 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 937 129 yes 2.35 1.66 3.05 2.38 0.00 0.00 0.0 no M 3 NOESY_0.3s_2019 994 167 yes 3.63 1.98 5.29 3.37 0.18 0.00 2.9 no M 2 NOESY_0.3s_2019 995 168 yes 2.95 1.86 4.03 2.57 0.24 0.00 2.9 no M 2 NOESY_0.3s_2019 996 169 yes 3.28 1.94 4.63 3.43 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1014 185 yes 2.70 1.79 3.60 1.96 0.00 0.00 0.0 no A 7 NOESY_0.3s_2019 1015 186 yes 2.87 1.84 3.90 2.48 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1016 187 yes 2.89 1.85 3.94 2.48 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1018 188 yes 3.76 1.99 5.53 4.49 0.00 0.91 20.0 no M 2 NOESY_0.3s_2019 1019 189 yes 3.21 1.92 4.50 2.51 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1025 195 yes 3.54 1.97 5.10 3.53 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1026 196 yes 3.71 1.99 5.43 3.09 0.00 0.00 0.0 no M 3 NOESY_0.3s_2019 1038 204 yes 3.05 1.89 4.22 2.84 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1039 205 yes 2.34 1.66 3.03 2.33 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1041 207 yes 2.63 1.77 3.50 2.17 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019 1068 224 yes 2.59 1.75 3.42 2.38 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1071 227 yes 2.33 1.65 3.00 2.60 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1088 244 yes 2.09 1.54 2.63 2.28 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1104 256 yes 2.81 1.82 3.81 2.56 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1108 260 yes 2.70 1.79 3.61 2.39 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1138 279 yes 2.60 1.76 3.45 2.05 0.00 0.00 0.0 no M 3 NOESY_0.3s_2019 1144 283 yes 3.92 2.00 5.84 4.14 0.00 0.00 0.0 no M 4 NOESY_0.3s_2019 1145 284 yes 3.31 1.94 4.69 3.93 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1146 285 yes 2.41 1.69 3.14 2.28 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1147 286 yes 2.43 1.69 3.17 2.47 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1171 299 yes 2.42 1.69 3.15 2.20 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1173 301 yes 2.67 1.78 3.56 2.28 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1174 302 yes 2.47 1.71 3.23 2.33 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1175 303 yes 2.53 1.73 3.33 2.04 0.00 0.00 0.0 no M 4 NOESY_0.3s_2019 1176 304 yes 2.63 1.77 3.50 2.04 0.00 0.00 0.0 no M 4 NOESY_0.3s_2019 1181 309 yes 3.18 1.92 4.44 2.07 0.03 0.00 0.0 no A 6 NOESY_0.3s_2019 1182 310 yes 3.16 1.91 4.41 2.64 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1184 312 yes 3.40 1.95 4.84 2.84 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1187 314 yes 3.17 1.91 4.43 3.48 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1199 323 yes 3.66 1.99 5.34 4.65 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1233 345 yes 3.22 1.92 4.51 2.28 0.09 0.00 5.7 no A 4 NOESY_0.3s_2019 1238 350 yes 3.34 1.95 4.74 3.18 0.00 