NMR Restraints Grid
| |
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 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 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
NOESY_0.3s_2019 803 16 NOESY_0.3s_2019_D 2 511
NOESY_0.3s_2019 808 21 NOESY_0.3s_2019 1086 242
NOESY_0.3s_2019 816 29 NOESY_0.3s_2019 1067 223
NOESY_0.3s_2019 820 33 NOESY_0.5s_2019_D 87 703
NOESY_0.3s_2019 822 35 NOESY_0.3s_2019_D 4 513
NOESY_0.3s_2019 825 38 NOESY_0.3s_2019 1085 241
NOESY_0.3s_2019 830 43 NOESY_0.3s_2019 1069 225
NOESY_0.3s_2019 831 44 NOESY_0.3s_2019 978 156
NOESY_0.3s_2019 832 45 NOESY_0.3s_2019 977 155
NOESY_0.3s_2019 843 53 NOESY_0.3s_2019 1243 355
NOESY_0.3s_2019 847 55 NOESY_0.3s_2019 1242 354
NOESY_0.3s_2019 862 64 NOESY_0.3s_2019 1235 347
NOESY_0.3s_2019 880 82 NOESY_0.3s_2019 1203 326
NOESY_0.3s_2019 885 87 NOESY_0.3s_2019 1199 323
NOESY_0.3s_2019 886 88 NOESY_0.3s_2019 1425 483
NOESY_0.3s_2019 896 96 NOESY_0.3s_2019 1187 314
NOESY_0.3s_2019 911 109 NOESY_0.3s_2019 1095 250
NOESY_0.3s_2019 914 112 NOESY_0.3s_2019 1099 253
NOESY_0.3s_2019 920 117 NOESY_0.5s_2019_D 77 694
NOESY_0.3s_2019 921 118 NOESY_0.5s_2019_D 79 695
NOESY_0.3s_2019 923 120 NOESY_0.3s_2019 1113 263
NOESY_0.3s_2019 931 125 NOESY_0.3s_2019 1088 244
NOESY_0.3s_2019 934 127 NOESY_0.3s_2019 1076 232
NOESY_0.3s_2019 947 135 NOESY_0.3s_2019 1435 488
NOESY_0.3s_2019 948 136 NOESY_0.3s_2019 1094 249
NOESY_0.3s_2019 951 137 NOESY_0.3s_2019_D 242 650
NOESY_0.3s_2019 953 138 NOESY_0.3s_2019 995 168
NOESY_0.3s_2019 956 141 NOESY_0.3s_2019 994 167
NOESY_0.3s_2019 957 142 NOESY_0.5s_2019 22 730
NOESY_0.3s_2019 958 143 NOESY_0.5s_2019 23 731
NOESY_0.3s_2019 961 146 NOESY_0.5s_2019 21 729
NOESY_0.3s_2019 964 147 NOESY_0.5s_2019 31 739
NOESY_0.3s_2019 966 148 NOESY_0.5s_2019 28 736
NOESY_0.3s_2019 969 149 NOESY_0.5s_2019 31 739
NOESY_0.3s_2019 970 150 NOESY_0.5s_2019 23 731
NOESY_0.3s_2019 971 151 NOESY_0.5s_2019 22 730
NOESY_0.3s_2019 972 152 NOESY_0.3s_2019 960 145
NOESY_0.3s_2019 973 153 NOESY_0.5s_2019 21 729
NOESY_0.3s_2019 980 158 NOESY_0.3s_2019 979 157
NOESY_0.3s_2019 985 160 NOESY_0.3s_2019 984 159
NOESY_0.3s_2019 986 161 NOESY_0.5s_2019 44 749
NOESY_0.3s_2019 987 162 NOESY_0.3s_2019 997 170
NOESY_0.3s_2019 988 163 NOESY_0.3s_2019 998 171
NOESY_0.3s_2019 989 164 NOESY_0.3s_2019 999 172
NOESY_0.3s_2019 1001 173 NOESY_0.3s_2019 991 165
NOESY_0.3s_2019 1002 174 NOESY_0.3s_2019 992 166
NOESY_0.3s_2019 1009 180 NOESY_0.3s_2019 1008 179
NOESY_0.3s_2019 1010 181 NOESY_0.3s_2019 1011 182
NOESY_0.3s_2019 1012 183 NOESY_0.3s_2019_D 232 640
