NMR Restraints Grid
| |
NMR Restraints Grid |
|
Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
|
464324 |
2kt6   |
16684 | cing | 1-original | 3 | XPLOR/CNS | distance | NOE | simple |
ASSI { 2260}
(( segid A and resid 26 and name HB ))
( segid A and resid 32 and name HB# )
6.000 4.200 0.000 peak 2260 weight 1.00000E+00 volume 6.37853E+07 ppm1 3.987 ppm2 2.099
ASSI { 2875}
(( segid A and resid 57 and name HZ2 ))
(( segid A and resid 18 and name HB1 ))
6.000 4.200 0.000 peak 2875 weight 1.00000E+00 volume 1.26464E+06 ppm1 7.411 ppm2 1.835
ASSI { 2057}
(( segid A and resid 51 and name HA ))
(( segid A and resid 51 and name HB1 ))
4.000 2.200 0.000 peak 2057 weight 1.00000E+00 volume 1.45287E+09 ppm1 4.541 ppm2 1.835
ASSI { 1202}
( segid A and resid 32 and name HB# )
(( segid A and resid 26 and name HA ))
6.000 4.200 0.000 peak 1202 weight 1.00000E+00 volume 1.73028E+08 ppm1 5.438 ppm2 2.115
ASSI { 2504}
(( segid A and resid 49 and name HG1 ))
(( segid A and resid 49 and name HB1 ))
4.000 2.200 0.000 peak 2504 weight 1.00000E+00 volume 1.69392E+07 ppm1 2.494 ppm2 2.225
ASSI { 2444}
(( segid A and resid 16 and name HA1 ))
(( segid A and resid 16 and name HA2 ))
4.000 2.200 0.000 peak 2444 weight 1.00000E+00 volume 5.30973E+07 ppm1 3.601 ppm2 4.370
ASSI { 1845}
(( segid A and resid 18 and name HB1 ))
(( segid A and resid 40 and name HA1 ))
5.000 3.200 0.000 peak 1845 weight 1.00000E+00 volume 4.90839E+08 ppm1 3.243 ppm2 1.827
ASSI { 2482}
(( segid A and resid 21 and name HB1 ))
( segid A and resid 36 and name HG2#)
6.000 4.200 0.000 peak 2482 weight 1.00000E+00 volume 1.48210E+06 ppm1 2.888 ppm2 0.729
ASSI { 2686}
( segid A and resid 25 and name HG2#)
( segid A and resid 55 and name HG2#)
6.000 4.200 0.000 peak 2686 weight 1.00000E+00 volume 2.53745E+07 ppm1 0.759 ppm2 0.990
ASSI { 2178}
(( segid A and resid 49 and name HA ))
( segid A and resid 48 and name HG2#)
6.000 4.200 0.000 peak 2178 weight 1.00000E+00 volume 2.51866E+08 ppm1 3.877 ppm2 1.221
ASSI { 1373}
(( segid A and resid 8 and name HA ))
(( segid A and resid 43 and name HZ2 ))
6.000 4.200 0.000 peak 1373 weight 1.00000E+00 volume 1.17412E+08 ppm1 5.011 ppm2 7.290
! ASSI { 2486}
! (( segid A and resid 8 and name HA ))
! (( segid A and resid 10 and name HA ))
!
! 6.000 4.200 0.000 peak 2486 weight 1.00000E+00 volume 2.29023E+06 ppm1 4.298 ppm2 5.012
ASSI { 909}
( segid A and resid 25 and name HG2#)
( segid A and resid 44 and name HD2#)
5.000 3.200 0.000 peak 909 weight 1.00000E+00 volume 2.26409E+09 ppm1 0.559 ppm2 0.758
ASSI { 2528}
(( segid A and resid 49 and name HB1 ))
(( segid A and resid 49 and name HD1 ))
6.000 4.200 0.000 peak 2528 weight 1.00000E+00 volume 2.64093E+06 ppm1 2.498 ppm2 4.028
ASSI { 2359}
(( segid A and resid 80 and name HB1 ))
(( segid A and resid 80 and name HD1 ))
5.000 3.200 0.000 peak 2359 weight 1.00000E+00 volume 6.79038E+08 ppm1 1.846 ppm2 3.850
ASSI { 1920}
( segid A and resid 60 and name HE# )
(( segid A and resid 60 and name HB1 ))
4.000 2.200 0.000 peak 1920 weight 1.00000E+00 volume 1.19349E+09 ppm1 2.856 ppm2 1.509
ASSI { 779}
( segid A and resid 36 and name HG2#)
(( segid A and resid 36 and name HB ))
4.000 2.200 0.000 peak 779 weight 1.00000E+00 volume 2.36116E+09 ppm1 0.690 ppm2 1.946
ASSI { 1145}
( segid A and resid 42 and name HB# )
(( segid A and resid 35 and name HG1 ))
4.000 2.200 0.000 peak 1145 weight 1.00000E+00 volume 1.53056E+09 ppm1 1.035 ppm2 2.372
ASSI { 2632}
(( segid A and resid 44 and name HB1 ))
( segid A and resid 44 and name HD2#)
6.000 4.200 0.000 peak 2632 weight 1.00000E+00 volume 1.14791E+07 ppm1 0.959 ppm2 0.536
ASSI { 940}
(( segid A and resid 53 and name HB1 ))
(( segid A and resid 53 and name HA ))
4.000 2.200 0.000 peak 940 weight 1.00000E+00 volume 9.19220E+08 ppm1 4.980 ppm2 1.537
ASSI { 1426}
(( segid A and resid 64 and name HG1 ))
(( segid A and resid 65 and name HA ))
6.000 4.200 0.000 peak 1426 weight 1.00000E+00 volume 4.20012E+07 ppm1 2.320 ppm2 4.696
! ASSI { 1685}
! ( segid A and resid 25 and name HG1#)
! (( segid A and resid 35 and name HB1 ))
!
! 6.000 4.200 0.000 peak 1685 weight 1.00000E+00 volume 3.87895E+07 ppm1 1.806 ppm2 0.641
ASSI { 1793}
(( segid A and resid 20 and name HB2 ))
(( segid A and resid 20 and name HD1 ))
5.000 3.200 0.000 peak 1793 weight 1.00000E+00 volume 8.71985E+06 ppm1 2.148 ppm2 1.840
ASSI { 21}
( segid A and resid 21 and name HD# )
(( segid A and resid 21 and name HA ))
6.000 4.200 0.000 peak 21 weight 1.00000E+00 volume 4.62311E+08 ppm1 3.928 ppm2 7.038
ASSI { 1177}
(( segid A and resid 42 and name HA ))
( segid A and resid 37 and name HB# )
6.000 4.200 0.000 peak 1177 weight 1.00000E+00 volume 8.15849E+07 ppm1 4.998 ppm2 1.481
ASSI { 2662}
(( segid A and resid 25 and name HA ))
(( segid A and resid 25 and name HB ))
5.000 3.200 0.000 peak 2662 weight 1.00000E+00 volume 8.66926E+06 ppm1 5.122 ppm2 1.744
ASSI { 754}
(( segid A and resid 56 and name HA ))
(( segid A and resid 61 and name HG11))
6.000 4.200 0.000 peak 754 weight 1.00000E+00 volume 1.71922E+08 ppm1 5.515 ppm2 1.031
ASSI { 686}
(( segid A and resid 43 and name HB1 ))
(( segid A and resid 43 and name HD1 ))
6.000 4.200 0.000 peak 686 weight 1.00000E+00 volume 3.09497E+08 ppm1 3.195 ppm2 6.719
ASSI { 662}
(( segid A and resid 80 and name HD1 ))
(( segid A and resid 80 and name HA ))
5.000 3.200 0.000 peak 662 weight 1.00000E+00 volume 2.46096E+08 ppm1 4.883 ppm2 3.838
ASSI { 1542}
(( segid A and resid 12 and name HB2 ))
(( segid A and resid 18 and name HG1 ))
6.000 4.200 0.000 peak 1542 weight 1.00000E+00 volume 4.56876E+07 ppm1 1.609 ppm2 2.240
ASSI { 125}
(( segid A and resid 77 and name HA ))
(( segid A and resid 9 and name HA ))
6.000 4.200 0.000 peak 125 weight 1.00000E+00 volume 8.09496E+07 ppm1 4.650 ppm2 5.066
ASSI { 2473}
(( segid A and resid 46 and name HA1 ))
(( segid A and resid 33 and name HA ))
6.000 4.200 0.000 peak 2473 weight 1.00000E+00 volume 2.09199E+06 ppm1 4.027 ppm2 4.705
ASSI { 1342}
(( segid A and resid 20 and name HD1 ))
(( segid A and resid 19 and name HA ))
4.000 2.200 0.000 peak 1342 weight 1.00000E+00 volume 7.12857E+08 ppm1 3.652 ppm2 2.141
ASSI { 1821}
( segid A and resid 35 and name HB# )
(( segid A and resid 24 and name HB1 ))
6.000 4.200 0.000 peak 1821 weight 1.00000E+00 volume 1.11096E+08 ppm1 3.987 ppm2 1.838
ASSI { 777}
( segid A and resid 36 and name HG2#)
( segid A and resid 42 and name HB# )
5.000 3.200 0.000 peak 777 weight 1.00000E+00 volume 6.15324E+08 ppm1 0.692 ppm2 1.041
ASSI { 2230}
( segid A and resid 35 and name HB# )
(( segid A and resid 22 and name HA1 ))
5.000 3.200 0.000 peak 2230 weight 1.00000E+00 volume 1.74410E+08 ppm1 3.511 ppm2 1.848
ASSI { 2237}
( segid A and resid 36 and name HG2#)
( segid A and resid 23 and name HB# )
5.000 3.200 0.000 peak 2237 weight 1.00000E+00 volume 2.00329E+09 ppm1 1.372 ppm2 0.626
ASSI { 2506}
(( segid A and resid 49 and name HG2 ))
(( segid A and resid 49 and name HB1 ))
5.000 3.200 0.000 peak 2506 weight 1.00000E+00 volume 1.35737E+07 ppm1 2.493 ppm2 1.716
ASSI { 1097}
( segid A and resid 54 and name HB# )
(( segid A and resid 61 and name HB ))
6.000 4.200 0.000 peak 1097 weight 1.00000E+00 volume 1.28378E+08 ppm1 3.806 ppm2 1.625
ASSI { 1371}
(( segid A and resid 8 and name HA ))
(( segid A and resid 8 and name HB1 ))
5.000 3.200 0.000 peak 1371 weight 1.00000E+00 volume 4.79568E+08 ppm1 5.004 ppm2 2.510
ASSI { 1204}
(( segid A and resid 26 and name HA ))
(( segid A and resid 25 and name HB ))
5.000 3.200 0.000 peak 1204 weight 1.00000E+00 volume 3.49142E+08 ppm1 5.436 ppm2 1.810
ASSI { 1044}
(( segid A and resid 10 and name HB ))
(( segid A and resid 78 and name HB1 ))
5.000 3.200 0.000 peak 1044 weight 1.00000E+00 volume 3.35303E+08 ppm1 1.685 ppm2 1.452
ASSI { 916}
(( segid A and resid 44 and name HA ))
( segid A and resid 25 and name HG2#)
6.000 4.200 0.000 peak 916 weight 1.00000E+00 volume 4.03656E+08 ppm1 4.860 ppm2 0.764
ASSI { 1142}
( segid A and resid 25 and name HG2#)
(( segid A and resid 36 and name HA ))
6.000 4.200 0.000 peak 1142 weight 1.00000E+00 volume 2.12415E+09 ppm1 0.755 ppm2 3.851
! ASSI { 1034}
! (( segid A and resid 8 and name HA ))
! (( segid A and resid 10 and name HB ))
!
! 4.000 2.200 0.000 peak 1034 weight 1.00000E+00 volume 1.07577E+09 ppm1 1.686 ppm2 5.013
ASSI { 1636}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 62 and name HA ))
5.000 3.200 0.000 peak 1636 weight 1.00000E+00 volume 5.59714E+08 ppm1 4.030 ppm2 1.791
ASSI { 1074}
(( segid A and resid 61 and name HG11))
( segid A and resid 61 and name HG2#)
5.000 3.200 0.000 peak 1074 weight 1.00000E+00 volume 8.00130E+08 ppm1 0.730 ppm2 1.030
ASSI { 2398}
(( segid A and resid 45 and name HB1 ))
(( segid A and resid 6 and name HG1 ))
5.000 3.200 0.000 peak 2398 weight 1.00000E+00 volume 6.21495E+06 ppm1 3.751 ppm2 1.495
ASSI { 1103}
( segid A and resid 54 and name HB# )
( segid A and resid 61 and name HD1#)
6.000 4.200 0.000 peak 1103 weight 1.00000E+00 volume 1.78760E+09 ppm1 3.804 ppm2 0.832
ASSI { 2562}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 62 and name HG2 ))
4.000 2.200 0.000 peak 2562 weight 1.00000E+00 volume 2.33808E+07 ppm1 0.222 ppm2 1.790
ASSI { 812}
(( segid A and resid 21 and name HB1 ))
( segid A and resid 21 and name HE# )
6.000 4.200 0.000 peak 812 weight 1.00000E+00 volume 9.69921E+07 ppm1 2.914 ppm2 7.342
ASSI { 2204}
(( segid A and resid 81 and name HB1 ))
(( segid A and resid 13 and name HA ))
6.000 4.200 0.000 peak 2204 weight 1.00000E+00 volume 3.39639E+08 ppm1 5.039 ppm2 2.655
ASSI { 118}
(( segid A and resid 80 and name HA ))
(( segid A and resid 81 and name HA ))
6.000 4.200 0.000 peak 118 weight 1.00000E+00 volume 1.24803E+08 ppm1 4.884 ppm2 5.145
ASSI { 798}
(( segid A and resid 15 and name HB1 ))
(( segid A and resid 15 and name HB2 ))
4.000 2.200 0.000 peak 798 weight 1.00000E+00 volume 3.10805E+09 ppm1 3.114 ppm2 2.607
ASSI { 170}
(( segid A and resid 44 and name HA ))
(( segid A and resid 33 and name HA ))
5.000 3.200 0.000 peak 170 weight 1.00000E+00 volume 1.18899E+09 ppm1 4.862 ppm2 4.718
ASSI { 889}
(( segid A and resid 21 and name HA ))
( segid A and resid 37 and name HB# )
6.000 4.200 0.000 peak 889 weight 1.00000E+00 volume 1.61888E+08 ppm1 3.936 ppm2 1.471
ASSI { 592}
(( segid A and resid 22 and name HA2 ))
(( segid A and resid 23 and name HA ))
6.000 4.200 0.000 peak 592 weight 1.00000E+00 volume 1.67917E+08 ppm1 4.712 ppm2 4.323
ASSI { 12}
(( segid A and resid 57 and name HD1 ))
(( segid A and resid 57 and name HA ))
6.000 4.200 0.000 peak 12 weight 1.00000E+00 volume 1.36603E+08 ppm1 4.967 ppm2 7.207
ASSI { 1649}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 62 and name HB2 ))
5.000 3.200 0.000 peak 1649 weight 1.00000E+00 volume 3.19284E+08 ppm1 0.517 ppm2 1.791
ASSI { 755}
(( segid A and resid 56 and name HA ))
( segid A and resid 61 and name HD1#)
6.000 4.200 0.000 peak 755 weight 1.00000E+00 volume 6.84455E+07 ppm1 5.523 ppm2 0.854
ASSI { 2033}
(( segid A and resid 34 and name HA2 ))
( segid A and resid 42 and name HB# )
6.000 4.200 0.000 peak 2033 weight 1.00000E+00 volume 5.10931E+07 ppm1 4.485 ppm2 1.038
ASSI { 1481}
( segid A and resid 6 and name HB# )
( segid A and resid 6 and name HD# )
5.000 3.200 0.000 peak 1481 weight 1.00000E+00 volume 1.72250E+09 ppm1 1.765 ppm2 3.101
ASSI { 2645}
( segid A and resid 44 and name HD1#)
(( segid A and resid 33 and name HA ))
6.000 4.200 0.000 peak 2645 weight 1.00000E+00 volume 3.66449E+06 ppm1 0.507 ppm2 4.696
ASSI { 825}
(( segid A and resid 63 and name HA ))
(( segid A and resid 63 and name HB2 ))
4.000 2.200 0.000 peak 825 weight 1.00000E+00 volume 1.26795E+09 ppm1 2.951 ppm2 4.704
ASSI { 1331}
(( segid A and resid 18 and name HB1 ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 1331 weight 1.00000E+00 volume 6.40349E+08 ppm1 1.817 ppm2 1.039
ASSI { 2207}
(( segid A and resid 13 and name HA ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 2207 weight 1.00000E+00 volume 9.65747E+08 ppm1 5.039 ppm2 0.896
ASSI { 1522}
(( segid A and resid 18 and name HB2 ))
(( segid A and resid 12 and name HA ))
5.000 3.200 0.000 peak 1522 weight 1.00000E+00 volume 3.47384E+08 ppm1 4.914 ppm2 1.830
ASSI { 885}
(( segid A and resid 38 and name HA ))
( segid A and resid 37 and name HB# )
6.000 4.200 0.000 peak 885 weight 1.00000E+00 volume 1.90399E+08 ppm1 4.789 ppm2 1.477
ASSI { 1722}
(( segid A and resid 58 and name HB1 ))
(( segid A and resid 57 and name HD1 ))
5.000 3.200 0.000 peak 1722 weight 1.00000E+00 volume 2.52404E+08 ppm1 7.192 ppm2 2.557
ASSI { 2180}
(( segid A and resid 49 and name HG2 ))
(( segid A and resid 49 and name HA ))
5.000 3.200 0.000 peak 2180 weight 1.00000E+00 volume 4.75210E+08 ppm1 3.879 ppm2 1.715
ASSI { 1529}
(( segid A and resid 12 and name HA ))
(( segid A and resid 12 and name HB1 ))
4.000 2.200 0.000 peak 1529 weight 1.00000E+00 volume 7.85410E+09 ppm1 4.910 ppm2 1.666
OR { 1529}
(( segid A and resid 12 and name HA ))
(( segid A and resid 20 and name HB1 ))
ASSI { 625}
(( segid A and resid 42 and name HA ))
(( segid A and resid 36 and name HA ))
5.000 3.200 0.000 peak 625 weight 1.00000E+00 volume 7.62168E+08 ppm1 3.840 ppm2 4.991
ASSI { 967}
(( segid A and resid 53 and name HB1 ))
(( segid A and resid 65 and name HB ))
5.000 3.200 0.000 peak 967 weight 1.00000E+00 volume 9.15442E+08 ppm1 1.528 ppm2 1.790
ASSI { 2289}
(( segid A and resid 84 and name HB1 ))
(( segid A and resid 84 and name HB2 ))
2.800 1.000 0.000 peak 2289 weight 1.00000E+00 volume 3.16604E+09 ppm1 1.802 ppm2 1.959
ASSI { 2175}
(( segid A and resid 72 and name HB ))
(( segid A and resid 71 and name HA ))
4.000 2.200 0.000 peak 2175 weight 1.00000E+00 volume 8.80475E+08 ppm1 1.886 ppm2 4.287
ASSI { 2111}
( segid A and resid 79 and name HB# )
(( segid A and resid 79 and name HA ))
5.000 3.200 0.000 peak 2111 weight 1.00000E+00 volume 1.17546E+09 ppm1 5.114 ppm2 1.500
ASSI { 2402}
(( segid A and resid 45 and name HB1 ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 2402 weight 1.00000E+00 volume 2.98820E+06 ppm1 3.751 ppm2 0.789
ASSI { 1496}
(( segid A and resid 6 and name HA ))
(( segid A and resid 6 and name HD1 ))
6.000 4.200 0.000 peak 1496 weight 1.00000E+00 volume 1.36555E+08 ppm1 3.047 ppm2 5.154
ASSI { 217}
(( segid A and resid 34 and name HA2 ))
(( segid A and resid 44 and name HA ))
6.000 4.200 0.000 peak 217 weight 1.00000E+00 volume 2.59949E+08 ppm1 4.860 ppm2 4.473
ASSI { 945}
(( segid A and resid 53 and name HA ))
(( segid A and resid 27 and name HB1 ))
6.000 4.200 0.000 peak 945 weight 1.00000E+00 volume 2.57522E+08 ppm1 4.986 ppm2 3.923
ASSI { 1439}
(( segid A and resid 64 and name HG2 ))
( segid A and resid 54 and name HB# )
6.000 4.200 0.000 peak 1439 weight 1.00000E+00 volume 5.87297E+07 ppm1 2.120 ppm2 3.772
ASSI { 692}
(( segid A and resid 43 and name HB1 ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 692 weight 1.00000E+00 volume 4.76985E+07 ppm1 3.180 ppm2 0.801
ASSI { 1724}
(( segid A and resid 58 and name HB2 ))
(( segid A and resid 57 and name HA ))
6.000 4.200 0.000 peak 1724 weight 1.00000E+00 volume 4.68509E+07 ppm1 4.972 ppm2 2.997
ASSI { 2256}
(( segid A and resid 26 and name HB ))
( segid A and resid 25 and name HG2#)
6.000 4.200 0.000 peak 2256 weight 1.00000E+00 volume 3.38900E+07 ppm1 3.982 ppm2 0.752
ASSI { 918}
(( segid A and resid 44 and name HA ))
(( segid A and resid 44 and name HB2 ))
5.000 3.200 0.000 peak 918 weight 1.00000E+00 volume 8.77770E+08 ppm1 4.859 ppm2 1.689
ASSI { 2522}
(( segid A and resid 49 and name HG1 ))
( segid A and resid 48 and name HG2#)
6.000 4.200 0.000 peak 2522 weight 1.00000E+00 volume 4.54728E+06 ppm1 2.226 ppm2 1.200
ASSI { 133}
(( segid A and resid 53 and name HA ))
(( segid A and resid 27 and name HA ))
5.000 3.200 0.000 peak 133 weight 1.00000E+00 volume 4.51331E+08 ppm1 4.711 ppm2 4.964
ASSI { 1838}
(( segid A and resid 18 and name HB1 ))
(( segid A and resid 40 and name HA2 ))
5.000 3.200 0.000 peak 1838 weight 1.00000E+00 volume 8.98815E+08 ppm1 3.986 ppm2 1.835
ASSI { 1059}
(( segid A and resid 10 and name HA ))
(( segid A and resid 78 and name HA ))
6.000 4.200 0.000 peak 1059 weight 1.00000E+00 volume 1.32342E+08 ppm1 5.011 ppm2 4.313
ASSI { 2438}
(( segid A and resid 26 and name HA ))
(( segid A and resid 30 and name HA1 ))
6.000 4.200 0.000 peak 2438 weight 1.00000E+00 volume 9.53787E+05 ppm1 5.439 ppm2 3.652
ASSI { 70}
(( segid A and resid 26 and name HA ))
( segid A and resid 26 and name HG2#)
5.000 3.200 0.000 peak 70 weight 1.00000E+00 volume 1.05266E+09 ppm1 5.437 ppm2 1.027
ASSI { 1471}
( segid A and resid 55 and name HG2#)
(( segid A and resid 64 and name HG1 ))
6.000 4.200 0.000 peak 1471 weight 1.00000E+00 volume 4.47049E+08 ppm1 1.079 ppm2 2.315
ASSI { 2301}
( segid A and resid 79 and name HB# )
(( segid A and resid 79 and name HG ))
4.000 2.200 0.000 peak 2301 weight 1.00000E+00 volume 6.33247E+08 ppm1 1.535 ppm2 1.304
ASSI { 1443}
(( segid A and resid 64 and name HG1 ))