0.00 0.0 no M 3 NOESY_0.3s_2019 1267 372 yes 2.59 1.75 3.43 2.30 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019 1272 377 yes 3.15 1.91 4.40 2.52 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019 1280 385 yes 3.90 2.00 5.80 3.77 0.00 0.00 0.0 no M 4 NOESY_0.3s_2019 1295 399 yes 2.70 1.79 3.61 2.20 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1296 400 yes 2.67 1.78 3.55 2.23 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1303 406 yes 2.35 1.66 3.05 2.22 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1309 410 yes 4.24 1.99 6.48 5.10 0.00 1.07 14.3 no M 2 NOESY_0.3s_2019 1310 411 yes 2.95 1.86 4.04 1.97 0.02 0.00 0.0 no A 8 NOESY_0.3s_2019 1311 412 yes 3.13 1.90 4.35 1.97 0.04 0.00 2.9 no A 5 NOESY_0.3s_2019 1312 413 yes 3.07 1.89 4.24 2.74 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1313 414 yes 2.74 1.80 3.68 1.81 0.04 0.00 2.9 no A 6 NOESY_0.3s_2019 1314 415 yes 2.90 1.85 3.95 2.29 0.00 0.00 0.0 no M 3 NOESY_0.3s_2019 1319 416 yes 2.88 1.84 3.91 2.31 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1320 417 yes 2.41 1.68 3.14 1.69 0.01 0.00 0.0 no A 9 NOESY_0.3s_2019 1321 418 yes 2.55 1.74 3.36 2.28 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1324 419 yes 2.07 1.54 2.61 1.90 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1336 426 yes 3.27 1.93 4.60 2.79 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1341 431 yes 2.70 1.79 3.61 2.13 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1351 441 yes 1.97 1.48 2.45 2.30 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1352 442 yes 2.20 1.60 2.81 2.30 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1359 449 yes 1.90 1.45 2.35 2.13 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019 1360 450 yes 1.99 1.49 2.48 1.97 0.00 0.00 0.0 no A 4 NOESY_0.3s_2019 1361 451 yes 2.02 1.51 2.54 1.92 0.00 0.00 0.0 no A 5 NOESY_0.3s_2019 1362 452 yes 1.89 1.44 2.34 2.07 0.00 0.00 0.0 no M 4 NOESY_0.3s_2019 1365 455 yes 1.72 1.35 2.09 1.84 0.00 0.00 0.0 no A 6 NOESY_0.3s_2019 1366 456 yes 1.76 1.37 2.14 1.85 0.00 0.00 0.0 no A 6 NOESY_0.3s_2019 1367 457 yes 1.54 1.25 1.84 1.46 0.00 0.00 0.0 no A 3 NOESY_0.3s_2019 1369 459 yes 1.65 1.31 1.99 1.55 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019 1370 460 yes 1.78 1.39 2.18 2.31 0.00 0.15 80.0 yes M 2 NOESY_0.3s_2019 1372 462 yes 2.03 1.52 2.55 1.57 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1376 466 yes 2.38 1.67 3.09 1.89 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1409 479 yes 2.72 1.79 3.64 2.03 0.00 0.00 0.0 no M 4 NOESY_0.3s_2019 1412 480 yes 3.07 1.89 4.26 4.05 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1429 486 yes 3.32 1.94 4.70 2.36 0.00 0.00 0.0 no M 2 NOESY_0.3s_2019 1437 490 yes 3.13 1.91 4.35 2.05 0.00 0.00 0.0 no A 5 NOESY_0.3s_2019 1466 506 yes 3.74 1.99 5.49 2.20 0.00 0.00 0.0 no A 2 NOESY_0.3s_2019 1468 507 yes 3.18 1.92 4.45 2.47 0.00 0.00 0.0 no A 2 