NOESY_0.3s_2019 1020 190 NOESY_0.5s_2019_D 93 709
NOESY_0.3s_2019 1024 194 NOESY_0.3s_2019_D 25 530
NOESY_0.3s_2019 1029 198 NOESY_0.3s_2019 1287 392
NOESY_0.3s_2019 1032 200 NOESY_0.3s_2019 1286 391
NOESY_0.3s_2019 1033 201 NOESY_0.3s_2019_D 29 533
NOESY_0.3s_2019 1040 206 NOESY_0.3s_2019 1270 375
NOESY_0.3s_2019 1043 209 NOESY_0.3s_2019_D 9 518
NOESY_0.3s_2019 1045 210 NOESY_0.3s_2019 1257 366
NOESY_0.3s_2019 1046 211 NOESY_0.3s_2019 1294 398
NOESY_0.3s_2019 1051 212 NOESY_0.3s_2019 1295 399
NOESY_0.3s_2019 1052 213 NOESY_0.3s_2019 1296 400
NOESY_0.3s_2019 1053 214 NOESY_0.3s_2019 1299 403
NOESY_0.3s_2019 1054 215 NOESY_0.3s_2019_D 19 525
NOESY_0.3s_2019 1055 216 NOESY_0.3s_2019_D 18 524
NOESY_0.3s_2019 1056 217 NOESY_0.3s_2019_D 23 529
NOESY_0.3s_2019 1057 218 NOESY_0.3s_2019_D 20 526
NOESY_0.3s_2019 1058 219 NOESY_0.3s_2019_D 21 527
NOESY_0.3s_2019 1065 221 NOESY_0.3s_2019_D 214 626
NOESY_0.3s_2019 1066 222 NOESY_0.3s_2019_D 214 626
NOESY_0.3s_2019 1072 228 NOESY_0.3s_2019 799 12
NOESY_0.3s_2019 1075 231 NOESY_0.3s_2019 824 37
NOESY_0.3s_2019 1077 233 NOESY_0.3s_2019 807 20
NOESY_0.3s_2019 1078 234 NOESY_0.3s_2019 935 128
NOESY_0.3s_2019 1079 235 NOESY_0.3s_2019 806 19
NOESY_0.3s_2019 1080 236 NOESY_0.3s_2019 939 130
NOESY_0.3s_2019 1082 238 NOESY_0.3s_2019 790 3
NOESY_0.3s_2019 1084 240 NOESY_0.3s_2019 826 39
NOESY_0.3s_2019 1087 243 NOESY_0.3s_2019 930 124
NOESY_0.3s_2019 1089 245 NOESY_0.3s_2019 809 22
NOESY_0.3s_2019 1091 247 NOESY_0.3s_2019 932 126
NOESY_0.3s_2019 1097 251 NOESY_0.3s_2019 910 108
NOESY_0.3s_2019 1098 252 NOESY_0.3s_2019 915 113
NOESY_0.3s_2019 1100 254 NOESY_0.3s_2019 913 111
NOESY_0.3s_2019 1105 257 NOESY_0.3s_2019 909 107
NOESY_0.3s_2019 1106 258 NOESY_0.3s_2019 908 106
NOESY_0.3s_2019 1107 259 NOESY_0.3s_2019 906 104
NOESY_0.3s_2019 1109 261 NOESY_0.3s_2019 904 102
NOESY_0.3s_2019 1110 262 NOESY_0.3s_2019 903 101
NOESY_0.3s_2019 1114 264 NOESY_0.3s_2019 922 119
NOESY_0.3s_2019 1115 265 NOESY_0.5s_2019_D 77 694
NOESY_0.3s_2019 1117 266 NOESY_0.3s_2019 810 23
NOESY_0.3s_2019 1118 267 NOESY_0.3s_2019 811 24
NOESY_0.3s_2019 1119 268 NOESY_0.3s_2019_D 232 640
NOESY_0.3s_2019 1121 270 NOESY_0.5s_2019_D 85 701
NOESY_0.3s_2019 1122 271 NOESY_0.5s_2019_D 87 703
NOESY_0.3s_2019 1123 272 NOESY_0.5s_2019_D 86 702
NOESY_0.3s_2019 1124 273 NOESY_0.3s_2019 1015 186
NOESY_0.3s_2019 1125 274 NOESY_0.3s_2019 1016 187
NOESY_0.3s_2019 1129 275 NOESY_0.3s_2019 813 26
NOESY_0.3s_2019 1132 276 NOESY_0.3s_2019_D 45 542
NOESY_0.3s_2019 1136 277 NOESY_0.3s_2019_D 44 541
NOESY_0.3s_2019 1137 278 NOESY_0.5s_2019_D 3 653