( segid A and resid 61 and name HG2#)
6.000 4.200 0.000 peak 1443 weight 1.00000E+00 volume 2.14266E+08 ppm1 2.314 ppm2 0.718
ASSI { 2752}
(( segid A and resid 41 and name HB1 ))
( segid A and resid 41 and name HD2#)
5.000 3.200 0.000 peak 2752 weight 1.00000E+00 volume 2.26387E+07 ppm1 1.634 ppm2 0.772
ASSI { 1604}
( segid A and resid 18 and name HB# )
(( segid A and resid 40 and name HA2 ))
6.000 4.200 0.000 peak 1604 weight 1.00000E+00 volume 2.95311E+08 ppm1 1.806 ppm2 3.982
ASSI { 1002}
(( segid A and resid 53 and name HA ))
(( segid A and resid 31 and name HB2 ))
6.000 4.200 0.000 peak 1002 weight 1.00000E+00 volume 1.40079E+08 ppm1 4.986 ppm2 1.812
ASSI { 1827}
( segid A and resid 25 and name HG1#)
(( segid A and resid 24 and name HB2 ))
6.000 4.200 0.000 peak 1827 weight 1.00000E+00 volume 4.48803E+08 ppm1 3.889 ppm2 0.681
ASSI { 2036}
(( segid A and resid 34 and name HA1 ))
(( segid A and resid 35 and name HB2 ))
6.000 4.200 0.000 peak 2036 weight 1.00000E+00 volume 2.11970E+08 ppm1 4.086 ppm2 1.822
ASSI { 2497}
(( segid A and resid 69 and name HA ))
(( segid A and resid 69 and name HB1 ))
4.000 2.200 0.000 peak 2497 weight 1.00000E+00 volume 1.95871E+07 ppm1 3.858 ppm2 1.974
ASSI { 1837}
( segid A and resid 38 and name HB# )
(( segid A and resid 39 and name HG2 ))
5.000 3.200 0.000 peak 1837 weight 1.00000E+00 volume 2.79329E+08 ppm1 2.175 ppm2 2.757
ASSI { 2320}
(( segid A and resid 80 and name HD1 ))
(( segid A and resid 80 and name HG1 ))
4.000 2.200 0.000 peak 2320 weight 1.00000E+00 volume 1.33101E+09 ppm1 1.991 ppm2 3.834
ASSI { 1633}
(( segid A and resid 62 and name HB2 ))
(( segid A and resid 62 and name HA ))
5.000 3.200 0.000 peak 1633 weight 1.00000E+00 volume 2.89279E+08 ppm1 0.509 ppm2 4.031
ASSI { 1136}
( segid A and resid 25 and name HG2#)
(( segid A and resid 25 and name HB ))
4.000 2.200 0.000 peak 1136 weight 1.00000E+00 volume 3.24863E+09 ppm1 0.761 ppm2 1.748
ASSI { 1093}
( segid A and resid 61 and name HG2#)
( segid A and resid 61 and name HD1#)
5.000 3.200 0.000 peak 1093 weight 1.00000E+00 volume 2.23406E+09 ppm1 0.730 ppm2 0.841
ASSI { 2134}
( segid A and resid 44 and name HD1#)
(( segid A and resid 33 and name HB1 ))
5.000 3.200 0.000 peak 2134 weight 1.00000E+00 volume 5.05590E+08 ppm1 0.506 ppm2 1.406
ASSI { 1744}
(( segid A and resid 58 and name HB1 ))
(( segid A and resid 58 and name HA ))
4.000 2.200 0.000 peak 1744 weight 1.00000E+00 volume 8.03576E+08 ppm1 2.553 ppm2 4.423
ASSI { 267}
(( segid A and resid 73 and name HA ))
( segid A and resid 73 and name HB# )
4.000 2.200 0.000 peak 267 weight 1.00000E+00 volume 1.51378E+09 ppm1 3.930 ppm2 4.541
ASSI { 1164}
( segid A and resid 55 and name HG1#)
(( segid A and resid 64 and name HA ))
6.000 4.200 0.000 peak 1164 weight 1.00000E+00 volume 1.98841E+08 ppm1 0.859 ppm2 5.480
ASSI { 1305}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 57 and name HZ2 ))
6.000 4.200 0.000 peak 1305 weight 1.00000E+00 volume 1.15532E+07 ppm1 7.412 ppm2 0.202
ASSI { 2197}
(( segid A and resid 65 and name HB ))
(( segid A and resid 53 and name HG ))
5.000 3.200 0.000 peak 2197 weight 1.00000E+00 volume 7.90937E+08 ppm1 1.798 ppm2 1.527
ASSI { 2254}
(( segid A and resid 26 and name HB ))
(( segid A and resid 30 and name HA1 ))
5.000 3.200 0.000 peak 2254 weight 1.00000E+00 volume 2.94943E+08 ppm1 3.985 ppm2 3.635
ASSI { 1084}
(( segid A and resid 61 and name HG11))
(( segid A and resid 56 and name HB1 ))
6.000 4.200 0.000 peak 1084 weight 1.00000E+00 volume 3.54518E+07 ppm1 1.022 ppm2 2.734
ASSI { 1427}
(( segid A and resid 64 and name HG2 ))
(( segid A and resid 65 and name HA ))
6.000 4.200 0.000 peak 1427 weight 1.00000E+00 volume 1.34037E+07 ppm1 2.118 ppm2 4.708
ASSI { 1361}
( segid A and resid 13 and name HD2#)
(( segid A and resid 57 and name HH2 ))
6.000 4.200 0.000 peak 1361 weight 1.00000E+00 volume 2.77509E+08 ppm1 6.983 ppm2 0.889
ASSI { 1336}
(( segid A and resid 20 and name HD2 ))
(( segid A and resid 19 and name HA ))
4.000 2.200 0.000 peak 1336 weight 1.00000E+00 volume 1.29169E+09 ppm1 3.652 ppm2 1.312
ASSI { 2246}
(( segid A and resid 20 and name HD1 ))
( segid A and resid 23 and name HB# )
6.000 4.200 0.000 peak 2246 weight 1.00000E+00 volume 8.41899E+07 ppm1 1.374 ppm2 2.136
ASSI { 2223}
( segid A and resid 13 and name HD2#)
(( segid A and resid 17 and name HA ))
6.000 4.200 0.000 peak 2223 weight 1.00000E+00 volume 6.94588E+07 ppm1 4.433 ppm2 0.903
ASSI { 2367}
( segid A and resid 13 and name HD2#)
(( segid A and resid 20 and name HA ))
6.000 4.200 0.000 peak 2367 weight 1.00000E+00 volume 5.11097E+08 ppm1 4.142 ppm2 0.955
ASSI { 91}
(( segid A and resid 49 and name HD2 ))
(( segid A and resid 48 and name HA ))
4.000 2.200 0.000 peak 91 weight 1.00000E+00 volume 1.07910E+09 ppm1 4.680 ppm2 3.736
ASSI { 705}
(( segid A and resid 43 and name HA ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 705 weight 1.00000E+00 volume 2.02185E+08 ppm1 5.041 ppm2 0.766
ASSI { 901}
(( segid A and resid 31 and name HA ))
(( segid A and resid 31 and name HB2 ))
4.000 2.200 0.000 peak 901 weight 1.00000E+00 volume 7.93782E+08 ppm1 1.781 ppm2 4.379
ASSI { 1340}
(( segid A and resid 20 and name HB1 ))
(( segid A and resid 19 and name HA ))
5.000 3.200 0.000 peak 1340 weight 1.00000E+00 volume 5.56543E+08 ppm1 3.652 ppm2 1.703
ASSI { 2137}
(( segid A and resid 44 and name HA ))
( segid A and resid 44 and name HD1#)
4.000 2.200 0.000 peak 2137 weight 1.00000E+00 volume 1.18192E+09 ppm1 0.506 ppm2 4.860
ASSI { 1370}
(( segid A and resid 8 and name HA ))
(( segid A and resid 8 and name HB2 ))
5.000 3.200 0.000 peak 1370 weight 1.00000E+00 volume 4.35762E+08 ppm1 5.008 ppm2 2.753
ASSI { 607}
(( segid A and resid 57 and name HA ))
(( segid A and resid 60 and name HG2 ))
6.000 4.200 0.000 peak 607 weight 1.00000E+00 volume 1.48550E+08 ppm1 4.967 ppm2 0.984
ASSI { 2029}
(( segid A and resid 34 and name HA2 ))
( segid A and resid 25 and name HG2#)
6.000 4.200 0.000 peak 2029 weight 1.00000E+00 volume 8.81943E+07 ppm1 4.480 ppm2 0.765
ASSI { 986}
( segid A and resid 13 and name HD1#)
(( segid A and resid 57 and name HH2 ))
5.000 3.200 0.000 peak 986 weight 1.00000E+00 volume 5.44592E+08 ppm1 1.082 ppm2 6.984
ASSI { 998}
(( segid A and resid 53 and name HA ))
(( segid A and resid 53 and name HG ))
6.000 4.200 0.000 peak 998 weight 1.00000E+00 volume 1.07551E+09 ppm1 1.578 ppm2 4.964
ASSI { 2191}
( segid A and resid 47 and name HG2#)
(( segid A and resid 47 and name HB ))
4.000 2.200 0.000 peak 2191 weight 1.00000E+00 volume 2.29638E+09 ppm1 1.845 ppm2 0.776
ASSI { 883}
(( segid A and resid 38 and name HB1 ))
(( segid A and resid 38 and name HA ))
4.000 2.200 0.000 peak 883 weight 1.00000E+00 volume 2.13827E+09 ppm1 4.791 ppm2 2.801
ASSI { 2797}
( segid A and resid 53 and name HD1#)
( segid A and resid 47 and name HG2#)
6.000 4.200 0.000 peak 2797 weight 1.00000E+00 volume 1.79490E+07 ppm1 0.798 ppm2 0.470
ASSI { 670}
(( segid A and resid 80 and name HA ))
(( segid A and resid 80 and name HG1 ))
5.000 3.200 0.000 peak 670 weight 1.00000E+00 volume 5.35535E+08 ppm1 4.886 ppm2 1.987
ASSI { 2637}
(( segid A and resid 44 and name HB1 ))
(( segid A and resid 33 and name HB1 ))
6.000 4.200 0.000 peak 2637 weight 1.00000E+00 volume 2.58448E+06 ppm1 0.955 ppm2 1.442
ASSI { 2746}
( segid A and resid 39 and name HG# )
(( segid A and resid 39 and name HB1 ))
2.800 1.000 0.000 peak 2746 weight 1.00000E+00 volume 6.61433E+07 ppm1 2.275 ppm2 2.169
ASSI { 2602}
(( segid A and resid 33 and name HB1 ))
( segid A and resid 33 and name HD2#)
5.000 3.200 0.000 peak 2602 weight 1.00000E+00 volume 2.72824E+07 ppm1 1.406 ppm2 1.788
ASSI { 1661}
( segid A and resid 35 and name HG# )
(( segid A and resid 35 and name HA ))
5.000 3.200 0.000 peak 1661 weight 1.00000E+00 volume 4.58296E+08 ppm1 5.286 ppm2 2.336
ASSI { 671}
(( segid A and resid 80 and name HB1 ))
(( segid A and resid 80 and name HA ))
4.000 2.200 0.000 peak 671 weight 1.00000E+00 volume 8.05728E+08 ppm1 4.885 ppm2 1.842
ASSI { 1917}
(( segid A and resid 60 and name HB1 ))
(( segid A and resid 60 and name HG1 ))
4.000 2.200 0.000 peak 1917 weight 1.00000E+00 volume 1.31942E+09 ppm1 1.191 ppm2 1.489
ASSI { 2241}
(( segid A and resid 35 and name HB1 ))
( segid A and resid 23 and name HB# )
5.000 3.200 0.000 peak 2241 weight 1.00000E+00 volume 1.15797E+09 ppm1 1.374 ppm2 1.815
ASSI { 2061}
(( segid A and resid 51 and name HA ))
(( segid A and resid 67 and name HB ))
6.000 4.200 0.000 peak 2061 weight 1.00000E+00 volume 2.22415E+07 ppm1 4.528 ppm2 2.216
ASSI { 688}
(( segid A and resid 43 and name HZ2 ))
(( segid A and resid 43 and name HB1 ))
6.000 4.200 0.000 peak 688 weight 1.00000E+00 volume 3.61112E+08 ppm1 3.197 ppm2 7.302
ASSI { 1571}
(( segid A and resid 61 and name HG11))
(( segid A and resid 56 and name HB2 ))
6.000 4.200 0.000 peak 1571 weight 1.00000E+00 volume 1.00823E+08 ppm1 2.442 ppm2 1.037
! ASSI { 1686}
! ( segid A and resid 25 and name HG1#)
! (( segid A and resid 35 and name HB2 ))
!
! 6.000 4.200 0.000 peak 1686 weight 1.00000E+00 volume 1.01021E+08 ppm1 1.846 ppm2 0.667
ASSI { 1507}
(( segid A and resid 6 and name HD1 ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 1507 weight 1.00000E+00 volume 2.04970E+08 ppm1 3.048 ppm2 0.775
ASSI { 1953}
(( segid A and resid 8 and name HA ))
(( segid A and resid 43 and name HD1 ))
6.000 4.200 0.000 peak 1953 weight 1.00000E+00 volume 4.44775E+08 ppm1 5.008 ppm2 6.759
ASSI { 1189}
(( segid A and resid 45 and name HB2 ))
(( segid A and resid 45 and name HA ))
5.000 3.200 0.000 peak 1189 weight 1.00000E+00 volume 7.93186E+08 ppm1 4.733 ppm2 3.634
ASSI { 2871}
(( segid A and resid 62 and name HB2 ))
(( segid A and resid 57 and name HZ2 ))
6.000 4.200 0.000 peak 2871 weight 1.00000E+00 volume 1.19320E+06 ppm1 7.413 ppm2 0.530
ASSI { 1221}
(( segid A and resid 64 and name HG1 ))
(( segid A and resid 54 and name HA ))
4.000 2.200 0.000 peak 1221 weight 1.00000E+00 volume 8.45528E+08 ppm1 5.013 ppm2 2.308
ASSI { 1341}
(( segid A and resid 18 and name HB1 ))
(( segid A and resid 19 and name HA ))
4.000 2.200 0.000 peak 1341 weight 1.00000E+00 volume 8.56599E+08 ppm1 3.656 ppm2 1.835
ASSI { 954}
(( segid A and resid 53 and name HB1 ))
(( segid A and resid 53 and name HB2 ))
4.000 2.200 0.000 peak 954 weight 1.00000E+00 volume 4.88770E+08 ppm1 1.523 ppm2 1.304
ASSI { 2814}
(( segid A and resid 38 and name HB2 ))
( segid A and resid 37 and name HB# )
6.000 4.200 0.000 peak 2814 weight 1.00000E+00 volume 1.51967E+06 ppm1 2.706 ppm2 1.497
ASSI { 2596}
(( segid A and resid 57 and name HD1 ))
(( segid A and resid 58 and name HA ))
6.000 4.200 0.000 peak 2596 weight 1.00000E+00 volume 2.94166E+06 ppm1 4.421 ppm2 7.194
ASSI { 627}
(( segid A and resid 80 and name HD1 ))
(( segid A and resid 79 and name HA ))
4.000 2.200 0.000 peak 627 weight 1.00000E+00 volume 2.19140E+09 ppm1 5.111 ppm2 3.834
OR { 627}
(( segid A and resid 80 and name HD1 ))
(( segid A and resid 81 and name HA ))
ASSI { 2315}
(( segid A and resid 80 and name HG1 ))
(( segid A and resid 80 and name HG2 ))
4.000 2.200 0.000 peak 2315 weight 1.00000E+00 volume 2.01991E+09 ppm1 2.207 ppm2 1.988
ASSI { 1707}
( segid A and resid 25 and name HG2#)
(( segid A and resid 32 and name HA ))
6.000 4.200 0.000 peak 1707 weight 1.00000E+00 volume 4.19750E+07 ppm1 4.431 ppm2 0.766
ASSI { 2826}
(( segid A and resid 56 and name HA ))
(( segid A and resid 62 and name HA ))
6.000 4.200 0.000 peak 2826 weight 1.00000E+00 volume 1.29173E+06 ppm1 4.036 ppm2 5.520
ASSI { 870}
(( segid A and resid 38 and name HA ))
(( segid A and resid 37 and name HA ))
6.000 4.200 0.000 peak 870 weight 1.00000E+00 volume 1.05505E+08 ppm1 4.202 ppm2 4.801
ASSI { 782}
( segid A and resid 36 and name HG2#)
(( segid A and resid 36 and name HA ))
5.000 3.200 0.000 peak 782 weight 1.00000E+00 volume 1.85185E+09 ppm1 0.691 ppm2 3.845
ASSI { 38}
(( segid A and resid 13 and name HA ))
( segid A and resid 13 and name HD1#)
4.000 2.200 0.000 peak 38 weight 1.00000E+00 volume 9.01877E+08 ppm1 5.035 ppm2 1.080
ASSI { 1315}
(( segid A and resid 18 and name HB1 ))
(( segid A and resid 57 and name HZ3 ))
6.000 4.200 0.000 peak 1315 weight 1.00000E+00 volume 9.38890E+07 ppm1 6.816 ppm2 1.821
ASSI { 1919}
(( segid A and resid 60 and name HB2 ))
(( segid A and resid 60 and name HG2 ))
5.000 3.200 0.000 peak 1919 weight 1.00000E+00 volume 1.64212E+09 ppm1 1.015 ppm2 1.632
ASSI { 1067}
(( segid A and resid 61 and name HB ))
( segid A and resid 61 and name HD1#)
4.000 2.200 0.000 peak 1067 weight 1.00000E+00 volume 5.70036E+09 ppm1 1.632 ppm2 0.839
ASSI { 2631}
(( segid A and resid 44 and name HB1 ))
( segid A and resid 25 and name HG2#)
5.000 3.200 0.000 peak 2631 weight 1.00000E+00 volume 1.68490E+07 ppm1 0.959 ppm2 0.759
ASSI { 2221}
(( segid A and resid 81 and name HB2 ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 2221 weight 1.00000E+00 volume 1.51078E+08 ppm1 3.304 ppm2 0.897
ASSI { 1165}
( segid A and resid 55 and name HG1#)
(( segid A and resid 65 and name HA ))
6.000 4.200 0.000 peak 1165 weight 1.00000E+00 volume 1.58480E+08 ppm1 0.858 ppm2 4.697
ASSI { 1566}
(( segid A and resid 24 and name HB1 ))
(( segid A and resid 56 and name HB2 ))
6.000 4.200 0.000 peak 1566 weight 1.00000E+00 volume 2.46010E+08 ppm1 2.440 ppm2 3.976
ASSI { 1692}
(( segid A and resid 28 and name HG1 ))
(( segid A and resid 28 and name HA ))
4.000 2.200 0.000 peak 1692 weight 1.00000E+00 volume 1.80521E+09 ppm1 4.198 ppm2 2.416
ASSI { 1533}
(( segid A and resid 12 and name HB2 ))
(( segid A and resid 12 and name HD1 ))
5.000 3.200 0.000 peak 1533 weight 1.00000E+00 volume 3.87382E+08 ppm1 1.602 ppm2 3.045
ASSI { 1110}
(( segid A and resid 54 and name HB1 ))
(( segid A and resid 54 and name HB2 ))
2.800 1.000 0.000 peak 1110 weight 1.00000E+00 volume 7.08334E+09 ppm1 3.745 ppm2 3.809
ASSI { 2019}
(( segid A and resid 34 and name HA1 ))
(( segid A and resid 34 and name HA2 ))
4.000 2.200 0.000 peak 2019 weight 1.00000E+00 volume 3.41324E+09 ppm1 4.066 ppm2 4.473
ASSI { 1216}
(( segid A and resid 64 and name HG1 ))
(( segid A and resid 64 and name HA ))
4.000 2.200 0.000 peak 1216 weight 1.00000E+00 volume 7.29237E+08 ppm1 5.479 ppm2 2.309
ASSI { 1071}
( segid A and resid 61 and name HD1#)
(( segid A and resid 56 and name HB1 ))
6.000 4.200 0.000 peak 1071 weight 1.00000E+00 volume 8.13252E+07 ppm1 0.851 ppm2 2.735
ASSI { 2255}
(( segid A and resid 26 and name HB ))
( segid A and resid 26 and name HG2#)
5.000 3.200 0.000 peak 2255 weight 1.00000E+00 volume 1.25254E+09 ppm1 3.982 ppm2 1.028
ASSI { 2470}
(( segid A and resid 46 and name HA1 ))
( segid A and resid 33 and name HD1#)
6.000 4.200 0.000 peak 2470 weight 1.00000E+00 volume 6.97061E+06 ppm1 4.014 ppm2 0.803
ASSI { 1739}
(( segid A and resid 58 and name HB2 ))
(( segid A and resid 58 and name HA ))
4.000 2.200 0.000 peak 1739 weight 1.00000E+00 volume 8.70360E+08 ppm1 3.014 ppm2 4.423
ASSI { 1487}
(( segid A and resid 6 and name HG1 ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 1487 weight 1.00000E+00 volume 1.57101E+09 ppm1 1.509 ppm2 0.799
ASSI { 1772}
(( segid A and resid 57 and name HB2 ))
(( segid A and resid 57 and name HE3 ))
6.000 4.200 0.000 peak 1772 weight 1.00000E+00 volume 8.23480E+08 ppm1 3.319 ppm2 7.306
ASSI { 1658}
(( segid A and resid 22 and name HA1 ))
(( segid A and resid 35 and name HA ))
6.000 4.200 0.000 peak 1658 weight 1.00000E+00 volume 2.67616E+07 ppm1 5.286 ppm2 3.482
ASSI { 2651}
( segid A and resid 44 and name HD2#)
(( segid A and resid 33 and name HA ))
6.000 4.200 0.000 peak 2651 weight 1.00000E+00 volume 1.27930E+06 ppm1 0.560 ppm2 4.703
ASSI { 898}
(( segid A and resid 31 and name HB1 ))
( segid A and resid 31 and name HD# )
5.000 3.200 0.000 peak 898 weight 1.00000E+00 volume 4.84353E+08 ppm1 1.677 ppm2 3.158
ASSI { 144}
(( segid A and resid 27 and name HB2 ))
(( segid A and resid 27 and name HA ))
4.000 2.200 0.000 peak 144 weight 1.00000E+00 volume 1.43815E+09 ppm1 4.711 ppm2 4.845
ASSI { 79}
(( segid A and resid 6 and name HA ))
(( segid A and resid 45 and name HA ))
4.000 2.200 0.000 peak 79 weight 1.00000E+00 volume 1.19257E+09 ppm1 4.732 ppm2 5.150
ASSI { 2877}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 57 and name HZ3 ))
6.000 4.200 0.000 peak 2877 weight 1.00000E+00 volume 1.24427E+06 ppm1 0.227 ppm2 6.813
ASSI { 1099}
(( segid A and resid 61 and name HG11))
( segid A and resid 54 and name HB# )
5.000 3.200 0.000 peak 1099 weight 1.00000E+00 volume 2.55609E+08 ppm1 3.802 ppm2 1.031
ASSI { 2240}
(( segid A and resid 36 and name HB ))
( segid A and resid 23 and name HB# )
5.000 3.200 0.000 peak 2240 weight 1.00000E+00 volume 1.19820E+09 ppm1 1.374 ppm2 1.950
ASSI { 1895}
(( segid A and resid 60 and name HB1 ))
(( segid A and resid 60 and name HA ))
5.000 3.200 0.000 peak 1895 weight 1.00000E+00 volume 8.34151E+08 ppm1 1.478 ppm2 4.625
! ASSI { 1183}
! (( segid A and resid 61 and name HG11))
! (( segid A and resid 24 and name HA ))
!