NOESY_0.5s_2019 13 724 no 2.68 1.78 3.57 4.24 0.00 0.73 97.1 yes A 2 NOESY_0.5s_2019 47 752 no 2.73 1.80 3.66 4.18 0.00 0.52 97.1 yes A 2 NOESY_0.5s_2019 48 753 no 2.63 1.76 3.49 9.85 0.00 6.36 100.0 yes A 2 NOESY_0.5s_2019 52 757 no 2.32 1.65 2.99 15.80 0.00 12.82 100.0 yes A 2 NOESY_0.5s_2019_D 7 655 no 2.93 1.86 4.00 6.23 0.00 2.23 100.0 yes A 2 NOESY_0.5s_2019_D 17 664 no 3.10 1.90 4.30 12.09 0.00 7.79 100.0 yes A 2 NOESY_0.5s_2019_D 32 669 no 2.13 1.56 2.70 12.83 0.00 10.14 100.0 yes A 2 NOESY_0.5s_2019_D 60 686 no 2.94 1.86 4.02 4.92 0.00 0.94 91.4 yes A 2 NOESY_0.5s_2019_D 76 693 no 3.60 1.98 5.22 9.05 0.00 3.82 100.0 yes A 2 NOESY_0.5s_2019_D 80 696 no 2.91 1.85 3.96 4.00 0.00 0.17 62.9 yes A 2 NOESY_0.3s_2019_D 115 580 no 3.28 1.94 4.63 6.11 0.00 1.58 97.1 yes A 2 NOESY_0.3s_2019_D 151 595 no 3.30 1.94 4.66 16.67 0.00 12.01 100.0 yes A 2 NOESY_0.3s_2019_D 152 596 no 2.56 1.74 3.38 12.09 0.00 8.71 100.0 yes A 2 NOESY_0.3s_2019_D 167 600 no 2.18 1.59 2.78 4.89 0.00 2.11 100.0 yes A 2 NOESY_0.3s_2019_D 168 601 no 2.10 1.55 2.65 4.95 0.00 2.31 100.0 yes A 2 NOESY_0.3s_2019_D 169 602 no 2.11 1.55 2.67 4.94 0.00 2.27 100.0 yes A 2 NOESY_0.3s_2019_D 170 603 no 2.35 1.66 3.05 7.87 0.00 5.14 94.3 yes A 5 NOESY_0.3s_2019_D 215 627 no 2.83 1.83 3.83 12.03 0.00 8.20 100.0 yes A 2 NOESY_0.3s_2019_D 216 628 no 3.09 1.90 4.29 7.91 0.00 3.62 100.0 yes A 3 NOESY_0.3s_2019_D 221 629 no 3.35 1.95 4.76 7.96 0.00 3.20 100.0 yes A 3 NOESY_0.3s_2019 1005 177 no 1.45 1.19 1.72 1.94 0.00 0.23 100.0 yes M 2 NOESY_0.3s_2019 1011 182 no 1.38 1.14 1.62 1.96 0.00 0.34 100.0 yes M 2 NOESY_0.3s_2019 1074 230 no 2.03 1.52 2.55 3.06 0.00 0.51 100.0 yes M 2 NOESY_0.3s_2019 1185 313 no 3.11 1.90 4.32 20.90 0.00 16.58 100.0 yes M 2 NOESY_0.3s_2019 1447 496 no 3.11 1.90 4.32 8.85 0.00 4.52 100.0 yes M 2 # Restraints file 5: noe_restraints.violations # # Restraint list sorted by upper-bound violations. # # Created by Aria 2.0a, Fri Feb 28 09:43:31 2020 # # Author: # Date: Fri Feb 28 05:40:17 2020 # Project: ARIA_P9R_redo # Run: 12 # Path: /NMR/P9R_redo/run12 # # Abbreviations: # # ref_spec: Spectrum name # ref_no: Reference peak number (as in spectrum) # id: Internal ARIA restraint-id (unique over all spectra) # active: yes(no): restraint has (not) been used in the calculation. A restraint is inactive # either if it was violated in the last iteration or if it has been merged with # another restraint. # d: Restaint distance [A], after calibration. # upper: Upper bound [A] # lower: Lower bound [A] # # Statistical quantities which have been calculated with respect to the structures of # this iteration: # # d_avg: Average distance [A] found in structure ensemble. # l_viol: Average lower-bound violation [A]. # u_viol: Average upper-bound violation [A]. # %_viol: Percentage of structures in which a restraint was violated. # viol: 'yes' if the restraint has been violated. 