NOESY_0.3s_2019 1139 280 NOESY_0.5s_2019_D 4 654
NOESY_0.3s_2019 1141 281 NOESY_0.3s_2019_D 41 540
NOESY_0.3s_2019 1154 287 NOESY_0.3s_2019 1155 288
NOESY_0.3s_2019 1156 289 NOESY_0.3s_2019_D 160 597
NOESY_0.3s_2019 1157 290 NOESY_0.3s_2019_D 160 597
NOESY_0.3s_2019 1159 291 NOESY_0.3s_2019 1160 292
NOESY_0.3s_2019 1162 294 NOESY_0.3s_2019 1161 293
NOESY_0.3s_2019 1163 295 NOESY_0.3s_2019 1164 296
NOESY_0.3s_2019 1165 297 NOESY_0.3s_2019_D 172 605
NOESY_0.3s_2019 1166 298 NOESY_0.3s_2019_D 172 605
NOESY_0.3s_2019 1172 300 NOESY_0.3s_2019 1303 406
NOESY_0.3s_2019 1177 305 NOESY_0.3s_2019 1409 479
NOESY_0.3s_2019 1178 306 NOESY_0.3s_2019 1314 415
NOESY_0.3s_2019 1180 308 NOESY_0.3s_2019 1300 404
NOESY_0.3s_2019 1183 311 NOESY_0.3s_2019 1312 413
NOESY_0.3s_2019 1188 315 NOESY_0.3s_2019 894 94
NOESY_0.3s_2019 1189 316 NOESY_0.3s_2019 897 97
NOESY_0.3s_2019 1191 317 NOESY_0.3s_2019 898 98
NOESY_0.3s_2019 1194 318 NOESY_0.3s_2019 893 93
NOESY_0.3s_2019 1195 319 NOESY_0.3s_2019 892 92
NOESY_0.3s_2019 1196 320 NOESY_0.3s_2019 891 91
NOESY_0.3s_2019 1197 321 NOESY_0.3s_2019 890 90
NOESY_0.3s_2019 1198 322 NOESY_0.3s_2019 889 89
NOESY_0.3s_2019 1200 324 NOESY_0.3s_2019 883 85
NOESY_0.3s_2019 1202 325 NOESY_0.3s_2019 881 83
NOESY_0.3s_2019 1204 327 NOESY_0.3s_2019 879 81
NOESY_0.3s_2019 1205 328 NOESY_0.3s_2019 876 78
NOESY_0.3s_2019 1206 329 NOESY_0.3s_2019 878 80
NOESY_0.3s_2019 1208 330 NOESY_0.3s_2019 875 77
NOESY_0.3s_2019 1209 331 NOESY_0.3s_2019 874 76
NOESY_0.3s_2019 1210 332 NOESY_0.3s_2019 855 59
NOESY_0.3s_2019 1211 333 NOESY_0.3s_2019 856 60
NOESY_0.3s_2019 1217 335 NOESY_0.3s_2019 872 74
NOESY_0.3s_2019 1219 336 NOESY_0.3s_2019 873 75
NOESY_0.3s_2019 1220 337 NOESY_0.3s_2019 869 71
NOESY_0.3s_2019 1221 338 NOESY_0.3s_2019 866 68
NOESY_0.3s_2019 1222 339 NOESY_0.3s_2019 882 84
NOESY_0.3s_2019 1223 340 NOESY_0.3s_2019 867 69
NOESY_0.3s_2019 1224 341 NOESY_0.3s_2019 868 70
NOESY_0.3s_2019 1225 342 NOESY_0.3s_2019 865 67
NOESY_0.3s_2019 1226 343 NOESY_0.3s_2019 863 65
NOESY_0.3s_2019 1232 344 NOESY_0.3s_2019 864 66
NOESY_0.3s_2019 1234 346 NOESY_0.3s_2019 860 62
NOESY_0.3s_2019 1236 348 NOESY_0.3s_2019 861 63
NOESY_0.3s_2019 1237 349 NOESY_0.3s_2019 853 58
NOESY_0.3s_2019 1239 351 NOESY_0.3s_2019 850 57
NOESY_0.3s_2019 1240 352 NOESY_0.5s_2019 16 726
NOESY_0.3s_2019 1241 353 NOESY_0.3s_2019 846 54
NOESY_0.3s_2019 1244 356 NOESY_0.3s_2019 840 52
NOESY_0.3s_2019 1245 357 NOESY_0.3s_2019 838 50
NOESY_0.3s_2019 1246 358 NOESY_0.3s_2019 835 47
NOESY_0.3s_2019 1247 359 NOESY_0.3s_2019 834 46
NOESY_0.3s_2019 1250 360 NOESY_0.3s_2019 1019 189