! 6.000 4.200 0.000 peak 1183 weight 1.00000E+00 volume 5.73304E+07 ppm1 4.952 ppm2 1.029
ASSI { 1704}
( segid A and resid 32 and name HB# )
(( segid A and resid 32 and name HA ))
4.000 2.200 0.000 peak 1704 weight 1.00000E+00 volume 1.26056E+09 ppm1 4.426 ppm2 2.103
ASSI { 1679}
( segid A and resid 35 and name HG# )
(( segid A and resid 22 and name HA1 ))
6.000 4.200 0.000 peak 1679 weight 1.00000E+00 volume 8.16520E+07 ppm1 2.315 ppm2 3.506
ASSI { 1176}
(( segid A and resid 42 and name HA ))
(( segid A and resid 41 and name HB1 ))
6.000 4.200 0.000 peak 1176 weight 1.00000E+00 volume 1.46484E+08 ppm1 4.993 ppm2 1.605
ASSI { 2481}
(( segid A and resid 21 and name HB1 ))
( segid A and resid 37 and name HB# )
6.000 4.200 0.000 peak 2481 weight 1.00000E+00 volume 1.41268E+06 ppm1 2.922 ppm2 1.502
ASSI { 1832}
(( segid A and resid 38 and name HB1 ))
( segid A and resid 39 and name HG# )
5.000 3.200 0.000 peak 1832 weight 1.00000E+00 volume 4.75537E+08 ppm1 2.785 ppm2 2.196
ASSI { 1573}
( segid A and resid 61 and name HD1#)
(( segid A and resid 56 and name HB2 ))
6.000 4.200 0.000 peak 1573 weight 1.00000E+00 volume 4.32672E+07 ppm1 2.435 ppm2 0.855
ASSI { 2232}
( segid A and resid 21 and name HD# )
(( segid A and resid 22 and name HA1 ))
6.000 4.200 0.000 peak 2232 weight 1.00000E+00 volume 9.31208E+07 ppm1 3.494 ppm2 7.046
ASSI { 1818}
( segid A and resid 35 and name HG# )
(( segid A and resid 24 and name HB2 ))
6.000 4.200 0.000 peak 1818 weight 1.00000E+00 volume 1.84930E+09 ppm1 3.886 ppm2 2.352
ASSI { 2325}
(( segid A and resid 80 and name HB1 ))
(( segid A and resid 80 and name HG1 ))
4.000 2.200 0.000 peak 2325 weight 1.00000E+00 volume 5.51715E+08 ppm1 1.997 ppm2 1.853
ASSI { 1478}
(( segid A and resid 6 and name HA ))
( segid A and resid 6 and name HD# )
6.000 4.200 0.000 peak 1478 weight 1.00000E+00 volume 1.53629E+08 ppm1 5.147 ppm2 3.090
ASSI { 2650}
(( segid A and resid 44 and name HB1 ))
( segid A and resid 44 and name HD1#)
5.000 3.200 0.000 peak 2650 weight 1.00000E+00 volume 2.45272E+07 ppm1 0.506 ppm2 0.969
ASSI { 1020}
(( segid A and resid 10 and name HA ))
( segid A and resid 10 and name HG2#)
5.000 3.200 0.000 peak 1020 weight 1.00000E+00 volume 4.00284E+08 ppm1 0.726 ppm2 4.297
ASSI { 795}
(( segid A and resid 81 and name HB1 ))
( segid A and resid 65 and name HG2#)
5.000 3.200 0.000 peak 795 weight 1.00000E+00 volume 4.67215E+08 ppm1 0.720 ppm2 2.650
ASSI { 1519}
(( segid A and resid 12 and name HA ))
(( segid A and resid 12 and name HD2 ))
4.000 2.200 0.000 peak 1519 weight 1.00000E+00 volume 7.39492E+08 ppm1 4.913 ppm2 3.212
ASSI { 1671}
(( segid A and resid 35 and name HG1 ))
(( segid A and resid 35 and name HG2 ))
2.500 0.700 0.000 peak 1671 weight 1.00000E+00 volume 2.23660E+10 ppm1 2.358 ppm2 2.323
ASSI { 2550}
(( segid A and resid 49 and name HG2 ))
(( segid A and resid 49 and name HD1 ))
5.000 3.200 0.000 peak 2550 weight 1.00000E+00 volume 6.48106E+06 ppm1 1.717 ppm2 4.025
ASSI { 1053}
(( segid A and resid 33 and name HA ))
( segid A and resid 33 and name HD2#)
5.000 3.200 0.000 peak 1053 weight 1.00000E+00 volume 1.70376E+09 ppm1 4.687 ppm2 1.785
ASSI { 2365}
(( segid A and resid 21 and name HB1 ))
(( segid A and resid 20 and name HA ))
6.000 4.200 0.000 peak 2365 weight 1.00000E+00 volume 1.27553E+08 ppm1 4.145 ppm2 2.911
ASSI { 1369}
( segid A and resid 21 and name HD# )
( segid A and resid 37 and name HB# )
6.000 4.200 0.000 peak 1369 weight 1.00000E+00 volume 8.07596E+07 ppm1 7.036 ppm2 1.495
ASSI { 2776}
(( segid A and resid 10 and name HA ))
(( segid A and resid 41 and name HB1 ))
6.000 4.200 0.000 peak 2776 weight 1.00000E+00 volume 1.52843E+06 ppm1 1.633 ppm2 4.299
ASSI { 874}
(( segid A and resid 35 and name HB1 ))
(( segid A and resid 37 and name HA ))
6.000 4.200 0.000 peak 874 weight 1.00000E+00 volume 1.93814E+08 ppm1 4.201 ppm2 1.854
ASSI { 1131}
( segid A and resid 25 and name HG1#)
( segid A and resid 44 and name HD1#)
5.000 3.200 0.000 peak 1131 weight 1.00000E+00 volume 1.02088E+09 ppm1 0.672 ppm2 0.514
ASSI { 936}
(( segid A and resid 57 and name HA ))
(( segid A and resid 57 and name HE3 ))
6.000 4.200 0.000 peak 936 weight 1.00000E+00 volume 3.77367E+08 ppm1 4.967 ppm2 7.299
ASSI { 2519}
(( segid A and resid 49 and name HG1 ))
(( segid A and resid 49 and name HG2 ))
4.000 2.200 0.000 peak 2519 weight 1.00000E+00 volume 3.23218E+07 ppm1 2.226 ppm2 1.709
ASSI { 1359}
( segid A and resid 13 and name HD# )
(( segid A and resid 57 and name HH2 ))
6.000 4.200 0.000 peak 1359 weight 1.00000E+00 volume 4.35034E+08 ppm1 6.981 ppm2 1.069
ASSI { 902}
(( segid A and resid 31 and name HA ))
(( segid A and resid 31 and name HB1 ))
4.000 2.200 0.000 peak 902 weight 1.00000E+00 volume 8.50927E+08 ppm1 1.679 ppm2 4.381
ASSI { 2484}
(( segid A and resid 10 and name HA ))
(( segid A and resid 41 and name HA ))
4.000 2.200 0.000 peak 2484 weight 1.00000E+00 volume 1.74358E+07 ppm1 4.300 ppm2 4.683
ASSI { 1623}
(( segid A and resid 40 and name HA1 ))
( segid A and resid 18 and name HG# )
5.000 3.200 0.000 peak 1623 weight 1.00000E+00 volume 3.63763E+08 ppm1 2.260 ppm2 3.231
ASSI { 736}
( segid A and resid 82 and name HG2#)
(( segid A and resid 82 and name HA ))
5.000 3.200 0.000 peak 736 weight 1.00000E+00 volume 9.99687E+08 ppm1 1.288 ppm2 4.940
ASSI { 1061}
( segid A and resid 36 and name HG1#)
(( segid A and resid 36 and name HA ))
5.000 3.200 0.000 peak 1061 weight 1.00000E+00 volume 2.18073E+09 ppm1 3.841 ppm2 0.694
ASSI { 2717}
(( segid A and resid 52 and name HA ))
(( segid A and resid 51 and name HG1 ))
6.000 4.200 0.000 peak 2717 weight 1.00000E+00 volume 3.48157E+06 ppm1 5.078 ppm2 2.547
ASSI { 1968}
(( segid A and resid 13 and name HB1 ))
(( segid A and resid 13 and name HB2 ))
4.000 2.200 0.000 peak 1968 weight 1.00000E+00 volume 7.19738E+09 ppm1 1.929 ppm2 1.928
ASSI { 1969}
( segid A and resid 13 and name HD1#)
(( segid A and resid 13 and name HB1 ))
6.000 4.200 0.000 peak 1969 weight 1.00000E+00 volume 3.64884E+08 ppm1 1.930 ppm2 1.082
ASSI { 978}
( segid A and resid 53 and name HD2#)
( segid A and resid 53 and name HD1#)
5.000 3.200 0.000 peak 978 weight 1.00000E+00 volume 1.44549E+09 ppm1 0.699 ppm2 0.470
ASSI { 2074}
(( segid A and resid 48 and name HA ))
(( segid A and resid 48 and name HB ))
5.000 3.200 0.000 peak 2074 weight 1.00000E+00 volume 4.51130E+08 ppm1 3.924 ppm2 4.681
ASSI { 1674}
(( segid A and resid 35 and name HG1 ))
( segid A and resid 35 and name HB# )
4.000 2.200 0.000 peak 1674 weight 1.00000E+00 volume 1.35166E+09 ppm1 2.317 ppm2 1.834
ASSI { 1314}
(( segid A and resid 81 and name HB1 ))
( segid A and resid 13 and name HD1#)
6.000 4.200 0.000 peak 1314 weight 1.00000E+00 volume 3.40157E+08 ppm1 1.083 ppm2 2.648
ASSI { 1226}
( segid A and resid 61 and name HG2#)
(( segid A and resid 64 and name HA ))
6.000 4.200 0.000 peak 1226 weight 1.00000E+00 volume 2.78060E+08 ppm1 5.477 ppm2 0.718
ASSI { 2285}
(( segid A and resid 84 and name HB1 ))
(( segid A and resid 84 and name HA ))
4.000 2.200 0.000 peak 2285 weight 1.00000E+00 volume 7.70121E+08 ppm1 4.208 ppm2 1.960
ASSI { 27}
(( segid A and resid 43 and name HB2 ))
(( segid A and resid 43 and name HA ))
5.000 3.200 0.000 peak 27 weight 1.00000E+00 volume 6.16051E+08 ppm1 5.041 ppm2 2.930
ASSI { 840}
(( segid A and resid 63 and name HB1 ))
(( segid A and resid 55 and name HB ))
6.000 4.200 0.000 peak 840 weight 1.00000E+00 volume 4.80480E+07 ppm1 3.389 ppm2 2.381
ASSI { 892}
(( segid A and resid 21 and name HA ))
( segid A and resid 21 and name HE# )
6.000 4.200 0.000 peak 892 weight 1.00000E+00 volume 6.50041E+07 ppm1 3.926 ppm2 7.324
ASSI { 2228}
(( segid A and resid 35 and name HG2 ))
(( segid A and resid 22 and name HA1 ))
6.000 4.200 0.000 peak 2228 weight 1.00000E+00 volume 1.63268E+08 ppm1 3.512 ppm2 2.343
ASSI { 1445}
(( segid A and resid 64 and name HB1 ))
(( segid A and resid 64 and name HG1 ))
4.000 2.200 0.000 peak 1445 weight 1.00000E+00 volume 1.02006E+09 ppm1 2.315 ppm2 1.925
ASSI { 963}
(( segid A and resid 53 and name HB2 ))
(( segid A and resid 65 and name HB ))
5.000 3.200 0.000 peak 963 weight 1.00000E+00 volume 2.57139E+08 ppm1 1.306 ppm2 1.790
ASSI { 105}
(( segid A and resid 24 and name HB1 ))
(( segid A and resid 35 and name HA ))
6.000 4.200 0.000 peak 105 weight 1.00000E+00 volume 8.44726E+07 ppm1 3.987 ppm2 5.292
ASSI { 1178}
( segid A and resid 42 and name HB# )
(( segid A and resid 42 and name HA ))
4.000 2.200 0.000 peak 1178 weight 1.00000E+00 volume 2.02565E+09 ppm1 4.998 ppm2 1.042
ASSI { 1631}
(( segid A and resid 62 and name HB2 ))
(( segid A and resid 57 and name HZ3 ))
6.000 4.200 0.000 peak 1631 weight 1.00000E+00 volume 5.56302E+07 ppm1 0.506 ppm2 6.815
ASSI { 2199}
(( segid A and resid 65 and name HB ))
( segid A and resid 65 and name HG2#)
5.000 3.200 0.000 peak 2199 weight 1.00000E+00 volume 2.76555E+09 ppm1 1.798 ppm2 0.717
OR { 2199}
( segid A and resid 53 and name HD2#)
(( segid A and resid 65 and name HB ))
ASSI { 1087}
(( segid A and resid 61 and name HG11))
( segid A and resid 61 and name HD1#)
4.000 2.200 0.000 peak 1087 weight 1.00000E+00 volume 1.25530E+09 ppm1 1.027 ppm2 0.841
ASSI { 2736}
(( segid A and resid 39 and name HB1 ))
(( segid A and resid 39 and name HB2 ))
2.500 0.700 0.000 peak 2736 weight 1.00000E+00 volume 4.19463E+07 ppm1 2.076 ppm2 2.271
ASSI { 584}
(( segid A and resid 31 and name HB2 ))
(( segid A and resid 27 and name HA ))
5.000 3.200 0.000 peak 584 weight 1.00000E+00 volume 2.52698E+08 ppm1 4.713 ppm2 1.802
ASSI { 1143}
( segid A and resid 42 and name HB# )
( segid A and resid 23 and name HB# )
5.000 3.200 0.000 peak 1143 weight 1.00000E+00 volume 1.17609E+09 ppm1 1.036 ppm2 1.365
ASSI { 756}
(( segid A and resid 56 and name HA ))
( segid A and resid 61 and name HG2#)
6.000 4.200 0.000 peak 756 weight 1.00000E+00 volume 3.47487E+08 ppm1 5.519 ppm2 0.717
ASSI { 1833}
(( segid A and resid 38 and name HB2 ))
( segid A and resid 39 and name HG# )
5.000 3.200 0.000 peak 1833 weight 1.00000E+00 volume 2.47239E+08 ppm1 2.709 ppm2 2.205
ASSI { 2286}
(( segid A and resid 84 and name HB2 ))
(( segid A and resid 84 and name HA ))
4.000 2.200 0.000 peak 2286 weight 1.00000E+00 volume 7.91385E+08 ppm1 4.209 ppm2 1.797
ASSI { 1715}
(( segid A and resid 18 and name HB1 ))
(( segid A and resid 39 and name HA ))
6.000 4.200 0.000 peak 1715 weight 1.00000E+00 volume 1.33920E+08 ppm1 3.856 ppm2 1.838
ASSI { 2633}
(( segid A and resid 44 and name HB1 ))
(( segid A and resid 44 and name HB2 ))
4.000 2.200 0.000 peak 2633 weight 1.00000E+00 volume 2.55348E+07 ppm1 0.954 ppm2 1.692
ASSI { 1521}
(( segid A and resid 12 and name HA ))
(( segid A and resid 18 and name HG1 ))
5.000 3.200 0.000 peak 1521 weight 1.00000E+00 volume 2.70639E+08 ppm1 4.913 ppm2 2.263
ASSI { 655}
(( segid A and resid 18 and name HA ))
(( segid A and resid 20 and name HB1 ))
5.000 3.200 0.000 peak 655 weight 1.00000E+00 volume 2.75667E+09 ppm1 4.963 ppm2 1.724
ASSI { 656}
(( segid A and resid 18 and name HA ))
(( segid A and resid 18 and name HG1 ))
5.000 3.200 0.000 peak 656 weight 1.00000E+00 volume 6.65609E+08 ppm1 4.963 ppm2 2.264
ASSI { 84}
(( segid A and resid 6 and name HA ))
(( segid A and resid 6 and name HG1 ))
5.000 3.200 0.000 peak 84 weight 1.00000E+00 volume 5.37185E+08 ppm1 5.149 ppm2 1.507
! ASSI { 1664}
! ( segid A and resid 25 and name HG1#)
! (( segid A and resid 35 and name HA ))
!