'no' otherwise. Violated restraints # will not be used in the subsequent iteration. # # a_type: Assignment type. Valid types are: # M (manual): Restraint stems from existing (complete) cross-peak assignment. # S (semi-automatic): Reference cross-peak is only partially assigned. ARIA has # completed the assignment. # A (automatic): Reference cross-peak has not been assigned. ARIA has generated # a list of probable assignments. # # n_c: For ambiguous restraints, n_c denotes the number of contributions # (see noe_restraints.assignments for explicit list of contributions). # For unambiguous restraints, n_c denotes the sequence separation, s, # of both contributions: # I: s == 0 (intra-residual) # Q: s == 1 (sequential) # S: 2 <= s <= 3 (short) # M: 4 <= s <= 5 (medium) # L: s > 5 (long) # # All statistical quantities are calculated with respect to a 'filtered' ensemble of structures # (e.g. n-lowest energy structures etc). See also section in project-xml file. # # ref_spec ref_no id active d lower upper d_avg l_viol u_viol %_viol viol a_type n_c NOESY_0.3s_2019 1101 255 yes 2.60 1.75 3.44 3.33 0.00 0.29 57.1 yes M I NOESY_0.3s_2019_D 4 513 yes 2.59 1.75 3.43 3.37 0.00 0.27 68.6 yes A I NOESY_0.3s_2019 946 134 yes 3.40 1.95 4.84 4.98 0.00 0.22 54.3 yes M Q NOESY_0.3s_2019 1370 460 yes 1.78 1.39 2.18 2.31 0.00 0.15 80.0 yes M 2 NOESY_0.3s_2019 1008 179 yes 1.87 1.43 2.30 2.44 0.00 0.13 100.0 yes M I NOESY_0.3s_2019 1185 313 no 3.11 1.90 4.32 20.90 0.00 16.58 100.0 yes M 2 NOESY_0.3s_2019_D 193 618 no 2.83 1.83 3.83 16.83 0.00 13.00 100.0 yes A L NOESY_0.5s_2019 52 757 no 2.32 1.65 2.99 15.80 0.00 12.82 100.0 yes A 2 NOESY_0.3s_2019_D 212 625 no 2.80 1.82 3.79 15.99 0.00 12.20 100.0 yes A L NOESY_0.3s_2019_D 151 595 no 3.30 1.94 4.66 16.67 0.00 12.01 100.0 yes A 2 NOESY_0.5s_2019_D 32 669 no 2.13 1.56 2.70 12.83 0.00 10.14 100.0 yes A 2 NOESY_0.3s_2019_D 152 596 no 2.56 1.74 3.38 12.09 0.00 8.71 100.0 yes A 2 NOESY_0.5s_2019 38 745 no 2.74 1.80 3.68 12.10 0.00 8.42 100.0 yes A L NOESY_0.3s_2019_D 140 588 no 2.77 1.81 3.74 12.09 0.00 8.35 100.0 yes A M NOESY_0.5s_2019 40 746 no 2.76 1.81 3.71 11.99 0.00 8.28 100.0 yes A L NOESY_0.3s_2019_D 215 627 no 2.83 1.83 3.83 12.03 0.00 8.20 100.0 yes A 2 NOESY_0.5s_2019_D 17 664 no 3.10 1.90 4.30 12.09 0.00 7.79 100.0 yes A 2 NOESY_0.5s_2019 48 753 no 2.63 1.76 3.49 9.85 0.00 6.36 100.0 yes A 2 NOESY_0.3s_2019_D 198 619 no 2.58 1.75 3.40 9.27 0.00 5.86 100.0 yes A S NOESY_0.5s_2019_D 54 684 no 2.76 1.81 3.71 9.27 0.00 5.56 100.0 yes A S NOESY_0.3s_2019_D 170 603 no 2.35 1.66 3.05 7.87 0.00 5.14 94.3 yes A 5 NOESY_0.3s_2019 1447 496 no 3.11 1.90 4.32 8.85 0.00 4.52 100.0 yes M 2 NOESY_0.5s_2019_D 76 693 no 3.60 1.98 5.22 9.05 0.00 3.82 100.0 yes A 2 NOESY_0.3s_2019_D 216 628 no 3.09 1.90 4.29 7.91 0.00 3.62 100.0 yes A 3 NOESY_0.3s_2019 821 34 no 2.53 1.73 3.32 6.65 0.00 3.43 97.1 yes M Q NOESY_0.5s_2019_D 9 657 no 2.85 1.84 3.87 7.07 0.00 3.20 100.0 yes A S