NOESY_0.3s_2019 1251 361 NOESY_0.3s_2019_D 21 527
NOESY_0.3s_2019 1252 362 NOESY_0.3s_2019_D 20 526
NOESY_0.3s_2019 1253 363 NOESY_0.3s_2019_D 23 529
NOESY_0.3s_2019 1255 364 NOESY_0.3s_2019_D 13 522
NOESY_0.3s_2019 1256 365 NOESY_0.3s_2019_D 18 524
NOESY_0.3s_2019 1258 367 NOESY_0.3s_2019_D 11 520
NOESY_0.3s_2019 1259 368 NOESY_0.3s_2019_D 12 521
NOESY_0.3s_2019 1261 369 NOESY_0.3s_2019_D 10 519
NOESY_0.3s_2019 1268 373 NOESY_0.3s_2019_D 8 517
NOESY_0.3s_2019 1271 376 NOESY_0.3s_2019 1038 204
NOESY_0.3s_2019 1274 379 NOESY_0.3s_2019 1042 208
NOESY_0.3s_2019 1276 381 NOESY_0.3s_2019 1039 205
NOESY_0.3s_2019 1279 384 NOESY_0.3s_2019_D 19 525
NOESY_0.3s_2019 1281 386 NOESY_0.3s_2019 1062 220
NOESY_0.3s_2019 1283 388 NOESY_0.3s_2019 1037 203
NOESY_0.3s_2019 1284 389 NOESY_0.3s_2019_D 29 533
NOESY_0.3s_2019 1285 390 NOESY_0.3s_2019 1034 202
NOESY_0.3s_2019 1288 393 NOESY_0.3s_2019 1030 199
NOESY_0.3s_2019 1289 394 NOESY_0.3s_2019_D 25 530
NOESY_0.3s_2019 1290 395 NOESY_0.3s_2019 1023 193
NOESY_0.3s_2019 1291 396 NOESY_0.3s_2019 1022 192
NOESY_0.3s_2019 1293 397 NOESY_0.3s_2019 1021 191
NOESY_0.3s_2019 1297 401 NOESY_0.3s_2019_D 36 535
NOESY_0.3s_2019 1298 402 NOESY_0.3s_2019_D 37 536
NOESY_0.3s_2019 1302 405 NOESY_0.3s_2019 1171 299
NOESY_0.3s_2019 1308 409 NOESY_0.3s_2019 1179 307
NOESY_0.3s_2019 1328 421 NOESY_0.3s_2019 1386 473
NOESY_0.3s_2019 1333 423 NOESY_0.3s_2019 1465 505
NOESY_0.3s_2019 1334 424 NOESY_0.3s_2019 1464 504
NOESY_0.3s_2019 1345 435 NOESY_0.5s_2019_D 40 675
NOESY_0.3s_2019 1346 436 NOESY_0.3s_2019_D 182 611
NOESY_0.3s_2019 1347 437 NOESY_0.3s_2019 1351 441
NOESY_0.3s_2019 1348 438 NOESY_0.3s_2019 1352 442
NOESY_0.3s_2019 1349 439 NOESY_0.5s_2019_D 46 680
NOESY_0.3s_2019 1350 440 NOESY_0.5s_2019_D 44 679
NOESY_0.3s_2019 1353 443 NOESY_0.5s_2019_D 46 680
NOESY_0.3s_2019 1354 444 NOESY_0.5s_2019_D 44 679
NOESY_0.3s_2019 1355 445 NOESY_0.3s_2019_D 182 611
NOESY_0.3s_2019 1356 446 NOESY_0.3s_2019_D 189 616
NOESY_0.3s_2019 1357 447 NOESY_0.3s_2019_D 189 616
NOESY_0.3s_2019 1358 448 NOESY_0.3s_2019 1359 449
NOESY_0.3s_2019 1364 454 NOESY_0.3s_2019_D 209 622
NOESY_0.3s_2019 1368 458 NOESY_0.3s_2019 1367 457
NOESY_0.3s_2019 1373 463 NOESY_0.3s_2019 1362 452
NOESY_0.3s_2019 1375 465 NOESY_0.3s_2019 1335 425
NOESY_0.3s_2019 1377 467 NOESY_0.3s_2019 1324 419
NOESY_0.3s_2019 1378 468 NOESY_0.3s_2019 1379 469
NOESY_0.3s_2019 1385 472 NOESY_0.3s_2019 1327 420
NOESY_0.3s_2019 1387 474 NOESY_0.3s_2019 1331 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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