! 6.000 4.200 0.000 peak 1664 weight 1.00000E+00 volume 4.17902E+08 ppm1 5.284 ppm2 0.662
ASSI { 1531}
(( segid A and resid 12 and name HB2 ))
(( segid A and resid 12 and name HD2 ))
5.000 3.200 0.000 peak 1531 weight 1.00000E+00 volume 1.98822E+08 ppm1 1.602 ppm2 3.211
ASSI { 1416}
(( segid A and resid 78 and name HB2 ))
(( segid A and resid 78 and name HA ))
5.000 3.200 0.000 peak 1416 weight 1.00000E+00 volume 5.13652E+08 ppm1 1.703 ppm2 5.010
ASSI { 982}
(( segid A and resid 53 and name HB1 ))
( segid A and resid 53 and name HD1#)
4.000 2.200 0.000 peak 982 weight 1.00000E+00 volume 1.70958E+09 ppm1 0.468 ppm2 1.544
ASSI { 2527}
(( segid A and resid 49 and name HG1 ))
(( segid A and resid 49 and name HD1 ))
5.000 3.200 0.000 peak 2527 weight 1.00000E+00 volume 1.04398E+07 ppm1 2.225 ppm2 4.003
ASSI { 2068}
(( segid A and resid 49 and name HG1 ))
(( segid A and resid 48 and name HA ))
5.000 3.200 0.000 peak 2068 weight 1.00000E+00 volume 2.24622E+08 ppm1 4.680 ppm2 2.219
ASSI { 767}
( segid A and resid 25 and name HG1#)
(( segid A and resid 25 and name HB ))
4.000 2.200 0.000 peak 767 weight 1.00000E+00 volume 1.92091E+09 ppm1 0.671 ppm2 1.743
ASSI { 2465}
(( segid A and resid 46 and name HA1 ))
(( segid A and resid 46 and name HA2 ))
4.000 2.200 0.000 peak 2465 weight 1.00000E+00 volume 4.60626E+07 ppm1 3.709 ppm2 4.009
ASSI { 2775}
(( segid A and resid 41 and name HB1 ))
(( segid A and resid 41 and name HA ))
5.000 3.200 0.000 peak 2775 weight 1.00000E+00 volume 1.16712E+07 ppm1 1.636 ppm2 4.684
ASSI { 2075}
( segid A and resid 48 and name HG2#)
(( segid A and resid 48 and name HB ))
5.000 3.200 0.000 peak 2075 weight 1.00000E+00 volume 2.49782E+09 ppm1 3.922 ppm2 1.177
ASSI { 985}
(( segid A and resid 57 and name HZ2 ))
( segid A and resid 13 and name HD1#)
6.000 4.200 0.000 peak 985 weight 1.00000E+00 volume 2.22076E+08 ppm1 1.083 ppm2 7.417
ASSI { 783}
(( segid A and resid 18 and name HA ))
( segid A and resid 36 and name HG# )
6.000 4.200 0.000 peak 783 weight 1.00000E+00 volume 4.77067E+08 ppm1 0.690 ppm2 4.984
ASSI { 104}
(( segid A and resid 24 and name HB2 ))
(( segid A and resid 24 and name HA ))
4.000 2.200 0.000 peak 104 weight 1.00000E+00 volume 1.08011E+09 ppm1 3.884 ppm2 4.945
ASSI { 1594}
(( segid A and resid 18 and name HB1 ))
(( segid A and resid 18 and name HB2 ))
4.000 2.200 0.000 peak 1594 weight 1.00000E+00 volume 9.72903E+08 ppm1 1.876 ppm2 1.810
ASSI { 1632}
(( segid A and resid 62 and name HB2 ))
(( segid A and resid 57 and name HH2 ))
6.000 4.200 0.000 peak 1632 weight 1.00000E+00 volume 4.00344E+07 ppm1 0.506 ppm2 6.983
ASSI { 2201}
(( segid A and resid 53 and name HB2 ))
( segid A and resid 65 and name HG2#)
5.000 3.200 0.000 peak 2201 weight 1.00000E+00 volume 3.50577E+09 ppm1 0.721 ppm2 1.312
ASSI { 1486}
(( segid A and resid 6 and name HB1 ))
(( segid A and resid 6 and name HG1 ))
2.800 1.000 0.000 peak 1486 weight 1.00000E+00 volume 9.94628E+09 ppm1 1.510 ppm2 1.755
ASSI { 1614}
( segid A and resid 18 and name HG# )
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 1614 weight 1.00000E+00 volume 1.38599E+08 ppm1 2.267 ppm2 0.894
ASSI { 2400}
(( segid A and resid 6 and name HB1 ))
(( segid A and resid 45 and name HB2 ))
6.000 4.200 0.000 peak 2400 weight 1.00000E+00 volume 3.36225E+06 ppm1 3.632 ppm2 1.746
ASSI { 1791}
(( segid A and resid 20 and name HB1 ))
(( segid A and resid 20 and name HD2 ))
6.000 4.200 0.000 peak 1791 weight 1.00000E+00 volume 1.56115E+08 ppm1 1.299 ppm2 1.638
ASSI { 1390}
(( segid A and resid 66 and name HB2 ))
(( segid A and resid 66 and name HA ))
4.000 2.200 0.000 peak 1390 weight 1.00000E+00 volume 3.45471E+09 ppm1 5.122 ppm2 2.551
ASSI { 1062}
(( segid A and resid 61 and name HG11))
(( segid A and resid 61 and name HA ))
5.000 3.200 0.000 peak 1062 weight 1.00000E+00 volume 1.06083E+09 ppm1 3.881 ppm2 1.035
ASSI { 2370}
(( segid A and resid 20 and name HB2 ))
(( segid A and resid 20 and name HA ))
4.000 2.200 0.000 peak 2370 weight 1.00000E+00 volume 1.27136E+09 ppm1 4.144 ppm2 1.860
ASSI { 1009}
(( segid A and resid 10 and name HB ))
( segid A and resid 10 and name HG2#)
4.000 2.200 0.000 peak 1009 weight 1.00000E+00 volume 2.36116E+09 ppm1 1.683 ppm2 0.763
ASSI { 1817}
(( segid A and resid 24 and name HB2 ))
(( segid A and resid 56 and name HB2 ))
5.000 3.200 0.000 peak 1817 weight 1.00000E+00 volume 1.86628E+08 ppm1 3.884 ppm2 2.428
ASSI { 1719}
(( segid A and resid 57 and name HD1 ))
(( segid A and resid 57 and name HB1 ))
6.000 4.200 0.000 peak 1719 weight 1.00000E+00 volume 7.69462E+07 ppm1 7.192 ppm2 3.719
ASSI { 1582}
(( segid A and resid 51 and name HB2 ))
(( segid A and resid 66 and name HA ))
6.000 4.200 0.000 peak 1582 weight 1.00000E+00 volume 8.22307E+07 ppm1 5.125 ppm2 1.936
ASSI { 1841}
(( segid A and resid 40 and name HA2 ))
(( segid A and resid 18 and name HG1 ))
6.000 4.200 0.000 peak 1841 weight 1.00000E+00 volume 2.94093E+08 ppm1 3.987 ppm2 2.267
ASSI { 2062}
(( segid A and resid 51 and name HA ))
(( segid A and resid 51 and name HB2 ))
5.000 3.200 0.000 peak 2062 weight 1.00000E+00 volume 1.26655E+09 ppm1 4.542 ppm2 1.917
ASSI { 85}
(( segid A and resid 6 and name HG1 ))
(( segid A and resid 45 and name HA ))
5.000 3.200 0.000 peak 85 weight 1.00000E+00 volume 5.77569E+08 ppm1 4.731 ppm2 1.511
ASSI { 1654}
(( segid A and resid 35 and name HG2 ))
(( segid A and resid 35 and name HA ))
5.000 3.200 0.000 peak 1654 weight 1.00000E+00 volume 1.61503E+08 ppm1 2.364 ppm2 5.283
ASSI { 37}
(( segid A and resid 13 and name HA ))
( segid A and resid 13 and name HB# )
4.000 2.200 0.000 peak 37 weight 1.00000E+00 volume 2.69075E+09 ppm1 5.038 ppm2 1.900
ASSI { 745}
( segid A and resid 42 and name HB# )
(( segid A and resid 36 and name HA ))
5.000 3.200 0.000 peak 745 weight 1.00000E+00 volume 9.97642E+08 ppm1 3.840 ppm2 1.039
OR { 745}
( segid A and resid 55 and name HG2#)
(( segid A and resid 36 and name HA ))
ASSI { 1721}
(( segid A and resid 58 and name HB2 ))
(( segid A and resid 57 and name HD1 ))
6.000 4.200 0.000 peak 1721 weight 1.00000E+00 volume 8.07061E+07 ppm1 7.191 ppm2 3.022
ASSI { 2135}
(( segid A and resid 44 and name HB2 ))
( segid A and resid 44 and name HD1#)
4.000 2.200 0.000 peak 2135 weight 1.00000E+00 volume 2.08121E+09 ppm1 0.506 ppm2 1.730
ASSI { 881}
(( segid A and resid 38 and name HA ))
(( segid A and resid 21 and name HA ))
6.000 4.200 0.000 peak 881 weight 1.00000E+00 volume 1.98002E+08 ppm1 4.791 ppm2 3.891
ASSI { 1276}
( segid A and resid 21 and name HD# )
( segid A and resid 21 and name HE# )
6.000 4.200 0.000 peak 1276 weight 1.00000E+00 volume 3.87385E+08 ppm1 7.038 ppm2 7.327
ASSI { 2003}
( segid A and resid 32 and name HB# )
( segid A and resid 26 and name HG2#)
6.000 4.200 0.000 peak 2003 weight 1.00000E+00 volume 1.50164E+08 ppm1 2.107 ppm2 1.030
ASSI { 582}
( segid A and resid 53 and name HD1#)
(( segid A and resid 27 and name HA ))
6.000 4.200 0.000 peak 582 weight 1.00000E+00 volume 7.94272E+07 ppm1 4.713 ppm2 0.469
ASSI { 941}
(( segid A and resid 53 and name HA ))
( segid A and resid 53 and name HD2#)
4.000 2.200 0.000 peak 941 weight 1.00000E+00 volume 7.35312E+09 ppm1 4.983 ppm2 0.712
ASSI { 106}
(( segid A and resid 24 and name HB2 ))
(( segid A and resid 35 and name HA ))
6.000 4.200 0.000 peak 106 weight 1.00000E+00 volume 8.24368E+07 ppm1 3.883 ppm2 5.287
ASSI { 1720}
(( segid A and resid 57 and name HD1 ))
(( segid A and resid 57 and name HB2 ))
5.000 3.200 0.000 peak 1720 weight 1.00000E+00 volume 2.24293E+08 ppm1 7.191 ppm2 3.326
ASSI { 23}
( segid A and resid 21 and name HD# )
(( segid A and resid 37 and name HA ))
6.000 4.200 0.000 peak 23 weight 1.00000E+00 volume 5.17747E+08 ppm1 4.197 ppm2 7.043
ASSI { 2491}
(( segid A and resid 80 and name HD2 ))
(( segid A and resid 80 and name HA ))
5.000 3.200 0.000 peak 2491 weight 1.00000E+00 volume 6.69947E+06 ppm1 3.819 ppm2 4.882
ASSI { 1497}
( segid A and resid 6 and name HB# )
(( segid A and resid 6 and name HD2 ))
4.000 2.200 0.000 peak 1497 weight 1.00000E+00 volume 1.46869E+09 ppm1 3.136 ppm2 1.732
ASSI { 1655}
(( segid A and resid 35 and name HG1 ))
(( segid A and resid 35 and name HA ))
5.000 3.200 0.000 peak 1655 weight 1.00000E+00 volume 2.87207E+08 ppm1 2.319 ppm2 5.281
ASSI { 2017}
(( segid A and resid 65 and name HA ))
(( segid A and resid 81 and name HB2 ))
6.000 4.200 0.000 peak 2017 weight 1.00000E+00 volume 3.35616E+07 ppm1 4.705 ppm2 3.300
ASSI { 2672}
( segid A and resid 44 and name HD1#)
(( segid A and resid 25 and name HB ))
6.000 4.200 0.000 peak 2672 weight 1.00000E+00 volume 9.02857E+06 ppm1 1.745 ppm2 0.501
ASSI { 890}
( segid A and resid 36 and name HG2#)
(( segid A and resid 21 and name HA ))
6.000 4.200 0.000 peak 890 weight 1.00000E+00 volume 4.19721E+08 ppm1 3.932 ppm2 0.681
ASSI { 1844}
(( segid A and resid 40 and name HA1 ))
(( segid A and resid 18 and name HG1 ))
6.000 4.200 0.000 peak 1844 weight 1.00000E+00 volume 1.17825E+08 ppm1 3.241 ppm2 2.258
ASSI { 791}
(( segid A and resid 65 and name HB ))
( segid A and resid 65 and name HG2#)
4.000 2.200 0.000 peak 791 weight 1.00000E+00 volume 8.17673E+09 ppm1 0.719 ppm2 1.794
ASSI { 753}
(( segid A and resid 56 and name HA ))
(( segid A and resid 61 and name HB ))
6.000 4.200 0.000 peak 753 weight 1.00000E+00 volume 2.60690E+08 ppm1 5.518 ppm2 1.635
ASSI { 1470}
( segid A and resid 55 and name HG2#)
(( segid A and resid 64 and name HG2 ))
6.000 4.200 0.000 peak 1470 weight 1.00000E+00 volume 3.58173E+08 ppm1 1.079 ppm2 2.103
ASSI { 951}
( segid A and resid 53 and name HD2#)
(( segid A and resid 53 and name HG ))
4.000 2.200 0.000 peak 951 weight 1.00000E+00 volume 1.66158E+09 ppm1 0.700 ppm2 1.548
OR { 951}
(( segid A and resid 53 and name HB1 ))
( segid A and resid 53 and name HD2#)
ASSI { 2724}
( segid A and resid 53 and name HD1#)
(( segid A and resid 55 and name HA ))
6.000 4.200 0.000 peak 2724 weight 1.00000E+00 volume 1.54784E+06 ppm1 5.089 ppm2 0.478
ASSI { 2156}
(( segid A and resid 71 and name HA ))
( segid A and resid 71 and name HB# )
4.000 2.200 0.000 peak 2156 weight 1.00000E+00 volume 2.77785E+09 ppm1 4.302 ppm2 1.226
ASSI { 1200}
(( segid A and resid 26 and name HA ))
(( segid A and resid 32 and name HG1 ))
6.000 4.200 0.000 peak 1200 weight 1.00000E+00 volume 9.49305E+07 ppm1 5.431 ppm2 2.318
ASSI { 88}
(( segid A and resid 65 and name HA ))
(( segid A and resid 81 and name HA ))
5.000 3.200 0.000 peak 88 weight 1.00000E+00 volume 5.21686E+08 ppm1 4.701 ppm2 5.127
ASSI { 2312}
(( segid A and resid 79 and name HA ))
(( segid A and resid 80 and name HG2 ))
5.000 3.200 0.000 peak 2312 weight 1.00000E+00 volume 1.80855E+08 ppm1 2.205 ppm2 5.117
OR { 2312}
(( segid A and resid 81 and name HA ))
(( segid A and resid 80 and name HG2 ))
ASSI { 2190}
( segid A and resid 53 and name HD1#)
(( segid A and resid 47 and name HA ))
6.000 4.200 0.000 peak 2190 weight 1.00000E+00 volume 1.11640E+08 ppm1 3.965 ppm2 0.479
ASSI { 1441}
(( segid A and resid 64 and name HG1 ))
(( segid A and resid 61 and name HG11))
6.000 4.200 0.000 peak 1441 weight 1.00000E+00 volume 2.05406E+08 ppm1 2.316 ppm2 1.080
ASSI { 1182}
( segid A and resid 35 and name HB# )
(( segid A and resid 24 and name HA ))
5.000 3.200 0.000 peak 1182 weight 1.00000E+00 volume 3.63803E+08 ppm1 4.949 ppm2 1.827
ASSI { 766}
( segid A and resid 25 and name HG1#)
( segid A and resid 55 and name HG2#)
5.000 3.200 0.000 peak 766 weight 1.00000E+00 volume 1.43157E+09 ppm1 0.672 ppm2 1.038
ASSI { 761}
( segid A and resid 61 and name HD1#)
(( segid A and resid 61 and name HA ))
6.000 4.200 0.000 peak 761 weight 1.00000E+00 volume 3.56735E+08 ppm1 3.883 ppm2 0.838
ASSI { 1166}
( segid A and resid 55 and name HG1#)
(( segid A and resid 55 and name HA ))
4.000 2.200 0.000 peak 1166 weight 1.00000E+00 volume 1.83286E+09 ppm1 0.859 ppm2 5.089
ASSI { 2664}
( segid A and resid 55 and name HG2#)
(( segid A and resid 25 and name HA ))
6.000 4.200 0.000 peak 2664 weight 1.00000E+00 volume 7.35871E+06 ppm1 5.121 ppm2 1.034
ASSI { 1668}
( segid A and resid 35 and name HG# )
(( segid A and resid 35 and name HB1 ))
5.000 3.200 0.000 peak 1668 weight 1.00000E+00 volume 1.01241E+09 ppm1 1.814 ppm2 2.337
ASSI { 2032}
(( segid A and resid 34 and name HA1 ))
( segid A and resid 42 and name HB# )
6.000 4.200 0.000 peak 2032 weight 1.00000E+00 volume 2.14958E+08 ppm1 4.051 ppm2 1.081
ASSI { 1482}
( segid A and resid 6 and name HB# )
(( segid A and resid 6 and name HG1 ))
4.000 2.200 0.000 peak 1482 weight 1.00000E+00 volume 1.58079E+09 ppm1 1.763 ppm2 1.515
ASSI { 2248}
(( segid A and resid 36 and name HB ))
( segid A and resid 42 and name HB# )
6.000 4.200 0.000 peak 2248 weight 1.00000E+00 volume 1.44484E+08 ppm1 1.954 ppm2 1.038
ASSI { 76}
( segid A and resid 35 and name HB# )
(( segid A and resid 35 and name HA ))
4.000 2.200 0.000 peak 76 weight 1.00000E+00 volume 1.34340E+09 ppm1 5.285 ppm2 1.825
ASSI { 1060}
( segid A and resid 61 and name HG2#)
(( segid A and resid 61 and name HA ))
5.000 3.200 0.000 peak 1060 weight 1.00000E+00 volume 2.21795E+09 ppm1 3.882 ppm2 0.716
ASSI { 999}
( segid A and resid 53 and name HD1#)
(( segid A and resid 53 and name HG ))
6.000 4.200 0.000 peak 999 weight 1.00000E+00 volume 9.33409E+08 ppm1 1.563 ppm2 0.472
ASSI { 991}
(( segid A and resid 27 and name HB1 ))
( segid A and resid 53 and name HD1#)
6.000 4.200 0.000 peak 991 weight 1.00000E+00 volume 2.12308E+08 ppm1 0.473 ppm2 3.946
ASSI { 1534}
(( segid A and resid 12 and name HA ))
(( segid A and resid 12 and name HB1 ))
5.000 3.200 0.000 peak 1534 weight 1.00000E+00 volume 7.56225E+08 ppm1 1.673 ppm2 4.906
ASSI { 1157}
( segid A and resid 55 and name HG2#)
( segid A and resid 55 and name HG1#)
5.000 3.200 0.000 peak 1157 weight 1.00000E+00 volume 1.92819E+09 ppm1 0.858 ppm2 1.038
! ASSI { 2157}
! ( segid A and resid 13 and name HD2#)
! (( segid A and resid 71 and name HA ))
!
! 6.000 4.200 0.000 peak 2157 weight 1.00000E+00 volume 5.77387E+08 ppm1 4.302 ppm2 0.889
ASSI { 1908}
( segid A and resid 60 and name HE# )
(( segid A and resid 60 and name HG1 ))
5.000 3.200 0.000 peak 1908 weight 1.00000E+00 volume 3.60366E+08 ppm1 2.858 ppm2 1.187
ASSI { 749}
(( segid A and resid 56 and name HA ))
(( segid A and resid 56 and name HB1 ))
5.000 3.200 0.000 peak 749 weight 1.00000E+00 volume 6.10283E+08 ppm1 5.518 ppm2 2.732
ASSI { 1651}
(( segid A and resid 35 and name HB2 ))
(( segid A and resid 24 and name HA ))
6.000 4.200 0.000 peak 1651 weight 1.00000E+00 volume 1.22533E+08 ppm1 1.846 ppm2 4.964
ASSI { 590}
(( segid A and resid 15 and name HB2 ))
(( segid A and resid 15 and name HA ))
4.000 2.200 0.000 peak 590 weight 1.00000E+00 volume 1.20629E+09 ppm1 4.552 ppm2 2.606
ASSI { 1574}
( segid A and resid 61 and name HG2#)
(( segid A and resid 56 and name HB2 ))
6.000 4.200 0.000 peak 1574 weight 1.00000E+00 volume 5.66204E+07 ppm1 2.433 ppm2 0.701
ASSI { 1498}
( segid A and resid 6 and name HB# )
(( segid A and resid 6 and name HD1 ))
4.000 2.200 0.000 peak 1498 weight 1.00000E+00 volume 1.41622E+09 ppm1 3.046 ppm2 1.733
ASSI { 1711}
(( segid A and resid 39 and name HA ))
(( segid A and resid 39 and name HB2 ))
4.000 2.200 0.000 peak 1711 weight 1.00000E+00 volume 2.38792E+09 ppm1 3.857 ppm2 2.078
ASSI { 1826}
( segid A and resid 25 and name HG1#)
(( segid A and resid 24 and name HB1 ))
6.000 4.200 0.000 peak 1826 weight 1.00000E+00 volume 7.55439E+07 ppm1 3.993 ppm2 0.678
ASSI { 1056}
(( segid A and resid 33 and name HA ))
( segid A and resid 33 and name HD1#)
4.000 2.200 0.000 peak 1056 weight 1.00000E+00 volume 4.11574E+09 ppm1 4.685 ppm2 0.809
ASSI { 2844}
(( segid A and resid 20 and name HB1 ))
( segid A and resid 13 and name HD2#)
5.000 3.200 0.000 peak 2844 weight 1.00000E+00 volume 1.65367E+07 ppm1 1.621 ppm2 0.966
OR { 2844}
(( segid A and resid 20 and name HB1 ))
(( segid A and resid 60 and name HG2 ))
ASSI { 1673}
(( segid A and resid 35 and name HG2 ))
( segid A and resid 35 and name HB# )
4.000 2.200 0.000 peak 1673 weight 1.00000E+00 volume 1.81566E+09 ppm1 2.366 ppm2 1.834
ASSI { 2058}
(( segid A and resid 51 and name HA ))
(( segid A and resid 51 and name HG2 ))
4.000 2.200 0.000 peak 2058 weight 1.00000E+00 volume 1.56563E+09 ppm1 4.541 ppm2 2.451
ASSI { 1678}
(( segid A and resid 35 and name HG1 ))
(( segid A and resid 24 and name HB2 ))
6.000 4.200 0.000 peak 1678 weight 1.00000E+00 volume 9.34589E+07 ppm1 2.304 ppm2 3.876
ASSI { 2087}
(( segid A and resid 49 and name HB1 ))
(( segid A and resid 48 and name HA ))
6.000 4.200 0.000 peak 2087 weight 1.00000E+00 volume 2.67383E+08 ppm1 4.676 ppm2 2.493
ASSI { 2532}
(( segid A and resid 49 and name HA ))
(( segid A and resid 49 and name HD1 ))
5.000 3.200 0.000 peak 2532 weight 1.00000E+00 volume 5.21607E+06 ppm1 3.880 ppm2 4.052
ASSI { 604}
(( segid A and resid 57 and name HB1 ))
(( segid A and resid 57 and name HA ))
4.000 2.200 0.000 peak 604 weight 1.00000E+00 volume 1.02443E+09 ppm1 4.968 ppm2 3.719
ASSI { 654}
( segid A and resid 18 and name HB# )
(( segid A and resid 18 and name HA ))
4.000 2.200 0.000 peak 654 weight 1.00000E+00 volume 7.32807E+09 ppm1 4.961 ppm2 1.829
ASSI { 2371}
(( segid A and resid 20 and name HB1 ))
(( segid A and resid 20 and name HA ))
4.000 2.200 0.000 peak 2371 weight 1.00000E+00 volume 8.13931E+08 ppm1 4.145 ppm2 1.616
ASSI { 2469}
(( segid A and resid 46 and name HA2 ))
( segid A and resid 33 and name HD1#)
6.000 4.200 0.000 peak 2469 weight 1.00000E+00 volume 3.72163E+06 ppm1 3.714 ppm2 0.808
ASSI { 87}
(( segid A and resid 6 and name HA ))
( segid A and resid 6 and name HB# )
4.000 2.200 0.000 peak 87 weight 1.00000E+00 volume 1.76710E+09 ppm1 5.150 ppm2 1.746
ASSI { 134}
(( segid A and resid 23 and name HA ))
(( segid A and resid 57 and name HA ))
5.000 3.200 0.000 peak 134 weight 1.00000E+00 volume 2.33787E+08 ppm1 4.720 ppm2 4.972
ASSI { 906}
(( segid A and resid 27 and name HB1 ))
(( segid A and resid 31 and name HB1 ))
6.000 4.200 0.000 peak 906 weight 1.00000E+00 volume 1.03066E+08 ppm1 1.665 ppm2 3.920
ASSI { 11}
(( segid A and resid 43 and name HZ2 ))
(( segid A and resid 43 and name HA ))
5.000 3.200 0.000 peak 11 weight 1.00000E+00 volume 3.04674E+08 ppm1 5.042 ppm2 7.297
ASSI { 716}
(( segid A and resid 22 and name HA1 ))
(( segid A and resid 22 and name HA2 ))
4.000 2.200 0.000 peak 716 weight 1.00000E+00 volume 7.94091E+09 ppm1 4.335 ppm2 3.496
ASSI { 601}
( segid A and resid 42 and name HB# )
(( segid A and resid 23 and name HA ))
6.000 4.200 0.000 peak 601 weight 1.00000E+00 volume 2.22615E+08 ppm1 4.720 ppm2 1.018
ASSI { 1077}
(( segid A and resid 62 and name HG1 ))
( segid A and resid 61 and name HG2#)
6.000 4.200 0.000 peak 1077 weight 1.00000E+00 volume 1.61445E+07 ppm1 0.741 ppm2 0.178
ASSI { 1789}
(( segid A and resid 20 and name HB2 ))
(( segid A and resid 20 and name HD2 ))
5.000 3.200 0.000 peak 1789 weight 1.00000E+00 volume 5.51072E+08 ppm1 1.309 ppm2 1.837
ASSI { 1709}
(( segid A and resid 32 and name HB2 ))
(( segid A and resid 32 and name HA ))
4.000 2.200 0.000 peak 1709 weight 1.00000E+00 volume 2.34802E+09 ppm1 4.428 ppm2 2.030
ASSI { 949}
(( segid A and resid 27 and name HB1 ))
( segid A and resid 53 and name HD2#)
5.000 3.200 0.000 peak 949 weight 1.00000E+00 volume 4.61717E+08 ppm1 0.700 ppm2 3.927
ASSI { 2203}
(( segid A and resid 81 and name HB2 ))
(( segid A and resid 13 and name HA ))
5.000 3.200 0.000 peak 2203 weight 1.00000E+00 volume 3.64421E+08 ppm1 5.035 ppm2 3.303
ASSI { 2358}
(( segid A and resid 80 and name HB1 ))
(( segid A and resid 79 and name HA ))
5.000 3.200 0.000 peak 2358 weight 1.00000E+00 volume 2.61287E+08 ppm1 1.840 ppm2 5.126
OR { 2358}
(( segid A and resid 80 and name HB1 ))
(( segid A and resid 81 and name HA ))
ASSI { 2819}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 57 and name HH2 ))
6.000 4.200 0.000 peak 2819 weight 1.00000E+00 volume 1.89192E+06 ppm1 1.165 ppm2 6.976
ASSI { 977}
( segid A and resid 55 and name HG2#)
( segid A and resid 53 and name HD2#)
6.000 4.200 0.000 peak 977 weight 1.00000E+00 volume 2.60964E+08 ppm1 0.704 ppm2 1.048
ASSI { 2628}
(( segid A and resid 44 and name HB2 ))
( segid A and resid 44 and name HD2#)
6.000 4.200 0.000 peak 2628 weight 1.00000E+00 volume 1.09434E+07 ppm1 1.703 ppm2 0.535
ASSI { 775}
( segid A and resid 25 and name HG1#)
(( segid A and resid 36 and name HA ))
6.000 4.200 0.000 peak 775 weight 1.00000E+00 volume 2.28398E+08 ppm1 0.672 ppm2 3.855
ASSI { 2412}
(( segid A and resid 6 and name HA ))
(( segid A and resid 45 and name HB1 ))
6.000 4.200 0.000 peak 2412 weight 1.00000E+00 volume 3.38246E+06 ppm1 3.750 ppm2 5.145
ASSI { 1977}
(( segid A and resid 13 and name HA ))
(( segid A and resid 13 and name HB1 ))
5.000 3.200 0.000 peak 1977 weight 1.00000E+00 volume 7.24761E+08 ppm1 1.928 ppm2 5.030
ASSI { 2016}
(( segid A and resid 53 and name HB2 ))
(( segid A and resid 65 and name HA ))
6.000 4.200 0.000 peak 2016 weight 1.00000E+00 volume 5.64219E+08 ppm1 4.703 ppm2 1.290
ASSI { 710}
(( segid A and resid 82 and name HB ))
(( segid A and resid 82 and name HA ))
4.000 2.200 0.000 peak 710 weight 1.00000E+00 volume 9.36178E+08 ppm1 4.335 ppm2 4.942
ASSI { 1193}
(( segid A and resid 18 and name HA ))
(( segid A and resid 17 and name HA ))
6.000 4.200 0.000 peak 1193 weight 1.00000E+00 volume 7.22021E+07 ppm1 4.436 ppm2 4.971
ASSI { 809}
(( segid A and resid 21 and name HB1 ))
( segid A and resid 21 and name HD# )
5.000 3.200 0.000 peak 809 weight 1.00000E+00 volume 1.29207E+09 ppm1 2.908 ppm2 7.041
ASSI { 1918}
(( segid A and resid 60 and name HB1 ))
(( segid A and resid 60 and name HG2 ))
4.000 2.200 0.000 peak 1918 weight 1.00000E+00 volume 7.37160E+09 ppm1 1.012 ppm2 1.492
ASSI { 2442}
(( segid A and resid 4 and name HA1 ))
(( segid A and resid 4 and name HA2 ))
4.000 2.200 0.000 peak 2442 weight 1.00000E+00 volume 2.85929E+07 ppm1 3.921 ppm2 3.723
ASSI { 1639}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 62 and name HA ))
5.000 3.200 0.000 peak 1639 weight 1.00000E+00 volume 7.10484E+08 ppm1 4.032 ppm2 1.156
ASSI { 1000}
( segid A and resid 53 and name HD2#)
(( segid A and resid 53 and name HG ))
5.000 3.200 0.000 peak 1000 weight 1.00000E+00 volume 6.89556E+09 ppm1 1.573 ppm2 0.757
ASSI { 1230}
(( segid A and resid 40 and name HA1 ))
(( segid A and resid 18 and name HA ))
6.000 4.200 0.000 peak 1230 weight 1.00000E+00 volume 5.15714E+09 ppm1 4.963 ppm2 3.236
ASSI { 2496}
(( segid A and resid 69 and name HA ))
(( segid A and resid 69 and name HB2 ))
4.000 2.200 0.000 peak 2496 weight 1.00000E+00 volume 2.04611E+07 ppm1 3.858 ppm2 2.092
ASSI { 1824}
(( segid A and resid 61 and name HG11))
(( segid A and resid 24 and name HB2 ))
5.000 3.200 0.000 peak 1824 weight 1.00000E+00 volume 1.41725E+08 ppm1 3.884 ppm2 1.032
ASSI { 42}
(( segid A and resid 54 and name HA ))
(( segid A and resid 64 and name HA ))
4.000 2.200 0.000 peak 42 weight 1.00000E+00 volume 1.29581E+09 ppm1 5.479 ppm2 5.015
ASSI { 2639}
( segid A and resid 44 and name HD2#)
(( segid A and resid 33 and name HB1 ))
6.000 4.200 0.000 peak 2639 weight 1.00000E+00 volume 5.97487E+06 ppm1 0.559 ppm2 1.454
ASSI { 1190}
(( segid A and resid 45 and name HA ))
(( segid A and resid 6 and name HD2 ))
6.000 4.200 0.000 peak 1190 weight 1.00000E+00 volume 5.76951E+07 ppm1 4.734 ppm2 3.110
ASSI { 939}
(( segid A and resid 53 and name HB2 ))
(( segid A and resid 53 and name HA ))
4.000 2.200 0.000 peak 939 weight 1.00000E+00 volume 8.74009E+08 ppm1 4.981 ppm2 1.310
ASSI { 593}
(( segid A and resid 57 and name HB1 ))
(( segid A and resid 23 and name HA ))
5.000 3.200 0.000 peak 593 weight 1.00000E+00 volume 6.08973E+08 ppm1 4.718 ppm2 3.719
ASSI { 1625}
(( segid A and resid 18 and name HA ))
( segid A and resid 18 and name HG# )
5.000 3.200 0.000 peak 1625 weight 1.00000E+00 volume 1.50175E+09 ppm1 2.265 ppm2 4.949
ASSI { 1970}
( segid A and resid 13 and name HD2#)
(( segid A and resid 13 and name HB1 ))
6.000 4.200 0.000 peak 1970 weight 1.00000E+00 volume 4.04005E+08 ppm1 1.928 ppm2 0.892
ASSI { 1909}
( segid A and resid 60 and name HE# )
(( segid A and resid 60 and name HG2 ))
5.000 3.200 0.000 peak 1909 weight 1.00000E+00 volume 2.83177E+08 ppm1 2.861 ppm2 1.012
! ASSI { 2167}
! ( segid A and resid 13 and name HD2#)
! ( segid A and resid 71 and name HB# )
!