NOESY_0.3s_2019_D 221 629 no 3.35 1.95 4.76 7.96 0.00 3.20 100.0 yes A 3 NOESY_0.5s_2019_D 74 692 no 2.86 1.84 3.88 6.97 0.00 3.08 100.0 yes A S NOESY_0.3s_2019_D 144 592 no 3.19 1.92 4.46 7.00 0.00 2.54 100.0 yes A S NOESY_0.5s_2019_D 12 660 no 3.24 1.93 4.55 7.01 0.00 2.46 100.0 yes A S NOESY_0.3s_2019_D 168 601 no 2.10 1.55 2.65 4.95 0.00 2.31 100.0 yes A 2 NOESY_0.3s_2019_D 169 602 no 2.11 1.55 2.67 4.94 0.00 2.27 100.0 yes A 2 NOESY_0.3s_2019_D 202 620 no 2.79 1.82 3.76 6.01 0.00 2.25 100.0 yes A Q NOESY_0.5s_2019_D 7 655 no 2.93 1.86 4.00 6.23 0.00 2.23 100.0 yes A 2 NOESY_0.5s_2019_D 10 658 no 3.31 1.94 4.68 6.88 0.00 2.20 100.0 yes A S NOESY_0.3s_2019_D 141 589 no 3.31 1.94 4.68 6.87 0.00 2.19 100.0 yes A S NOESY_0.5s_2019_D 11 659 no 3.30 1.94 4.67 6.85 0.00 2.18 100.0 yes A S NOESY_0.3s_2019_D 167 600 no 2.18 1.59 2.78 4.89 0.00 2.11 100.0 yes A 2 NOESY_0.5s_2019_D 59 685 no 3.01 1.88 4.13 6.01 0.00 1.87 100.0 yes A Q NOESY_0.3s_2019_D 115 580 no 3.28 1.94 4.63 6.11 0.00 1.58 97.1 yes A 2 NOESY_0.3s_2019_D 143 591 no 3.73 1.99 5.48 6.85 0.00 1.37 100.0 yes A S NOESY_0.3s_2019 1277 382 no 2.86 1.84 3.88 5.24 0.00 1.35 100.0 yes M Q NOESY_0.3s_2019_D 142 590 no 3.79 1.99 5.58 6.88 0.00 1.30 100.0 yes A S NOESY_0.3s_2019 1007 178 no 2.00 1.50 2.50 3.80 0.00 1.29 100.0 yes M I NOESY_0.3s_2019_D 114 579 no 3.67 1.99 5.35 6.38 0.00 1.03 100.0 yes M S NOESY_0.3s_2019 1085 241 no 1.95 1.48 2.43 3.38 0.00 0.95 100.0 yes M Q NOESY_0.3s_2019 798 11 no 2.01 1.50 2.51 3.46 0.00 0.95 100.0 yes M Q NOESY_0.5s_2019_D 60 686 no 2.94 1.86 4.02 4.92 0.00 0.94 91.4 yes A 2 NOESY_0.3s_2019 826 39 no 2.03 1.52 2.55 3.47 0.00 0.92 100.0 yes M Q NOESY_0.3s_2019 1086 242 no 2.08 1.54 2.62 3.51 0.00 0.89 100.0 yes M Q NOESY_0.3s_2019 828 41 no 2.06 1.53 2.59 3.41 0.00 0.83 100.0 yes M Q NOESY_0.3s_2019 817 30 no 2.07 1.53 2.60 3.42 0.00 0.81 100.0 yes M Q NOESY_0.3s_2019 805 18 no 2.15 1.57 2.72 3.47 0.00 0.74 100.0 yes M Q NOESY_0.5s_2019 13 724 no 2.68 1.78 3.57 4.24 0.00 0.73 97.1 yes A 2 NOESY_0.3s_2019 807 20 no 2.12 1.56 2.69 3.42 0.00 0.73 100.0 yes M Q NOESY_0.3s_2019 794 7 no 2.15 1.57 2.73 3.43 0.00 0.70 100.0 yes M Q NOESY_0.3s_2019 806 19 no 2.06 1.53 2.60 3.27 0.00 0.67 100.0 yes M Q NOESY_0.3s_2019 789 2 no 2.13 1.56 2.69 3.36 0.00 0.66 100.0 yes M Q NOESY_0.3s_2019 1426 484 no 3.29 1.94 4.64 5.29 0.00 0.65 100.0 yes M S NOESY_0.3s_2019 799 12 no 2.19 1.59 2.79 3.42 0.00 0.63 100.0 yes M Q NOESY_0.3s_2019 827 40 no 2.21 1.60 2.82 3.36 0.00 0.54 100.0 yes M Q NOESY_0.5s_2019 47 752 no 2.73 1.80 3.66 4.18 0.00 0.52 97.1 yes A 2 NOESY_0.3s_2019 1074 230 no 2.03 1.52 2.55 3.06 0.00 0.51 100.0 yes M 2 NOESY_0.3s_2019 791 4 no 2.30 1.64 2.96 3.33 0.00 0.37 100.0 yes M Q NOESY_0.3s_2019 823 36 no 2.04 1.52 2.56 2.92 0.00 0.36 100.0 yes M I NOESY_0.3s_2019 1003 175 no 1.54 1.25 1.84 2.18 0.00 0.34 100.0 yes M I NOESY_0.3s_2019 1011 182 no 1.38 1.14 1.62 1.96 0.00 0.34 