! 5.000 3.200 0.000 peak 2167 weight 1.00000E+00 volume 2.95065E+09 ppm1 1.230 ppm2 0.877
ASSI { 2581}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 57 and name HZ3 ))
6.000 4.200 0.000 peak 2581 weight 1.00000E+00 volume 2.14766E+06 ppm1 1.160 ppm2 6.813
ASSI { 952}
(( segid A and resid 53 and name HB2 ))
( segid A and resid 53 and name HD2#)
5.000 3.200 0.000 peak 952 weight 1.00000E+00 volume 7.21412E+08 ppm1 0.701 ppm2 1.314
OR { 952}
(( segid A and resid 53 and name HB2 ))
( segid A and resid 65 and name HG2#)
ASSI { 1653}
(( segid A and resid 35 and name HB1 ))
(( segid A and resid 24 and name HA ))
6.000 4.200 0.000 peak 1653 weight 1.00000E+00 volume 2.46238E+08 ppm1 1.797 ppm2 4.936
ASSI { 2040}
(( segid A and resid 44 and name HA ))
(( segid A and resid 33 and name HB1 ))
6.000 4.200 0.000 peak 2040 weight 1.00000E+00 volume 1.92104E+08 ppm1 4.862 ppm2 1.395
ASSI { 1652}
(( segid A and resid 35 and name HB1 ))
(( segid A and resid 35 and name HA ))
5.000 3.200 0.000 peak 1652 weight 1.00000E+00 volume 1.01784E+09 ppm1 1.808 ppm2 5.283
ASSI { 1523}
(( segid A and resid 12 and name HA ))
(( segid A and resid 12 and name HB2 ))
4.000 2.200 0.000 peak 1523 weight 1.00000E+00 volume 1.88176E+09 ppm1 4.910 ppm2 1.603
ASSI { 651}
(( segid A and resid 18 and name HA ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 651 weight 1.00000E+00 volume 3.67050E+08 ppm1 4.963 ppm2 1.065
ASSI { 1852}
(( segid A and resid 40 and name HA1 ))
(( segid A and resid 40 and name HA2 ))
4.000 2.200 0.000 peak 1852 weight 1.00000E+00 volume 3.82635E+09 ppm1 3.253 ppm2 3.975
ASSI { 86}
(( segid A and resid 6 and name HB1 ))
(( segid A and resid 45 and name HA ))
5.000 3.200 0.000 peak 86 weight 1.00000E+00 volume 9.88270E+08 ppm1 4.732 ppm2 1.742
ASSI { 1302}
(( segid A and resid 57 and name HZ2 ))
(( segid A and resid 57 and name HZ3 ))
6.000 4.200 0.000 peak 1302 weight 1.00000E+00 volume 4.45960E+07 ppm1 7.410 ppm2 6.816
ASSI { 1650}
(( segid A and resid 35 and name HB2 ))
(( segid A and resid 35 and name HA ))
5.000 3.200 0.000 peak 1650 weight 1.00000E+00 volume 9.14117E+08 ppm1 1.843 ppm2 5.282
ASSI { 93}
(( segid A and resid 65 and name HA ))
(( segid A and resid 53 and name HG ))
6.000 4.200 0.000 peak 93 weight 1.00000E+00 volume 1.71870E+08 ppm1 4.705 ppm2 1.529
ASSI { 2852}
(( segid A and resid 20 and name HB2 ))
(( segid A and resid 19 and name HA ))
6.000 4.200 0.000 peak 2852 weight 1.00000E+00 volume 2.38331E+06 ppm1 1.864 ppm2 3.671
ASSI { 1179}
(( segid A and resid 24 and name HA ))
(( segid A and resid 56 and name HB1 ))
6.000 4.200 0.000 peak 1179 weight 1.00000E+00 volume 5.86766E+07 ppm1 4.950 ppm2 2.733
ASSI { 1567}
(( segid A and resid 56 and name HB1 ))
(( segid A and resid 56 and name HB2 ))
4.000 2.200 0.000 peak 1567 weight 1.00000E+00 volume 2.59200E+09 ppm1 2.738 ppm2 2.438
ASSI { 1648}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 62 and name HB2 ))
4.000 2.200 0.000 peak 1648 weight 1.00000E+00 volume 1.21862E+09 ppm1 0.510 ppm2 1.154
ASSI { 2150}
(( segid A and resid 13 and name HA ))
(( segid A and resid 14 and name HA ))
6.000 4.200 0.000 peak 2150 weight 1.00000E+00 volume 5.96905E+07 ppm1 4.069 ppm2 5.026
ASSI { 1797}
(( segid A and resid 20 and name HD2 ))
( segid A and resid 13 and name HD2#)
5.000 3.200 0.000 peak 1797 weight 1.00000E+00 volume 9.19096E+08 ppm1 1.310 ppm2 0.968
ASSI { 1431}
(( segid A and resid 64 and name HB1 ))
(( segid A and resid 64 and name HA ))
5.000 3.200 0.000 peak 1431 weight 1.00000E+00 volume 3.30071E+08 ppm1 1.954 ppm2 5.479
ASSI { 2795}
( segid A and resid 47 and name HG1#)
(( segid A and resid 47 and name HA ))
5.000 3.200 0.000 peak 2795 weight 1.00000E+00 volume 3.23843E+07 ppm1 0.790 ppm2 3.955
ASSI { 1524}
(( segid A and resid 12 and name HA ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 1524 weight 1.00000E+00 volume 1.29792E+08 ppm1 4.913 ppm2 0.889
ASSI { 1106}
( segid A and resid 54 and name HB# )
(( segid A and resid 54 and name HA ))
4.000 2.200 0.000 peak 1106 weight 1.00000E+00 volume 5.36372E+08 ppm1 3.805 ppm2 5.014
ASSI { 2728}
(( segid A and resid 52 and name HA ))
( segid A and resid 52 and name HG2#)
5.000 3.200 0.000 peak 2728 weight 1.00000E+00 volume 3.02435E+07 ppm1 5.074 ppm2 1.087
ASSI { 1338}
(( segid A and resid 19 and name HA ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 1338 weight 1.00000E+00 volume 5.07071E+08 ppm1 3.652 ppm2 0.908
ASSI { 1495}
(( segid A and resid 6 and name HA ))
(( segid A and resid 6 and name HD2 ))
6.000 4.200 0.000 peak 1495 weight 1.00000E+00 volume 1.03830E+08 ppm1 3.136 ppm2 5.156
ASSI { 1473}
( segid A and resid 55 and name HG2#)
(( segid A and resid 55 and name HA ))
4.000 2.200 0.000 peak 1473 weight 1.00000E+00 volume 2.08781E+09 ppm1 1.081 ppm2 5.081
ASSI { 1019}
( segid A and resid 10 and name HG2#)
(( segid A and resid 41 and name HA ))
6.000 4.200 0.000 peak 1019 weight 1.00000E+00 volume 2.61871E+08 ppm1 0.726 ppm2 4.672
ASSI { 1459}
(( segid A and resid 11 and name HA ))
(( segid A and resid 11 and name HB1 ))
5.000 3.200 0.000 peak 1459 weight 1.00000E+00 volume 9.37650E+08 ppm1 5.177 ppm2 1.748
ASSI { 1139}
( segid A and resid 25 and name HG2#)
(( segid A and resid 25 and name HA ))
4.000 2.200 0.000 peak 1139 weight 1.00000E+00 volume 1.51081E+09 ppm1 0.760 ppm2 5.116
ASSI { 169}
(( segid A and resid 65 and name HA ))
(( segid A and resid 64 and name HA ))
6.000 4.200 0.000 peak 169 weight 1.00000E+00 volume 1.48268E+08 ppm1 5.474 ppm2 4.701
ASSI { 2292}
(( segid A and resid 84 and name HB2 ))
( segid A and resid 84 and name HG# )
4.000 2.200 0.000 peak 2292 weight 1.00000E+00 volume 1.48166E+09 ppm1 1.807 ppm2 2.224
ASSI { 678}
(( segid A and resid 43 and name HB1 ))
(( segid A and resid 43 and name HB2 ))
4.000 2.200 0.000 peak 678 weight 1.00000E+00 volume 1.51279E+09 ppm1 2.932 ppm2 3.190
ASSI { 1070}
( segid A and resid 61 and name HG2#)
(( segid A and resid 56 and name HB1 ))
6.000 4.200 0.000 peak 1070 weight 1.00000E+00 volume 4.44197E+07 ppm1 0.733 ppm2 2.745
ASSI { 2133}
( segid A and resid 44 and name HD1#)
( segid A and resid 42 and name HB# )
5.000 3.200 0.000 peak 2133 weight 1.00000E+00 volume 1.52697E+09 ppm1 0.507 ppm2 1.032
ASSI { 957}
(( segid A and resid 53 and name HB2 ))
( segid A and resid 53 and name HD1#)
5.000 3.200 0.000 peak 957 weight 1.00000E+00 volume 6.37425E+08 ppm1 1.311 ppm2 0.470
ASSI { 2841}
(( segid A and resid 21 and name HB1 ))
(( segid A and resid 20 and name HB1 ))
6.000 4.200 0.000 peak 2841 weight 1.00000E+00 volume 1.72903E+06 ppm1 1.622 ppm2 2.914
ASSI { 1565}
(( segid A and resid 24 and name HB1 ))
(( segid A and resid 56 and name HB1 ))
5.000 3.200 0.000 peak 1565 weight 1.00000E+00 volume 4.28734E+08 ppm1 2.739 ppm2 3.981
ASSI { 92}
(( segid A and resid 65 and name HA ))
(( segid A and resid 65 and name HB ))
4.000 2.200 0.000 peak 92 weight 1.00000E+00 volume 8.74901E+08 ppm1 4.702 ppm2 1.794
ASSI { 1234}
(( segid A and resid 42 and name HA ))
(( segid A and resid 37 and name HA ))
6.000 4.200 0.000 peak 1234 weight 1.00000E+00 volume 1.09647E+07 ppm1 4.998 ppm2 4.210
ASSI { 1505}
(( segid A and resid 6 and name HD2 ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 1505 weight 1.00000E+00 volume 2.44939E+07 ppm1 3.155 ppm2 0.766
ASSI { 1322}
(( segid A and resid 57 and name HH2 ))
(( segid A and resid 57 and name HZ3 ))
5.000 3.200 0.000 peak 1322 weight 1.00000E+00 volume 1.81549E+08 ppm1 6.816 ppm2 6.985
ASSI { 2507}
(( segid A and resid 49 and name HB1 ))
( segid A and resid 48 and name HG2#)
6.000 4.200 0.000 peak 2507 weight 1.00000E+00 volume 5.56726E+06 ppm1 2.495 ppm2 1.218
ASSI { 2413}
(( segid A and resid 6 and name HA ))
(( segid A and resid 45 and name HB2 ))
6.000 4.200 0.000 peak 2413 weight 1.00000E+00 volume 2.31067E+06 ppm1 3.628 ppm2 5.166
ASSI { 741}
(( segid A and resid 56 and name HB1 ))
(( segid A and resid 61 and name HA ))
5.000 3.200 0.000 peak 741 weight 1.00000E+00 volume 2.57088E+08 ppm1 3.881 ppm2 2.738
ASSI { 2055}
(( segid A and resid 51 and name HA ))
( segid A and resid 52 and name HG2#)
6.000 4.200 0.000 peak 2055 weight 1.00000E+00 volume 7.33363E+07 ppm1 4.544 ppm2 1.180
ASSI { 2601}
(( segid A and resid 33 and name HB1 ))
( segid A and resid 33 and name HD1#)
5.000 3.200 0.000 peak 2601 weight 1.00000E+00 volume 1.77531E+07 ppm1 1.406 ppm2 0.771
ASSI { 506}
(( segid A and resid 49 and name HA ))
(( segid A and resid 49 and name HD2 ))
6.000 4.200 0.000 peak 506 weight 1.00000E+00 volume 2.38990E+07 ppm1 3.871 ppm2 3.713
ASSI { 1682}
( segid A and resid 35 and name HG# )
(( segid A and resid 22 and name HA2 ))
6.000 4.200 0.000 peak 1682 weight 1.00000E+00 volume 4.29372E+07 ppm1 2.365 ppm2 4.366
ASSI { 1891}
(( segid A and resid 81 and name HA ))
(( segid A and resid 65 and name HB ))
6.000 4.200 0.000 peak 1891 weight 1.00000E+00 volume 2.17582E+08 ppm1 1.802 ppm2 5.118
ASSI { 744}
(( segid A and resid 61 and name HB ))
(( segid A and resid 61 and name HA ))
4.000 2.200 0.000 peak 744 weight 1.00000E+00 volume 9.39520E+08 ppm1 3.882 ppm2 1.623
ASSI { 827}
(( segid A and resid 63 and name HA ))
(( segid A and resid 63 and name HB1 ))
4.000 2.200 0.000 peak 827 weight 1.00000E+00 volume 1.04414E+09 ppm1 3.395 ppm2 4.702
ASSI { 1037}
(( segid A and resid 10 and name HA ))
(( segid A and resid 10 and name HB ))
5.000 3.200 0.000 peak 1037 weight 1.00000E+00 volume 4.72588E+08 ppm1 1.683 ppm2 4.296
ASSI { 1467}
( segid A and resid 55 and name HG2#)
(( segid A and resid 64 and name HA ))
6.000 4.200 0.000 peak 1467 weight 1.00000E+00 volume 2.74246E+08 ppm1 1.081 ppm2 5.473
ASSI { 2665}
( segid A and resid 44 and name HD1#)
(( segid A and resid 25 and name HA ))
6.000 4.200 0.000 peak 2665 weight 1.00000E+00 volume 2.29291E+06 ppm1 5.125 ppm2 0.517
ASSI { 2757}
(( segid A and resid 27 and name HB2 ))
( segid A and resid 53 and name HD2#)
6.000 4.200 0.000 peak 2757 weight 1.00000E+00 volume 9.01712E+06 ppm1 4.852 ppm2 0.716
ASSI { 1503}
(( segid A and resid 6 and name HD1 ))
(( segid A and resid 6 and name HD2 ))
2.800 1.000 0.000 peak 1503 weight 1.00000E+00 volume 1.10152E+10 ppm1 3.134 ppm2 3.050
ASSI { 1394}
(( segid A and resid 66 and name HB1 ))
(( segid A and resid 66 and name HB2 ))
2.800 1.000 0.000 peak 1394 weight 1.00000E+00 volume 9.72917E+09 ppm1 2.655 ppm2 2.554
ASSI { 1690}
(( segid A and resid 28 and name HA ))
(( segid A and resid 28 and name HB1 ))
4.000 2.200 0.000 peak 1690 weight 1.00000E+00 volume 1.81268E+09 ppm1 4.198 ppm2 2.402
ASSI { 1180}
( segid A and resid 35 and name HG# )
(( segid A and resid 24 and name HA ))
5.000 3.200 0.000 peak 1180 weight 1.00000E+00 volume 2.76944E+08 ppm1 4.951 ppm2 2.341
ASSI { 2112}
(( segid A and resid 79 and name HA ))
(( segid A and resid 79 and name HG ))
5.000 3.200 0.000 peak 2112 weight 1.00000E+00 volume 6.91968E+08 ppm1 5.108 ppm2 1.302
ASSI { 2399}
(( segid A and resid 45 and name HB2 ))
(( segid A and resid 6 and name HG1 ))
5.000 3.200 0.000 peak 2399 weight 1.00000E+00 volume 5.28649E+06 ppm1 3.627 ppm2 1.488
ASSI { 90}
(( segid A and resid 49 and name HD1 ))
(( segid A and resid 48 and name HA ))
4.000 2.200 0.000 peak 90 weight 1.00000E+00 volume 1.89931E+09 ppm1 4.681 ppm2 4.030
ASSI { 2027}
(( segid A and resid 34 and name HA1 ))
( segid A and resid 44 and name HD1#)
5.000 3.200 0.000 peak 2027 weight 1.00000E+00 volume 4.60302E+08 ppm1 4.082 ppm2 0.502
ASSI { 95}
(( segid A and resid 63 and name HA ))
(( segid A and resid 81 and name HA ))
5.000 3.200 0.000 peak 95 weight 1.00000E+00 volume 7.57322E+08 ppm1 5.135 ppm2 4.699
ASSI { 750}
(( segid A and resid 56 and name HA ))
(( segid A and resid 56 and name HB2 ))
4.000 2.200 0.000 peak 750 weight 1.00000E+00 volume 7.60055E+08 ppm1 5.518 ppm2 2.440
ASSI { 1057}
(( segid A and resid 78 and name HB1 ))
(( segid A and resid 78 and name HA ))
4.000 2.200 0.000 peak 1057 weight 1.00000E+00 volume 1.34940E+09 ppm1 5.012 ppm2 1.457
ASSI { 2673}
( segid A and resid 55 and name HG2#)
(( segid A and resid 25 and name HB ))
6.000 4.200 0.000 peak 2673 weight 1.00000E+00 volume 2.24526E+06 ppm1 1.748 ppm2 1.020
ASSI { 1975}
(( segid A and resid 13 and name HB1 ))
(( segid A and resid 17 and name HB1 ))
6.000 4.200 0.000 peak 1975 weight 1.00000E+00 volume 3.76189E+07 ppm1 1.931 ppm2 4.050
ASSI { 1819}
( segid A and resid 35 and name HG# )
(( segid A and resid 24 and name HB1 ))
5.000 3.200 0.000 peak 1819 weight 1.00000E+00 volume 3.25549E+08 ppm1 3.989 ppm2 2.352
ASSI { 1657}
(( segid A and resid 35 and name HG2 ))
(( segid A and resid 24 and name HA ))
6.000 4.200 0.000 peak 1657 weight 1.00000E+00 volume 3.10678E+08 ppm1 2.367 ppm2 4.943
ASSI { 2755}
(( segid A and resid 31 and name HB1 ))
(( segid A and resid 27 and name HA ))
6.000 4.200 0.000 peak 2755 weight 1.00000E+00 volume 1.22188E+06 ppm1 1.673 ppm2 4.719
ASSI { 1583}
(( segid A and resid 51 and name HB1 ))
(( segid A and resid 66 and name HA ))
6.000 4.200 0.000 peak 1583 weight 1.00000E+00 volume 9.22604E+07 ppm1 5.127 ppm2 1.803
ASSI { 609}
(( segid A and resid 27 and name HB2 ))
(( segid A and resid 31 and name HB2 ))
5.000 3.200 0.000 peak 609 weight 1.00000E+00 volume 4.08568E+08 ppm1 4.854 ppm2 1.802
ASSI { 2205}
(( segid A and resid 13 and name HA ))
(( segid A and resid 13 and name HG ))
4.000 2.200 0.000 peak 2205 weight 1.00000E+00 volume 3.77323E+09 ppm1 5.037 ppm2 1.752
ASSI { 2084}
(( segid A and resid 49 and name HG1 ))
(( segid A and resid 49 and name HD2 ))
5.000 3.200 0.000 peak 2084 weight 1.00000E+00 volume 6.59731E+08 ppm1 3.739 ppm2 2.220
ASSI { 581}
(( segid A and resid 27 and name HB1 ))
(( segid A and resid 27 and name HA ))
4.000 2.200 0.000 peak 581 weight 1.00000E+00 volume 1.07673E+09 ppm1 4.711 ppm2 3.916
ASSI { 2403}
(( segid A and resid 45 and name HB2 ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 2403 weight 1.00000E+00 volume 2.69265E+06 ppm1 3.630 ppm2 0.785
! ASSI { 673}
! (( segid A and resid 20 and name HD2 ))
! (( segid A and resid 80 and name HA ))
!
! 6.000 4.200 0.000 peak 673 weight 1.00000E+00 volume 7.79763E+07 ppm1 4.883 ppm2 1.292
ASSI { 896}
(( segid A and resid 31 and name HB1 ))
(( segid A and resid 31 and name HB2 ))
2.800 1.000 0.000 peak 896 weight 1.00000E+00 volume 7.07438E+10 ppm1 1.778 ppm2 1.680
ASSI { 1770}
(( segid A and resid 57 and name HB1 ))
(( segid A and resid 57 and name HE3 ))
6.000 4.200 0.000 peak 1770 weight 1.00000E+00 volume 3.17601E+08 ppm1 3.717 ppm2 7.284
ASSI { 1144}
( segid A and resid 25 and name HG1#)
( segid A and resid 42 and name HB# )
5.000 3.200 0.000 peak 1144 weight 1.00000E+00 volume 1.84183E+10 ppm1 1.039 ppm2 0.675
ASSI { 2461}
(( segid A and resid 30 and name HA1 ))
( segid A and resid 26 and name HG2#)
6.000 4.200 0.000 peak 2461 weight 1.00000E+00 volume 4.11209E+06 ppm1 3.650 ppm2 1.029
ASSI { 993}
( segid A and resid 53 and name HD1#)
(( segid A and resid 65 and name HB ))
5.000 3.200 0.000 peak 993 weight 1.00000E+00 volume 6.77328E+08 ppm1 0.468 ppm2 1.795
ASSI { 597}
(( segid A and resid 36 and name HB ))
(( segid A and resid 23 and name HA ))
6.000 4.200 0.000 peak 597 weight 1.00000E+00 volume 7.11223E+07 ppm1 4.718 ppm2 1.946
ASSI { 1921}
( segid A and resid 60 and name HE# )
(( segid A and resid 60 and name HB2 ))
5.000 3.200 0.000 peak 1921 weight 1.00000E+00 volume 4.95776E+08 ppm1 2.854 ppm2 1.626
ASSI { 2579}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 62 and name HB1 ))
5.000 3.200 0.000 peak 2579 weight 1.00000E+00 volume 6.87723E+06 ppm1 1.158 ppm2 1.792
ASSI { 780}
(( segid A and resid 40 and name HA1 ))
( segid A and resid 36 and name HG2#)
5.000 3.200 0.000 peak 780 weight 1.00000E+00 volume 7.65555E+08 ppm1 0.691 ppm2 3.252
ASSI { 2092}
(( segid A and resid 63 and name HA ))
(( segid A and resid 55 and name HB ))
6.000 4.200 0.000 peak 2092 weight 1.00000E+00 volume 1.12347E+08 ppm1 4.700 ppm2 2.381
ASSI { 694}
(( segid A and resid 43 and name HB2 ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 694 weight 1.00000E+00 volume 5.79103E+07 ppm1 2.930 ppm2 0.771
ASSI { 2321}
(( segid A and resid 79 and name HA ))
(( segid A and resid 80 and name HG1 ))
5.000 3.200 0.000 peak 2321 weight 1.00000E+00 volume 3.04790E+08 ppm1 1.987 ppm2 5.113
OR { 2321}
(( segid A and resid 81 and name HA ))
(( segid A and resid 80 and name HG1 ))
ASSI { 60}
(( segid A and resid 26 and name HA ))
(( segid A and resid 32 and name HA ))
4.000 2.200 0.000 peak 60 weight 1.00000E+00 volume 1.29306E+09 ppm1 4.425 ppm2 5.437
ASSI { 2313}
(( segid A and resid 80 and name HD1 ))
(( segid A and resid 80 and name HG2 ))
4.000 2.200 0.000 peak 2313 weight 1.00000E+00 volume 1.12618E+09 ppm1 2.208 ppm2 3.831
ASSI { 589}
(( segid A and resid 15 and name HB1 ))
(( segid A and resid 15 and name HA ))
4.000 2.200 0.000 peak 589 weight 1.00000E+00 volume 1.53975E+09 ppm1 4.552 ppm2 3.106
ASSI { 2211}
(( segid A and resid 81 and name HB1 ))
(( segid A and resid 81 and name HB2 ))
4.000 2.200 0.000 peak 2211 weight 1.00000E+00 volume 2.17773E+09 ppm1 2.655 ppm2 3.302
ASSI { 2081}
( segid A and resid 48 and name HG2#)
(( segid A and resid 49 and name HD2 ))
6.000 4.200 0.000 peak 2081 weight 1.00000E+00 volume 7.57847E+08 ppm1 3.740 ppm2 1.192
ASSI { 987}
( segid A and resid 13 and name HD1#)
(( segid A and resid 57 and name HZ3 ))
6.000 4.200 0.000 peak 987 weight 1.00000E+00 volume 1.84931E+08 ppm1 1.082 ppm2 6.812
ASSI { 2696}
(( segid A and resid 80 and name HD1 ))
(( segid A and resid 79 and name HG ))
6.000 4.200 0.000 peak 2696 weight 1.00000E+00 volume 3.25054E+06 ppm1 1.313 ppm2 3.840
ASSI { 2253}
(( segid A and resid 26 and name HB ))
(( segid A and resid 30 and name HA2 ))
5.000 3.200 0.000 peak 2253 weight 1.00000E+00 volume 1.47957E+08 ppm1 3.985 ppm2 4.233
ASSI { 1446}
(( segid A and resid 64 and name HB1 ))
(( segid A and resid 64 and name HG2 ))
4.000 2.200 0.000 peak 1446 weight 1.00000E+00 volume 2.58579E+09 ppm1 2.106 ppm2 1.930
ASSI { 2026}
(( segid A and resid 34 and name HA2 ))
( segid A and resid 44 and name HD1#)
5.000 3.200 0.000 peak 2026 weight 1.00000E+00 volume 4.08870E+08 ppm1 4.484 ppm2 0.502
ASSI { 2065}
(( segid A and resid 52 and name HA ))
(( segid A and resid 52 and name HB ))
5.000 3.200 0.000 peak 2065 weight 1.00000E+00 volume 7.74800E+08 ppm1 3.923 ppm2 5.081
ASSI { 1626}
(( segid A and resid 40 and name HA2 ))
( segid A and resid 18 and name HG# )
6.000 4.200 0.000 peak 1626 weight 1.00000E+00 volume 4.36548E+08 ppm1 2.265 ppm2 3.960
ASSI { 2730}
(( segid A and resid 38 and name HA ))
( segid A and resid 21 and name HE# )
6.000 4.200 0.000 peak 2730 weight 1.00000E+00 volume 1.87257E+06 ppm1 4.788 ppm2 7.341
ASSI { 793}
( segid A and resid 65 and name HG2#)
(( segid A and resid 66 and name HA ))
5.000 3.200 0.000 peak 793 weight 1.00000E+00 volume 4.88401E+09 ppm1 0.722 ppm2 5.126
ASSI { 1155}
( segid A and resid 55 and name HG1#)
(( segid A and resid 55 and name HB ))
4.000 2.200 0.000 peak 1155 weight 1.00000E+00 volume 1.65149E+09 ppm1 0.859 ppm2 2.373
ASSI { 1451}
( segid A and resid 55 and name HG2#)
(( segid A and resid 64 and name HB1 ))
4.000 2.200 0.000 peak 1451 weight 1.00000E+00 volume 5.60134E+08 ppm1 1.956 ppm2 1.079
ASSI { 2251}
( segid A and resid 36 and name HG# )
(( segid A and resid 23 and name HA ))
6.000 4.200 0.000 peak 2251 weight 1.00000E+00 volume 2.07651E+08 ppm1 0.613 ppm2 4.703
ASSI { 1940}
(( segid A and resid 8 and name HB1 ))
(( segid A and resid 8 and name HB2 ))
4.000 2.200 0.000 peak 1940 weight 1.00000E+00 volume 1.56024E+09 ppm1 2.756 ppm2 2.518
ASSI { 398}
(( segid A and resid 49 and name HD2 ))
(( segid A and resid 48 and name HB ))
4.000 2.200 0.000 peak 398 weight 1.00000E+00 volume 1.84807E+09 ppm1 3.741 ppm2 4.006
ASSI { 1870}
( segid A and resid 36 and name HG# )
(( segid A and resid 18 and name HG1 ))
6.000 4.200 0.000 peak 1870 weight 1.00000E+00 volume 3.45382E+08 ppm1 0.697 ppm2 2.254
ASSI { 2147}
(( segid A and resid 81 and name HA ))
( segid A and resid 13 and name HD1#)
6.000 4.200 0.000 peak 2147 weight 1.00000E+00 volume 7.12112E+07 ppm1 5.137 ppm2 1.075
ASSI { 98}
(( segid A and resid 81 and name HB1 ))
(( segid A and resid 81 and name HA ))
4.000 2.200 0.000 peak 98 weight 1.00000E+00 volume 9.75424E+08 ppm1 5.132 ppm2 2.650
ASSI { 1814}
(( segid A and resid 24 and name HB2 ))
(( segid A and resid 56 and name HB1 ))
5.000 3.200 0.000 peak 1814 weight 1.00000E+00 volume 2.90633E+08 ppm1 3.882 ppm2 2.734
ASSI { 1442}
(( segid A and resid 64 and name HG2 ))
(( segid A and resid 61 and name HG11))
5.000 3.200 0.000 peak 1442 weight 1.00000E+00 volume 1.86964E+08 ppm1 2.107 ppm2 1.077
ASSI { 2185}
( segid A and resid 55 and name HG2#)
(( segid A and resid 65 and name HA ))
6.000 4.200 0.000 peak 2185 weight 1.00000E+00 volume 1.22189E+09 ppm1 1.075 ppm2 4.707
ASSI { 1656}
(( segid A and resid 35 and name HG1 ))
(( segid A and resid 24 and name HA ))
6.000 4.200 0.000 peak 1656 weight 1.00000E+00 volume 9.55490E+07 ppm1 2.317 ppm2 4.950
ASSI { 1083}
( segid A and resid 61 and name HG2#)
(( segid A and resid 54 and name HA ))
6.000 4.200 0.000 peak 1083 weight 1.00000E+00 volume 3.64999E+08 ppm1 0.731 ppm2 5.015
ASSI { 275}
(( segid A and resid 17 and name HA ))
(( segid A and resid 17 and name HB2 ))
4.000 2.200 0.000 peak 275 weight 1.00000E+00 volume 1.75752E+09 ppm1 3.883 ppm2 4.424
ASSI { 1231}
(( segid A and resid 13 and name HB2 ))
(( segid A and resid 17 and name HB1 ))
6.000 4.200 0.000 peak 1231 weight 1.00000E+00 volume 1.72233E+08 ppm1 4.060 ppm2 1.839
ASSI { 1384}
(( segid A and resid 66 and name HB1 ))
(( segid A and resid 66 and name HA ))
4.000 2.200 0.000 peak 1384 weight 1.00000E+00 volume 1.82783E+09 ppm1 5.120 ppm2 2.649
ASSI { 1337}
( segid A and resid 36 and name HG2#)
(( segid A and resid 19 and name HA ))
6.000 4.200 0.000 peak 1337 weight 1.00000E+00 volume 1.38489E+08 ppm1 3.654 ppm2 0.688
ASSI { 1194}
(( segid A and resid 18 and name HG1 ))
(( segid A and resid 17 and name HA ))
5.000 3.200 0.000 peak 1194 weight 1.00000E+00 volume 2.25513E+08 ppm1 4.429 ppm2 2.257
ASSI { 1630}
(( segid A and resid 62 and name HA ))
(( segid A and resid 57 and name HZ3 ))
6.000 4.200 0.000 peak 1630 weight 1.00000E+00 volume 3.21370E+07 ppm1 4.028 ppm2 6.814
ASSI { 2041}
(( segid A and resid 50 and name HA1 ))
(( segid A and resid 50 and name HA2 ))
4.000 2.200 0.000 peak 2041 weight 1.00000E+00 volume 3.42620E+09 ppm1 3.782 ppm2 4.324
ASSI { 2677}
( segid A and resid 25 and name HG1#)
(( segid A and resid 36 and name HB ))
6.000 4.200 0.000 peak 2677 weight 1.00000E+00 volume 3.87576E+06 ppm1 0.671 ppm2 1.944
ASSI { 613}
(( segid A and resid 27 and name HB1 ))
(( segid A and resid 31 and name HB2 ))
5.000 3.200 0.000 peak 613 weight 1.00000E+00 volume 5.80328E+08 ppm1 3.917 ppm2 1.801
ASSI { 2489}
(( segid A and resid 80 and name HD2 ))
(( segid A and resid 79 and name HA ))
4.000 2.200 0.000 peak 2489 weight 1.00000E+00 volume 2.81366E+07 ppm1 3.821 ppm2 5.112
OR { 2489}
(( segid A and resid 80 and name HD2 ))
(( segid A and resid 81 and name HA ))
ASSI { 1589}
(( segid A and resid 23 and name HA ))
(( segid A and resid 57 and name HE3 ))
6.000 4.200 0.000 peak 1589 weight 1.00000E+00 volume 2.44006E+08 ppm1 4.718 ppm2 7.317
ASSI { 1779}
(( segid A and resid 57 and name HD1 ))
(( segid A and resid 23 and name HA ))
6.000 4.200 0.000 peak 1779 weight 1.00000E+00 volume 1.05928E+08 ppm1 4.720 ppm2 7.209
ASSI { 1043}
(( segid A and resid 78 and name HB1 ))
( segid A and resid 10 and name HG2#)
5.000 3.200 0.000 peak 1043 weight 1.00000E+00 volume 7.25167E+08 ppm1 0.770 ppm2 1.470
ASSI { 600}
( segid A and resid 23 and name HB# )
(( segid A and resid 23 and name HA ))
4.000 2.200 0.000 peak 600 weight 1.00000E+00 volume 1.82638E+09 ppm1 4.719 ppm2 1.368
ASSI { 956}
(( segid A and resid 53 and name HB2 ))
(( segid A and resid 53 and name HG ))
4.000 2.200 0.000 peak 956 weight 1.00000E+00 volume 6.30915E+09 ppm1 1.318 ppm2 1.509
ASSI { 2570}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 56 and name HA ))
6.000 4.200 0.000 peak 2570 weight 1.00000E+00 volume 2.86017E+06 ppm1 1.786 ppm2 5.525
ASSI { 1543}
(( segid A and resid 12 and name HB1 ))
(( segid A and resid 18 and name HG1 ))
6.000 4.200 0.000 peak 1543 weight 1.00000E+00 volume 8.27029E+07 ppm1 1.678 ppm2 2.252
ASSI { 2401}
(( segid A and resid 6 and name HB1 ))
(( segid A and resid 45 and name HB1 ))
6.000 4.200 0.000 peak 2401 weight 1.00000E+00 volume 3.38314E+06 ppm1 3.749 ppm2 1.750
ASSI { 2393}
(( segid A and resid 53 and name HB1 ))
(( segid A and resid 27 and name HB1 ))
6.000 4.200 0.000 peak 2393 weight 1.00000E+00 volume 1.97937E+06 ppm1 3.920 ppm2 1.566
ASSI { 2798}
(( segid A and resid 9 and name HA ))
( segid A and resid 9 and name HB# )
4.000 2.200 0.000 peak 2798 weight 1.00000E+00 volume 2.89387E+07 ppm1 5.096 ppm2 1.135
ASSI { 1326}
(( segid A and resid 18 and name HB1 ))
(( segid A and resid 57 and name HH2 ))
6.000 4.200 0.000 peak 1326 weight 1.00000E+00 volume 8.61869E+07 ppm1 1.822 ppm2 6.975
ASSI { 2460}
(( segid A and resid 30 and name HA2 ))
( segid A and resid 26 and name HG2#)
6.000 4.200 0.000 peak 2460 weight 1.00000E+00 volume 3.79147E+06 ppm1 4.231 ppm2 1.036
ASSI { 1708}
(( segid A and resid 32 and name HA ))
(( segid A and resid 32 and name HG2 ))
5.000 3.200 0.000 peak 1708 weight 1.00000E+00 volume 1.28909E+09 ppm1 4.426 ppm2 2.145
ASSI { 1713}
(( segid A and resid 38 and name HA ))
(( segid A and resid 39 and name HA ))
6.000 4.200 0.000 peak 1713 weight 1.00000E+00 volume 5.89250E+07 ppm1 3.855 ppm2 4.798
ASSI { 2022}
(( segid A and resid 34 and name HA1 ))
(( segid A and resid 44 and name HA ))
6.000 4.200 0.000 peak 2022 weight 1.00000E+00 volume 1.71740E+08 ppm1 4.085 ppm2 4.859
ASSI { 1228}
( segid A and resid 61 and name HD1#)
(( segid A and resid 54 and name HA ))
6.000 4.200 0.000 peak 1228 weight 1.00000E+00 volume 3.78759E+08 ppm1 5.014 ppm2 0.847
ASSI { 1795}
(( segid A and resid 20 and name HD1 ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 1795 weight 1.00000E+00 volume 8.31316E+08 ppm1 2.144 ppm2 0.961
ASSI { 1777}
(( segid A and resid 57 and name HB1 ))
( segid A and resid 23 and name HB# )
5.000 3.200 0.000 peak 1777 weight 1.00000E+00 volume 6.26240E+08 ppm1 3.723 ppm2 1.366
ASSI { 2546}
(( segid A and resid 49 and name HG2 ))
( segid A and resid 48 and name HG2#)
6.000 4.200 0.000 peak 2546 weight 1.00000E+00 volume 3.64338E+06 ppm1 1.734 ppm2 1.166
ASSI { 1198}
(( segid A and resid 26 and name HA ))
( segid A and resid 25 and name HG2#)
6.000 4.200 0.000 peak 1198 weight 1.00000E+00 volume 2.59562E+08 ppm1 5.436 ppm2 0.767
ASSI { 884}
(( segid A and resid 38 and name HA ))
( segid A and resid 39 and name HG# )
6.000 4.200 0.000 peak 884 weight 1.00000E+00 volume 1.65966E+08 ppm1 4.788 ppm2 2.212
ASSI { 1520}
(( segid A and resid 12 and name HA ))
(( segid A and resid 12 and name HD1 ))
5.000 3.200 0.000 peak 1520 weight 1.00000E+00 volume 4.86876E+08 ppm1 4.913 ppm2 3.050
ASSI { 100}
(( segid A and resid 53 and name HB2 ))
(( segid A and resid 81 and name HA ))
6.000 4.200 0.000 peak 100 weight 1.00000E+00 volume 1.14167E+08 ppm1 5.133 ppm2 1.285
ASSI { 815}
(( segid A and resid 21 and name HB1 ))
(( segid A and resid 37 and name HA ))
6.000 4.200 0.000 peak 815 weight 1.00000E+00 volume 1.44104E+08 ppm1 2.921 ppm2 4.190
ASSI { 1065}
(( segid A and resid 61 and name HG11))
(( segid A and resid 61 and name HB ))
4.000 2.200 0.000 peak 1065 weight 1.00000E+00 volume 4.92896E+08 ppm1 1.633 ppm2 1.025
ASSI { 1170}
(( segid A and resid 14 and name HA ))
( segid A and resid 14 and name HB# )
5.000 3.200 0.000 peak 1170 weight 1.00000E+00 volume 2.12922E+09 ppm1 4.077 ppm2 1.517
ASSI { 2070}
(( segid A and resid 49 and name HG2 ))
(( segid A and resid 48 and name HA ))
5.000 3.200 0.000 peak 2070 weight 1.00000E+00 volume 3.10969E+08 ppm1 4.679 ppm2 1.709
ASSI { 742}
(( segid A and resid 56 and name HB2 ))
(( segid A and resid 61 and name HA ))
5.000 3.200 0.000 peak 742 weight 1.00000E+00 volume 2.22902E+08 ppm1 3.879 ppm2 2.440
ASSI { 1590}
( segid A and resid 18 and name HB# )
(( segid A and resid 18 and name HG1 ))
4.000 2.200 0.000 peak 1590 weight 1.00000E+00 volume 1.47093E+09 ppm1 1.868 ppm2 2.262
ASSI { 63}
(( segid A and resid 56 and name HA ))
(( segid A and resid 61 and name HA ))
4.000 2.200 0.000 peak 63 weight 1.00000E+00 volume 9.98758E+08 ppm1 3.883 ppm2 5.518
ASSI { 713}
( segid A and resid 21 and name HD# )
(( segid A and resid 22 and name HA2 ))
6.000 4.200 0.000 peak 713 weight 1.00000E+00 volume 1.07582E+08 ppm1 4.322 ppm2 7.043
ASSI { 1916}
(( segid A and resid 60 and name HB2 ))
(( segid A and resid 60 and name HG1 ))
5.000 3.200 0.000 peak 1916 weight 1.00000E+00 volume 3.80034E+08 ppm1 1.190 ppm2 1.633
ASSI { 1701}
(( segid A and resid 32 and name HA ))
(( segid A and resid 32 and name HG1 ))
5.000 3.200 0.000 peak 1701 weight 1.00000E+00 volume 4.09039E+08 ppm1 4.427 ppm2 2.327
ASSI { 337}
(( segid A and resid 21 and name HA ))
(( segid A and resid 37 and name HA ))
5.000 3.200 0.000 peak 337 weight 1.00000E+00 volume 4.70343E+08 ppm1 3.932 ppm2 4.188
ASSI { 1561}
(( segid A and resid 31 and name HA ))
( segid A and resid 31 and name HD# )
5.000 3.200 0.000 peak 1561 weight 1.00000E+00 volume 2.29533E+08 ppm1 4.380 ppm2 3.151
ASSI { 943}
( segid A and resid 55 and name HG2#)
(( segid A and resid 53 and name HA ))
6.000 4.200 0.000 peak 943 weight 1.00000E+00 volume 1.64247E+08 ppm1 4.990 ppm2 1.044
ASSI { 1677}
(( segid A and resid 35 and name HG2 ))
(( segid A and resid 24 and name HB2 ))
6.000 4.200 0.000 peak 1677 weight 1.00000E+00 volume 1.04919E+08 ppm1 2.367 ppm2 3.874
ASSI { 1175}
( segid A and resid 36 and name HG2#)
(( segid A and resid 42 and name HA ))
6.000 4.200 0.000 peak 1175 weight 1.00000E+00 volume 6.14725E+08 ppm1 4.997 ppm2 0.670
ASSI { 836}
(( segid A and resid 63 and name HB2 ))
(( segid A and resid 55 and name HB ))