100.0 yes M 2 NOESY_0.3s_2019 829 42 no 2.42 1.69 3.15 3.48 0.00 0.33 100.0 yes M Q NOESY_0.3s_2019 1005 177 no 1.45 1.19 1.72 1.94 0.00 0.23 100.0 yes M 2 NOESY_0.3s_2019_D 110 577 no 3.12 1.90 4.33 4.55 0.00 0.22 100.0 yes A Q NOESY_0.5s_2019_D 80 696 no 2.91 1.85 3.96 4.00 0.00 0.17 62.9 yes A 2 NOESY_0.5s_2019_D 88 704 no 2.71 1.79 3.62 3.76 0.00 0.15 82.9 yes A I # Restraints file 6: noe_restraints.rms # Active restraints RMS violation all restraints 0.157 ambiguous restraints 0.188 unambiguous restraints 0.129 # RMS violation per residue 1 0.011 2 0.000 3 0.000 4 0.000 5 0.000 6 0.098 7 0.175 8 0.014 9 0.041 10 0.064 11 0.030 12 0.010 13 0.326 14 0.200 15 0.061 16 0.039 17 0.101 18 0.057 19 0.117 20 0.044 21 0.378 22 0.469 23 0.325 24 0.290 25 0.204 26 0.106 27 0.071 28 0.178 29 0.000 30 0.171 # RMS violation 2D map 4 A - 3 A 0.000 3 A - 3 A 0.000 3 A - 2 A 0.000 13 A - 10 A 0.085 13 A - 13 A 0.311 14 A - 13 A 0.473 13 A - 12 A 0.020 15 A - 13 A 0.000 13 A - 11 A 0.340 21 A - 20 A 0.000 21 A - 21 A 0.121 21 A - 19 A 0.202 22 A - 21 A 0.749 15 A - 14 A 0.019 15 A - 15 A 0.058 16 A - 15 A 0.087 15 A - 13 A 0.000 17 A - 15 A 0.078 30 A - 30 A 0.190 30 A - 29 A 0.000 24 A - 23 A 0.188 23 A - 20 A 0.260 25 A - 23 A 0.000 23 A - 23 A 0.109 23 A - 22 A 0.793 24 A - 22 A 0.412 22 A - 20 A 0.000 22 A - 22 A 0.237 23 A - 22 A 0.793 22 A - 21 A 0.749 16 A - 15 A 0.087 16 A - 16 A 0.000 17 A - 16 A 0.039 23 A - 20 A 0.260 20 A - 20 A 0.053 22 A - 20 A 0.000 20 A - 19 A 0.000 21 A - 20 A 0.000 14 A - 14 A 0.036 15 A - 14 A 0.019 14 A - 13 A 0.473 17 A - 14 A 0.257 6 A - 6 A 0.032 6 A - 5 A 0.000 7 A - 6 A 0.221 20 A - 19 A 0.000 19 A - 19 A 0.195 19 A - 18 A 0.000 21 A - 19 A 0.202 28 A - 24 A 0.633 28 A - 28 A 0.117 28 A - 27 A 0.109 29 A - 28 A 0.000 12 A - 11 A 0.000 11 A - 10 A 0.029 13 A - 11 A 0.340 11 A - 11 A 0.000 17 A - 14 A 0.257 17 A - 17 A 0.033 17 A - 15 A 0.078 17 A - 16 A 0.039 18 A - 17 A 0.164 8 A - 7 A 0.000 9 A - 7 A 0.000 7 A - 6 A 0.221 10 A - 7 A 0.325 7 A - 7 A 0.000 9 A - 8 A 0.034 9 A - 9 A 0.122 10 A - 9 A 0.000 9 A - 7 A 0.000 10 A - 9 A 0.000 10 A - 7 A 0.325 10 A - 10 A 0.000 13 A - 10 A 0.085 12 A - 10 A 0.000 11 A - 10 A 0.029 5 A - 4 A 0.000 6 A - 5 A 0.000 5 A - 5 A 0.000 2 A - 1 A 0.000 3 A - 2 A 0.000 2 A - 2 A 0.000 1 A - 1 A 0.014 2 A - 1 A 0.000 12 A - 12 A 0.000 12 A - 11 A 0.000 13 A - 12 A 0.020 12 A - 10 A 0.000 26 A - 25 A 0.232 27 A - 26 A 0.010 26 A - 26 A 0.036 25 A - 24 A 0.348 28 A - 24 A 0.633 24 A - 23 A 0.188 24 A - 24 A 0.000 24 A - 22 A 0.412 8 A - 8 A 0.000 9 A - 8 A 0.034 8 A - 7 A 0.000 25 A - 24 A 0.348 25 A - 25 A 0.099 25 A - 23 A 0.000 26 A - 25 A 0.232 29 A - 28 A 0.000 30 A - 29 A 0.000 29 A - 29 A 0.000 4 A - 4 A 0.000 4 A - 3 A 0.000 5 A - 4 A 0.000 28 A - 27 A 0.109 27 A - 27 A 0.000 27 A - 26 A 0.010 19 A - 18 A 0.000 18 A - 18 A 0.000 18 A - 17 A 0.164
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