6.000 4.200 0.000 peak 836 weight 1.00000E+00 volume 6.08687E+07 ppm1 2.945 ppm2 2.380
ASSI { 2257}
(( segid A and resid 26 and name HB ))
(( segid A and resid 25 and name HB ))
6.000 4.200 0.000 peak 2257 weight 1.00000E+00 volume 2.44598E+08 ppm1 3.981 ppm2 1.803
ASSI { 1187}
(( segid A and resid 45 and name HB1 ))
(( segid A and resid 45 and name HA ))
4.000 2.200 0.000 peak 1187 weight 1.00000E+00 volume 8.93291E+08 ppm1 4.734 ppm2 3.746
ASSI { 1312}
(( segid A and resid 81 and name HB2 ))
( segid A and resid 13 and name HD1#)
5.000 3.200 0.000 peak 1312 weight 1.00000E+00 volume 1.09616E+09 ppm1 1.081 ppm2 3.320
ASSI { 1447}
(( segid A and resid 64 and name HG1 ))
(( segid A and resid 64 and name HG2 ))
4.000 2.200 0.000 peak 1447 weight 1.00000E+00 volume 1.89281E+09 ppm1 2.314 ppm2 2.105
ASSI { 1444}
(( segid A and resid 64 and name HG2 ))
( segid A and resid 61 and name HG2#)
6.000 4.200 0.000 peak 1444 weight 1.00000E+00 volume 1.64614E+08 ppm1 2.103 ppm2 0.721
ASSI { 26}
(( segid A and resid 43 and name HB1 ))
(( segid A and resid 43 and name HA ))
5.000 3.200 0.000 peak 26 weight 1.00000E+00 volume 6.40217E+08 ppm1 5.041 ppm2 3.187
ASSI { 2853}
(( segid A and resid 20 and name HB2 ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 2853 weight 1.00000E+00 volume 1.31793E+07 ppm1 1.867 ppm2 0.965
ASSI { 2702}
(( segid A and resid 55 and name HB ))
(( segid A and resid 55 and name HA ))
5.000 3.200 0.000 peak 2702 weight 1.00000E+00 volume 4.78120E+06 ppm1 2.379 ppm2 5.082
ASSI { 2316}
(( segid A and resid 80 and name HB1 ))
(( segid A and resid 80 and name HG2 ))
4.000 2.200 0.000 peak 2316 weight 1.00000E+00 volume 9.69918E+08 ppm1 2.207 ppm2 1.844
ASSI { 482}
(( segid A and resid 45 and name HB1 ))
(( segid A and resid 45 and name HB2 ))
2.800 1.000 0.000 peak 482 weight 1.00000E+00 volume 2.59166E+09 ppm1 3.628 ppm2 3.746
ASSI { 914}
(( segid A and resid 44 and name HA ))
( segid A and resid 44 and name HD2#)
5.000 3.200 0.000 peak 914 weight 1.00000E+00 volume 1.51841E+08 ppm1 0.558 ppm2 4.866
ASSI { 1643}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 62 and name HA ))
5.000 3.200 0.000 peak 1643 weight 1.00000E+00 volume 4.47956E+08 ppm1 4.032 ppm2 0.211
ASSI { 1058}
(( segid A and resid 10 and name HB ))
(( segid A and resid 78 and name HA ))
4.000 2.200 0.000 peak 1058 weight 1.00000E+00 volume 2.29996E+09 ppm1 5.013 ppm2 1.689
ASSI { 1705}
(( segid A and resid 32 and name HA ))
( segid A and resid 26 and name HG2#)
5.000 3.200 0.000 peak 1705 weight 1.00000E+00 volume 1.24398E+09 ppm1 4.425 ppm2 1.027
ASSI { 1727}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 57 and name HA ))
6.000 4.200 0.000 peak 1727 weight 1.00000E+00 volume 2.67532E+07 ppm1 4.962 ppm2 0.192
ASSI { 1811}
(( segid A and resid 24 and name HB1 ))
(( segid A and resid 24 and name HB2 ))
2.800 1.000 0.000 peak 1811 weight 1.00000E+00 volume 7.72378E+09 ppm1 3.885 ppm2 3.984
ASSI { 2563}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 62 and name HB1 ))
5.000 3.200 0.000 peak 2563 weight 1.00000E+00 volume 6.08792E+06 ppm1 0.228 ppm2 1.157
ASSI { 1250}
(( segid A and resid 57 and name HZ2 ))
(( segid A and resid 57 and name HH2 ))
5.000 3.200 0.000 peak 1250 weight 1.00000E+00 volume 4.58866E+08 ppm1 7.413 ppm2 6.983
ASSI { 1611}
( segid A and resid 18 and name HB# )
( segid A and resid 18 and name HG# )
4.000 2.200 0.000 peak 1611 weight 1.00000E+00 volume 3.09118E+09 ppm1 2.266 ppm2 1.832
ASSI { 2699}
( segid A and resid 53 and name HD2#)
(( segid A and resid 55 and name HB ))
6.000 4.200 0.000 peak 2699 weight 1.00000E+00 volume 4.88264E+06 ppm1 2.378 ppm2 0.712
ASSI { 2456}
(( segid A and resid 30 and name HA1 ))
(( segid A and resid 30 and name HA2 ))
4.000 2.200 0.000 peak 2456 weight 1.00000E+00 volume 5.97128E+07 ppm1 4.244 ppm2 3.633
ASSI { 773}
( segid A and resid 25 and name HG2#)
( segid A and resid 25 and name HG1#)
5.000 3.200 0.000 peak 773 weight 1.00000E+00 volume 2.92591E+09 ppm1 0.671 ppm2 0.874
ASSI { 595}
(( segid A and resid 57 and name HB2 ))
(( segid A and resid 23 and name HA ))
5.000 3.200 0.000 peak 595 weight 1.00000E+00 volume 2.93557E+08 ppm1 4.719 ppm2 3.321
ASSI { 603}
( segid A and resid 36 and name HG2#)
(( segid A and resid 23 and name HA ))
6.000 4.200 0.000 peak 603 weight 1.00000E+00 volume 7.81237E+07 ppm1 4.710 ppm2 0.650
ASSI { 2217}
(( segid A and resid 81 and name HB1 ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 2217 weight 1.00000E+00 volume 1.65913E+08 ppm1 2.656 ppm2 0.902
ASSI { 1217}
(( segid A and resid 64 and name HG2 ))
(( segid A and resid 64 and name HA ))
5.000 3.200 0.000 peak 1217 weight 1.00000E+00 volume 3.75720E+08 ppm1 5.479 ppm2 2.098
ASSI { 1599}
( segid A and resid 18 and name HB# )
(( segid A and resid 40 and name HA1 ))
5.000 3.200 0.000 peak 1599 weight 1.00000E+00 volume 2.00694E+08 ppm1 1.864 ppm2 3.247
ASSI { 1618}
(( segid A and resid 18 and name HB2 ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 1618 weight 1.00000E+00 volume 1.30282E+08 ppm1 1.871 ppm2 0.901
ASSI { 2000}
( segid A and resid 32 and name HB# )
(( segid A and resid 32 and name HG1 ))
4.000 2.200 0.000 peak 2000 weight 1.00000E+00 volume 3.98951E+09 ppm1 2.103 ppm2 2.314
ASSI { 1027}
(( segid A and resid 10 and name HB ))
(( segid A and resid 10 and name HG11))
5.000 3.200 0.000 peak 1027 weight 1.00000E+00 volume 9.01010E+08 ppm1 1.333 ppm2 1.674
ASSI { 1710}
(( segid A and resid 39 and name HA ))
(( segid A and resid 39 and name HB1 ))
4.000 2.200 0.000 peak 1710 weight 1.00000E+00 volume 2.46008E+09 ppm1 3.856 ppm2 2.273
ASSI { 14}
(( segid A and resid 43 and name HA ))
(( segid A and resid 43 and name HD1 ))
5.000 3.200 0.000 peak 14 weight 1.00000E+00 volume 7.77849E+08 ppm1 5.039 ppm2 6.713
ASSI { 1304}
(( segid A and resid 57 and name HZ2 ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 1304 weight 1.00000E+00 volume 1.77406E+08 ppm1 7.415 ppm2 0.900
ASSI { 1971}
( segid A and resid 13 and name HD1#)
(( segid A and resid 13 and name HB2 ))
6.000 4.200 0.000 peak 1971 weight 1.00000E+00 volume 3.72942E+08 ppm1 1.835 ppm2 1.081
ASSI { 2846}
(( segid A and resid 20 and name HB1 ))
(( segid A and resid 20 and name HB2 ))
4.000 2.200 0.000 peak 2846 weight 1.00000E+00 volume 4.03620E+07 ppm1 1.622 ppm2 1.860
ASSI { 942}
(( segid A and resid 53 and name HA ))
( segid A and resid 53 and name HD1#)
6.000 4.200 0.000 peak 942 weight 1.00000E+00 volume 3.53743E+08 ppm1 4.980 ppm2 0.475
! ASSI { 2317}
! (( segid A and resid 20 and name HD2 ))
! (( segid A and resid 80 and name HG2 ))
!
! 6.000 4.200 0.000 peak 2317 weight 1.00000E+00 volume 1.55321E+08 ppm1 2.206 ppm2 1.286
ASSI { 658}
(( segid A and resid 40 and name HA2 ))
(( segid A and resid 18 and name HA ))
6.000 4.200 0.000 peak 658 weight 1.00000E+00 volume 1.72729E+08 ppm1 4.967 ppm2 3.980
ASSI { 2471}
(( segid A and resid 46 and name HA2 ))
(( segid A and resid 33 and name HA ))
6.000 4.200 0.000 peak 2471 weight 1.00000E+00 volume 1.29255E+06 ppm1 3.682 ppm2 4.739
ASSI { 1095}
( segid A and resid 54 and name HB# )
(( segid A and resid 64 and name HA ))
6.000 4.200 0.000 peak 1095 weight 1.00000E+00 volume 1.11999E+08 ppm1 3.799 ppm2 5.486
ASSI { 102}
(( segid A and resid 81 and name HA ))
( segid A and resid 65 and name HG2#)
5.000 3.200 0.000 peak 102 weight 1.00000E+00 volume 1.80702E+09 ppm1 5.132 ppm2 0.716
ASSI { 599}
(( segid A and resid 35 and name HB1 ))
(( segid A and resid 23 and name HA ))
6.000 4.200 0.000 peak 599 weight 1.00000E+00 volume 4.99368E+07 ppm1 4.727 ppm2 1.827
ASSI { 1989}
(( segid A and resid 57 and name HB1 ))
(( segid A and resid 60 and name HG2 ))
6.000 4.200 0.000 peak 1989 weight 1.00000E+00 volume 1.24010E+08 ppm1 3.720 ppm2 0.998
ASSI { 1184}
( segid A and resid 25 and name HG1#)
(( segid A and resid 24 and name HA ))
6.000 4.200 0.000 peak 1184 weight 1.00000E+00 volume 3.04981E+08 ppm1 4.950 ppm2 0.668
ASSI { 13}
(( segid A and resid 38 and name HA ))
( segid A and resid 21 and name HD# )
6.000 4.200 0.000 peak 13 weight 1.00000E+00 volume 3.07468E+08 ppm1 4.792 ppm2 7.041
ASSI { 768}
( segid A and resid 25 and name HG1#)
(( segid A and resid 25 and name HA ))
4.000 2.200 0.000 peak 768 weight 1.00000E+00 volume 1.31716E+09 ppm1 0.671 ppm2 5.113
ASSI { 1703}
(( segid A and resid 32 and name HA ))
(( segid A and resid 25 and name HB ))
6.000 4.200 0.000 peak 1703 weight 1.00000E+00 volume 2.39614E+08 ppm1 4.415 ppm2 1.790
ASSI { 875}
( segid A and resid 37 and name HB# )
(( segid A and resid 37 and name HA ))
5.000 3.200 0.000 peak 875 weight 1.00000E+00 volume 1.68745E+09 ppm1 4.197 ppm2 1.481
ASSI { 2668}
( segid A and resid 55 and name HG1#)
(( segid A and resid 25 and name HA ))
6.000 4.200 0.000 peak 2668 weight 1.00000E+00 volume 8.46419E+06 ppm1 5.125 ppm2 0.859
ASSI { 103}
(( segid A and resid 24 and name HB1 ))
(( segid A and resid 24 and name HA ))
4.000 2.200 0.000 peak 103 weight 1.00000E+00 volume 1.09055E+09 ppm1 3.986 ppm2 4.946
ASSI { 1780}
(( segid A and resid 56 and name HA ))
(( segid A and resid 57 and name HA ))
6.000 4.200 0.000 peak 1780 weight 1.00000E+00 volume 5.32640E+07 ppm1 4.971 ppm2 5.498
ASSI { 2002}
(( segid A and resid 32 and name HB2 ))
(( segid A and resid 32 and name HG1 ))
4.000 2.200 0.000 peak 2002 weight 1.00000E+00 volume 2.59144E+09 ppm1 2.032 ppm2 2.325
ASSI { 1644}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 62 and name HB2 ))
5.000 3.200 0.000 peak 1644 weight 1.00000E+00 volume 3.00227E+08 ppm1 0.515 ppm2 0.211
ASSI { 1723}
(( segid A and resid 57 and name HD1 ))
(( segid A and resid 60 and name HG2 ))
6.000 4.200 0.000 peak 1723 weight 1.00000E+00 volume 7.46023E+07 ppm1 7.184 ppm2 0.977
ASSI { 2149}
(( segid A and resid 63 and name HB2 ))
(( segid A and resid 81 and name HA ))
6.000 4.200 0.000 peak 2149 weight 1.00000E+00 volume 7.92482E+07 ppm1 5.128 ppm2 2.956
ASSI { 1132}
( segid A and resid 25 and name HG2#)
( segid A and resid 44 and name HD1#)
5.000 3.200 0.000 peak 1132 weight 1.00000E+00 volume 2.86818E+09 ppm1 0.760 ppm2 0.493
ASSI { 2406}
(( segid A and resid 45 and name HB1 ))
(( segid A and resid 6 and name HD2 ))
6.000 4.200 0.000 peak 2406 weight 1.00000E+00 volume 1.54168E+06 ppm1 3.760 ppm2 3.144
ASSI { 1825}
(( segid A and resid 61 and name HG11))
(( segid A and resid 24 and name HB1 ))
5.000 3.200 0.000 peak 1825 weight 1.00000E+00 volume 1.40768E+08 ppm1 3.988 ppm2 1.029
ASSI { 2629}
(( segid A and resid 44 and name HB2 ))
( segid A and resid 25 and name HG2#)
6.000 4.200 0.000 peak 2629 weight 1.00000E+00 volume 1.16293E+07 ppm1 1.702 ppm2 0.762
ASSI { 2284}
(( segid A and resid 84 and name HA ))
( segid A and resid 84 and name HG# )
4.000 2.200 0.000 peak 2284 weight 1.00000E+00 volume 7.12316E+08 ppm1 4.209 ppm2 2.228
ASSI { 1978}
(( segid A and resid 13 and name HA ))
(( segid A and resid 13 and name HB2 ))
5.000 3.200 0.000 peak 1978 weight 1.00000E+00 volume 6.20000E+08 ppm1 1.836 ppm2 5.032
ASSI { 1613}
( segid A and resid 36 and name HG2#)
( segid A and resid 18 and name HG# )
6.000 4.200 0.000 peak 1613 weight 1.00000E+00 volume 4.41356E+08 ppm1 2.263 ppm2 0.725
ASSI { 807}
(( segid A and resid 21 and name HB1 ))
(( segid A and resid 21 and name HA ))
4.000 2.200 0.000 peak 807 weight 1.00000E+00 volume 9.58504E+08 ppm1 2.908 ppm2 3.928
ASSI { 2815}
(( segid A and resid 38 and name HB1 ))
( segid A and resid 37 and name HB# )
6.000 4.200 0.000 peak 2815 weight 1.00000E+00 volume 1.56203E+06 ppm1 2.783 ppm2 1.478
ASSI { 1792}
(( segid A and resid 20 and name HB1 ))
(( segid A and resid 20 and name HD1 ))
5.000 3.200 0.000 peak 1792 weight 1.00000E+00 volume 1.87874E+08 ppm1 2.150 ppm2 1.624
ASSI { 781}
(( segid A and resid 40 and name HA2 ))
( segid A and resid 36 and name HG2#)
5.000 3.200 0.000 peak 781 weight 1.00000E+00 volume 1.36323E+09 ppm1 0.691 ppm2 3.973
ASSI { 2385}
(( segid A and resid 18 and name HA ))
(( segid A and resid 17 and name HB1 ))
6.000 4.200 0.000 peak 2385 weight 1.00000E+00 volume 1.05779E+06 ppm1 4.058 ppm2 4.986
ASSI { 1782}
(( segid A and resid 20 and name HD2 ))
(( segid A and resid 20 and name HA ))
6.000 4.200 0.000 peak 1782 weight 1.00000E+00 volume 2.30125E+06 ppm1 1.312 ppm2 4.141
ASSI { 1372}
(( segid A and resid 8 and name HA ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 1372 weight 1.00000E+00 volume 2.90967E+08 ppm1 5.008 ppm2 0.782
ASSI { 2082}
(( segid A and resid 49 and name HG2 ))
(( segid A and resid 49 and name HD2 ))
5.000 3.200 0.000 peak 2082 weight 1.00000E+00 volume 5.18628E+08 ppm1 3.741 ppm2 1.712
ASSI { 1509}
(( segid A and resid 45 and name HA ))
(( segid A and resid 6 and name HD1 ))
6.000 4.200 0.000 peak 1509 weight 1.00000E+00 volume 3.36560E+07 ppm1 3.057 ppm2 4.740
ASSI { 1982}
(( segid A and resid 13 and name HB2 ))
(( segid A and resid 13 and name HG ))
5.000 3.200 0.000 peak 1982 weight 1.00000E+00 volume 1.06747E+09 ppm1 1.833 ppm2 1.725
ASSI { 1489}
(( segid A and resid 6 and name HG1 ))
(( segid A and resid 6 and name HD1 ))
5.000 3.200 0.000 peak 1489 weight 1.00000E+00 volume 4.03796E+09 ppm1 1.509 ppm2 3.071
ASSI { 1186}
(( segid A and resid 45 and name HA ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 1186 weight 1.00000E+00 volume 2.29188E+08 ppm1 4.733 ppm2 0.767
ASSI { 1310}
( segid A and resid 13 and name HD2#)
( segid A and resid 13 and name HD1#)
5.000 3.200 0.000 peak 1310 weight 1.00000E+00 volume 5.94501E+08 ppm1 1.079 ppm2 0.901
ASSI { 1788}
(( segid A and resid 20 and name HD1 ))
(( segid A and resid 20 and name HD2 ))
4.000 2.200 0.000 peak 1788 weight 1.00000E+00 volume 1.09213E+09 ppm1 1.311 ppm2 2.142
ASSI { 2034}
(( segid A and resid 34 and name HA2 ))
( segid A and resid 35 and name HB# )
6.000 4.200 0.000 peak 2034 weight 1.00000E+00 volume 3.25266E+08 ppm1 4.472 ppm2 1.825
ASSI { 1347}
(( segid A and resid 18 and name HA ))
(( segid A and resid 19 and name HA ))
6.000 4.200 0.000 peak 1347 weight 1.00000E+00 volume 4.24090E+07 ppm1 3.652 ppm2 4.969
ASSI { 946}
(( segid A and resid 53 and name HB1 ))
( segid A and resid 53 and name HD1#)
6.000 4.200 0.000 peak 946 weight 1.00000E+00 volume 5.11194E+08 ppm1 1.530 ppm2 0.471
OR { 946}
( segid A and resid 53 and name HD1#)
(( segid A and resid 53 and name HG ))
ASSI { 1029}
(( segid A and resid 10 and name HG11))
(( segid A and resid 41 and name HA ))
6.000 4.200 0.000 peak 1029 weight 1.00000E+00 volume 1.01986E+08 ppm1 1.336 ppm2 4.680
ASSI { 1222}
(( segid A and resid 64 and name HG2 ))
(( segid A and resid 54 and name HA ))
5.000 3.200 0.000 peak 1222 weight 1.00000E+00 volume 3.39402E+08 ppm1 5.015 ppm2 2.102
ASSI { 1922}
(( segid A and resid 60 and name HG1 ))
(( segid A and resid 60 and name HG2 ))
4.000 2.200 0.000 peak 1922 weight 1.00000E+00 volume 2.69950E+09 ppm1 1.016 ppm2 1.187
ASSI { 66}
(( segid A and resid 26 and name HB ))
(( segid A and resid 26 and name HA ))
4.000 2.200 0.000 peak 66 weight 1.00000E+00 volume 9.86086E+08 ppm1 3.984 ppm2 5.438
ASSI { 1836}
( segid A and resid 38 and name HB# )
(( segid A and resid 39 and name HG1 ))
5.000 3.200 0.000 peak 1836 weight 1.00000E+00 volume 2.34088E+08 ppm1 2.218 ppm2 2.759
ASSI { 2188}
(( segid A and resid 47 and name HB ))
(( segid A and resid 47 and name HA ))
5.000 3.200 0.000 peak 2188 weight 1.00000E+00 volume 7.43034E+08 ppm1 3.958 ppm2 1.841
ASSI { 1055}
(( segid A and resid 33 and name HA ))
(( segid A and resid 33 and name HB1 ))
5.000 3.200 0.000 peak 1055 weight 1.00000E+00 volume 1.01359E+09 ppm1 4.685 ppm2 1.406
ASSI { 1028}
(( segid A and resid 10 and name HA ))
(( segid A and resid 10 and name HG11))
5.000 3.200 0.000 peak 1028 weight 1.00000E+00 volume 2.81851E+08 ppm1 1.335 ppm2 4.295
ASSI { 1479}
(( segid A and resid 6 and name HA ))
( segid A and resid 7 and name HD2#)
6.000 4.200 0.000 peak 1479 weight 1.00000E+00 volume 4.74897E+08 ppm1 5.146 ppm2 0.765
! ASSI { 2326}
! (( segid A and resid 20 and name HD2 ))
! (( segid A and resid 80 and name HG1 ))
!
! 6.000 4.200 0.000 peak 2326 weight 1.00000E+00 volume 1.27240E+08 ppm1 1.999 ppm2 1.296
ASSI { 2176}
(( segid A and resid 72 and name HB ))
( segid A and resid 71 and name HB# )
6.000 4.200 0.000 peak 2176 weight 1.00000E+00 volume 4.11284E+08 ppm1 1.883 ppm2 1.149
ASSI { 1786}
(( segid A and resid 20 and name HD1 ))
(( segid A and resid 20 and name HA ))
6.000 4.200 0.000 peak 1786 weight 1.00000E+00 volume 2.68139E+06 ppm1 2.155 ppm2 4.144
ASSI { 2607}
( segid A and resid 33 and name HD2#)
( segid A and resid 33 and name HD1#)
5.000 3.200 0.000 peak 2607 weight 1.00000E+00 volume 1.50387E+07 ppm1 1.774 ppm2 0.780
ASSI { 1146}
(( segid A and resid 36 and name HB ))
(( segid A and resid 36 and name HA ))
5.000 3.200 0.000 peak 1146 weight 1.00000E+00 volume 2.62644E+08 ppm1 3.840 ppm2 1.954
ASSI { 2828}
(( segid A and resid 62 and name HB2 ))
(( segid A and resid 56 and name HA ))
6.000 4.200 0.000 peak 2828 weight 1.00000E+00 volume 9.89636E+05 ppm1 0.503 ppm2 5.549
ASSI { 2298}
(( segid A and resid 80 and name HD1 ))
( segid A and resid 79 and name HB# )
6.000 4.200 0.000 peak 2298 weight 1.00000E+00 volume 2.47546E+08 ppm1 1.541 ppm2 3.841
ASSI { 608}
(( segid A and resid 27 and name HB1 ))
(( segid A and resid 27 and name HB2 ))
4.000 2.200 0.000 peak 608 weight 1.00000E+00 volume 2.73130E+09 ppm1 4.853 ppm2 3.915
ASSI { 722}
(( segid A and resid 35 and name HB1 ))
(( segid A and resid 22 and name HA2 ))
6.000 4.200 0.000 peak 722 weight 1.00000E+00 volume 4.43203E+08 ppm1 4.338 ppm2 1.856
ASSI { 2245}
(( segid A and resid 57 and name HB2 ))
( segid A and resid 23 and name HB# )
6.000 4.200 0.000 peak 2245 weight 1.00000E+00 volume 5.45723E+08 ppm1 1.373 ppm2 3.323
ASSI { 1030}
(( segid A and resid 78 and name HA ))
(( segid A and resid 10 and name HG11))
6.000 4.200 0.000 peak 1030 weight 1.00000E+00 volume 1.85647E+08 ppm1 1.333 ppm2 5.030
! ASSI { 1480}
! (( segid A and resid 25 and name HB ))
! (( segid A and resid 45 and name HA ))
!
! 5.000 3.200 0.000 peak 1480 weight 1.00000E+00 volume 4.58425E+08 ppm1 1.764 ppm2 4.728
ASSI { 2439}
(( segid A and resid 26 and name HA ))
(( segid A and resid 30 and name HA2 ))
6.000 4.200 0.000 peak 2439 weight 1.00000E+00 volume 1.06350E+06 ppm1 5.445 ppm2 4.243
ASSI { 1101}
( segid A and resid 54 and name HB# )
( segid A and resid 61 and name HG2#)
6.000 4.200 0.000 peak 1101 weight 1.00000E+00 volume 6.02020E+08 ppm1 3.801 ppm2 0.727
ASSI { 915}
(( segid A and resid 44 and name HA ))
(( segid A and resid 44 and name HB1 ))
5.000 3.200 0.000 peak 915 weight 1.00000E+00 volume 6.93082E+08 ppm1 4.860 ppm2 0.948
ASSI { 605}
(( segid A and resid 57 and name HB2 ))
(( segid A and resid 57 and name HA ))
4.000 2.200 0.000 peak 605 weight 1.00000E+00 volume 9.90852E+08 ppm1 4.968 ppm2 3.325
ASSI { 821}
(( segid A and resid 63 and name HB1 ))
(( segid A and resid 63 and name HB2 ))
4.000 2.200 0.000 peak 821 weight 1.00000E+00 volume 2.33450E+09 ppm1 2.952 ppm2 3.392
ASSI { 1225}
( segid A and resid 61 and name HD1#)
(( segid A and resid 64 and name HA ))
6.000 4.200 0.000 peak 1225 weight 1.00000E+00 volume 2.49778E+08 ppm1 5.479 ppm2 0.853
ASSI { 937}
(( segid A and resid 78 and name HA ))
( segid A and resid 10 and name HG2#)
5.000 3.200 0.000 peak 937 weight 1.00000E+00 volume 1.46323E+09 ppm1 5.017 ppm2 0.805
ASSI { 2189}
( segid A and resid 47 and name HG2#)
(( segid A and resid 47 and name HA ))
4.000 2.200 0.000 peak 2189 weight 1.00000E+00 volume 2.54310E+09 ppm1 3.958 ppm2 0.773
ASSI { 2858}
(( segid A and resid 21 and name HB1 ))
(( segid A and resid 20 and name HD2 ))
6.000 4.200 0.000 peak 2858 weight 1.00000E+00 volume 1.20743E+06 ppm1 1.317 ppm2 2.915
ASSI { 1687}
(( segid A and resid 35 and name HB1 ))
(( segid A and resid 35 and name HB2 ))
2.800 1.000 0.000 peak 1687 weight 1.00000E+00 volume 2.05498E+10 ppm1 1.805 ppm2 1.845
ASSI { 2392}
(( segid A and resid 53 and name HB1 ))
(( segid A and resid 27 and name HB2 ))
6.000 4.200 0.000 peak 2392 weight 1.00000E+00 volume 1.87773E+06 ppm1 4.859 ppm2 1.569
ASSI { 1066}
(( segid A and resid 61 and name HB ))
( segid A and resid 61 and name HG2#)
4.000 2.200 0.000 peak 1066 weight 1.00000E+00 volume 1.38624E+09 ppm1 1.631 ppm2 0.730
ASSI { 1689}
(( segid A and resid 28 and name HA ))
(( segid A and resid 28 and name HB2 ))
4.000 2.200 0.000 peak 1689 weight 1.00000E+00 volume 9.30808E+08 ppm1 4.198 ppm2 2.175
ASSI { 1350}
(( segid A and resid 19 and name HA ))
(( segid A and resid 20 and name HA ))
6.000 4.200 0.000 peak 1350 weight 1.00000E+00 volume 2.68708E+07 ppm1 3.645 ppm2 4.137
ASSI { 18}
( segid A and resid 21 and name HE# )
(( segid A and resid 37 and name HA ))
6.000 4.200 0.000 peak 18 weight 1.00000E+00 volume 5.62935E+08 ppm1 4.195 ppm2 7.342
ASSI { 2148}
(( segid A and resid 81 and name HA ))
( segid A and resid 13 and name HD2#)
6.000 4.200 0.000 peak 2148 weight 1.00000E+00 volume 1.59723E+08 ppm1 5.139 ppm2 0.888
ASSI { 43}
(( segid A and resid 35 and name HA ))
(( segid A and resid 24 and name HA ))
4.000 2.200 0.000 peak 43 weight 1.00000E+00 volume 1.05569E+09 ppm1 5.285 ppm2 4.946
ASSI { 2085}
(( segid A and resid 49 and name HB1 ))
(( segid A and resid 49 and name HD2 ))
5.000 3.200 0.000 peak 2085 weight 1.00000E+00 volume 1.32986E+08 ppm1 3.743 ppm2 2.488
ASSI { 572}
(( segid A and resid 57 and name HB1 ))
(( segid A and resid 57 and name HB2 ))
4.000 2.200 0.000 peak 572 weight 1.00000E+00 volume 1.33971E+09 ppm1 3.721 ppm2 3.324
ASSI { 1438}
(( segid A and resid 64 and name HG1 ))
( segid A and resid 54 and name HB# )
6.000 4.200 0.000 peak 1438 weight 1.00000E+00 volume 8.77933E+07 ppm1 2.322 ppm2 3.765
ASSI { 1418}
(( segid A and resid 78 and name HB2 ))
( segid A and resid 10 and name HG2#)
5.000 3.200 0.000 peak 1418 weight 1.00000E+00 volume 1.08031E+09 ppm1 1.702 ppm2 0.802
ASSI { 586}
(( segid A and resid 53 and name HB2 ))
(( segid A and resid 27 and name HA ))
6.000 4.200 0.000 peak 586 weight 1.00000E+00 volume 1.13673E+08 ppm1 4.713 ppm2 1.319
ASSI { 2476}
(( segid A and resid 59 and name HA1 ))
(( segid A and resid 59 and name HA2 ))
4.000 2.200 0.000 peak 2476 weight 1.00000E+00 volume 4.27676E+07 ppm1 4.023 ppm2 3.661
ASSI { 1219}
( segid A and resid 64 and name HB# )
(( segid A and resid 64 and name HA ))
4.000 2.200 0.000 peak 1219 weight 1.00000E+00 volume 1.70181E+09 ppm1 5.479 ppm2 1.925
ASSI { 94}
(( segid A and resid 65 and name HA ))
( segid A and resid 65 and name HG2#)
4.000 2.200 0.000 peak 94 weight 1.00000E+00 volume 1.96320E+09 ppm1 4.701 ppm2 0.717
ASSI { 2222}
(( segid A and resid 81 and name HB2 ))
( segid A and resid 65 and name HG2#)
6.000 4.200 0.000 peak 2222 weight 1.00000E+00 volume 4.27601E+08 ppm1 3.306 ppm2 0.716
ASSI { 1834}
(( segid A and resid 38 and name HB2 ))
(( segid A and resid 38 and name HA ))
4.000 2.200 0.000 peak 1834 weight 1.00000E+00 volume 9.07672E+08 ppm1 2.705 ppm2 4.789
ASSI { 2183}
(( segid A and resid 49 and name HB1 ))
(( segid A and resid 49 and name HA ))
4.000 2.200 0.000 peak 2183 weight 1.00000E+00 volume 8.31345E+08 ppm1 3.878 ppm2 2.492
ASSI { 2071}
( segid A and resid 48 and name HG2#)
(( segid A and resid 48 and name HA ))
5.000 3.200 0.000 peak 2071 weight 1.00000E+00 volume 1.09013E+09 ppm1 4.680 ppm2 1.188
ASSI { 2291}
(( segid A and resid 84 and name HB1 ))
( segid A and resid 84 and name HG# )
4.000 2.200 0.000 peak 2291 weight 1.00000E+00 volume 1.15107E+10 ppm1 1.962 ppm2 2.218
ASSI { 669}
(( segid A and resid 80 and name HA ))
(( segid A and resid 80 and name HG2 ))
4.000 2.200 0.000 peak 669 weight 1.00000E+00 volume 1.36449E+09 ppm1 4.886 ppm2 2.202
ASSI { 1412}
(( segid A and resid 78 and name HB1 ))
(( segid A and resid 78 and name HB2 ))
4.000 2.200 0.000 peak 1412 weight 1.00000E+00 volume 3.19461E+09 ppm1 1.704 ppm2 1.457
ASSI { 2606}
( segid A and resid 44 and name HD1#)
( segid A and resid 33 and name HD2#)
6.000 4.200 0.000 peak 2606 weight 1.00000E+00 volume 4.00169E+06 ppm1 1.770 ppm2 0.507
ASSI { 2014}
(( segid A and resid 65 and name HA ))
(( segid A and resid 81 and name HB1 ))
6.000 4.200 0.000 peak 2014 weight 1.00000E+00 volume 9.86310E+07 ppm1 4.706 ppm2 2.632
ASSI { 606}
( segid A and resid 23 and name HB# )
(( segid A and resid 57 and name HA ))
6.000 4.200 0.000 peak 606 weight 1.00000E+00 volume 2.83021E+08 ppm1 4.969 ppm2 1.365
ASSI { 1879}
(( segid A and resid 7 and name HG ))
(( segid A and resid 7 and name HA ))
5.000 3.200 0.000 peak 1879 weight 1.00000E+00 volume 6.87187E+08 ppm1 1.461 ppm2 4.650
ASSI { 878}
( segid A and resid 36 and name HG2#)
(( segid A and resid 37 and name HA ))
6.000 4.200 0.000 peak 878 weight 1.00000E+00 volume 1.12391E+08 ppm1 4.197 ppm2 0.672
ASSI { 1660}
(( segid A and resid 35 and name HB2 ))
(( segid A and resid 22 and name HA1 ))
6.000 4.200 0.000 peak 1660 weight 1.00000E+00 volume 5.57736E+07 ppm1 1.835 ppm2 3.487
ASSI { 583}
( segid A and resid 53 and name HD2#)
(( segid A and resid 27 and name HA ))
4.000 2.200 0.000 peak 583 weight 1.00000E+00 volume 1.85136E+09 ppm1 4.711 ppm2 0.715
ASSI { 1972}
( segid A and resid 13 and name HD2#)
(( segid A and resid 13 and name HB2 ))
6.000 4.200 0.000 peak 1972 weight 1.00000E+00 volume 4.59973E+08 ppm1 1.836 ppm2 0.894
ASSI { 1736}
(( segid A and resid 58 and name HB1 ))
(( segid A and resid 58 and name HB2 ))
2.800 1.000 0.000 peak 1736 weight 1.00000E+00 volume 2.78715E+09 ppm1 3.031 ppm2 2.556
ASSI { 1616}
(( segid A and resid 18 and name HB2 ))
( segid A and resid 36 and name HG2#)
6.000 4.200 0.000 peak 1616 weight 1.00000E+00 volume 4.69682E+08 ppm1 1.863 ppm2 0.715
ASSI { 727}
(( segid A and resid 82 and name HB ))
( segid A and resid 82 and name HG2#)
4.000 2.200 0.000 peak 727 weight 1.00000E+00 volume 1.80404E+09 ppm1 4.335 ppm2 1.284
ASSI { 785}
(( segid A and resid 18 and name HB1 ))
( segid A and resid 36 and name HG2#)
5.000 3.200 0.000 peak 785 weight 1.00000E+00 volume 2.85796E+09 ppm1 0.691 ppm2 1.833
ASSI { 1011}
(( segid A and resid 10 and name HG11))
( segid A and resid 10 and name HG2#)
4.000 2.200 0.000 peak 1011 weight 1.00000E+00 volume 2.34022E+09 ppm1 1.334 ppm2 0.748
ASSI { 899}
(( segid A and resid 31 and name HB2 ))
( segid A and resid 31 and name HD# )
5.000 3.200 0.000 peak 899 weight 1.00000E+00 volume 4.18075E+08 ppm1 1.779 ppm2 3.155
ASSI { 1667}
( segid A and resid 35 and name HG# )
(( segid A and resid 35 and name HB2 ))
5.000 3.200 0.000 peak 1667 weight 1.00000E+00 volume 1.16830E+09 ppm1 1.844 ppm2 2.339
ASSI { 758}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 56 and name HA ))
6.000 4.200 0.000 peak 758 weight 1.00000E+00 volume 1.28244E+08 ppm1 5.517 ppm2 0.220
ASSI { 1823}
(( segid A and resid 24 and name HB1 ))
( segid A and resid 23 and name HB# )
6.000 4.200 0.000 peak 1823 weight 1.00000E+00 volume 5.59248E+07 ppm1 3.996 ppm2 1.384
ASSI { 2182}
(( segid A and resid 49 and name HG1 ))
(( segid A and resid 49 and name HA ))
5.000 3.200 0.000 peak 2182 weight 1.00000E+00 volume 5.61769E+08 ppm1 3.877 ppm2 2.229
ASSI { 1712}
( segid A and resid 39 and name HG# )
(( segid A and resid 39 and name HA ))
4.000 2.200 0.000 peak 1712 weight 1.00000E+00 volume 2.33792E+09 ppm1 3.856 ppm2 2.182
ASSI { 274}
(( segid A and resid 17 and name HA ))
(( segid A and resid 17 and name HB1 ))
4.000 2.200 0.000 peak 274 weight 1.00000E+00 volume 1.33372E+09 ppm1 4.057 ppm2 4.425
ASSI { 585}
(( segid A and resid 53 and name HB1 ))
(( segid A and resid 27 and name HA ))
6.000 4.200 0.000 peak 585 weight 1.00000E+00 volume 1.51061E+08 ppm1 4.713 ppm2 1.542
ASSI { 2307}
(( segid A and resid 80 and name HA ))
(( segid A and resid 79 and name HA ))
6.000 4.200 0.000 peak 2307 weight 1.00000E+00 volume 1.02177E+08 ppm1 4.885 ppm2 5.096
ASSI { 1223}
(( segid A and resid 64 and name HB1 ))
(( segid A and resid 54 and name HA ))
5.000 3.200 0.000 peak 1223 weight 1.00000E+00 volume 3.36194E+08 ppm1 5.014 ppm2 1.921
ASSI { 1981}
(( segid A and resid 13 and name HB1 ))
(( segid A and resid 13 and name HG ))
4.000 2.200 0.000 peak 1981 weight 1.00000E+00 volume 2.72564E+09 ppm1 1.927 ppm2 1.723
ASSI { 2200}
(( segid A and resid 53 and name HG ))
( segid A and resid 65 and name HG2#)
5.000 3.200 0.000 peak 2200 weight 1.00000E+00 volume 3.57654E+09 ppm1 0.720 ppm2 1.522
ASSI { 96}
(( segid A and resid 81 and name HB2 ))
(( segid A and resid 81 and name HA ))
5.000 3.200 0.000 peak 96 weight 1.00000E+00 volume 9.51349E+08 ppm1 3.307 ppm2 5.125
ASSI { 376}
(( segid A and resid 17 and name HB1 ))
(( segid A and resid 17 and name HB2 ))
2.800 1.000 0.000 peak 376 weight 1.00000E+00 volume 2.04485E+09 ppm1 3.884 ppm2 4.056
ASSI { 1488}
(( segid A and resid 6 and name HG1 ))
(( segid A and resid 6 and name HD2 ))
4.000 2.200 0.000 peak 1488 weight 1.00000E+00 volume 1.41029E+09 ppm1 1.502 ppm2 3.152
ASSI { 1691}
(( segid A and resid 28 and name HG2 ))
(( segid A and resid 28 and name HA ))
4.000 2.200 0.000 peak 1691 weight 1.00000E+00 volume 1.18108E+09 ppm1 4.198 ppm2 2.507
ASSI { 2031}
(( segid A and resid 34 and name HA1 ))
( segid A and resid 25 and name HG2#)
6.000 4.200 0.000 peak 2031 weight 1.00000E+00 volume 1.80661E+09 ppm1 4.070 ppm2 0.748
ASSI { 813}
(( segid A and resid 38 and name HA ))
(( segid A and resid 21 and name HB1 ))
5.000 3.200 0.000 peak 813 weight 1.00000E+00 volume 7.20472E+07 ppm1 2.925 ppm2 4.793
ASSI { 2077}
( segid A and resid 52 and name HG2#)
(( segid A and resid 52 and name HB ))
5.000 3.200 0.000 peak 2077 weight 1.00000E+00 volume 2.42067E+09 ppm1 3.925 ppm2 1.074
ASSI { 1232}
( segid A and resid 13 and name HD2#)
(( segid A and resid 17 and name HB1 ))
6.000 4.200 0.000 peak 1232 weight 1.00000E+00 volume 8.55307E+07 ppm1 4.060 ppm2 0.896
ASSI { 1752}
(( segid A and resid 57 and name HB2 ))
(( segid A and resid 60 and name HG2 ))
6.000 4.200 0.000 peak 1752 weight 1.00000E+00 volume 4.83404E+07 ppm1 1.014 ppm2 3.328
ASSI { 2743}
( segid A and resid 39 and name HG# )
(( segid A and resid 39 and name HB2 ))
4.000 2.200 0.000 peak 2743 weight 1.00000E+00 volume 4.22026E+07 ppm1 2.078 ppm2 2.172
ASSI { 391}
(( segid A and resid 26 and name HB ))
(( segid A and resid 32 and name HA ))
5.000 3.200 0.000 peak 391 weight 1.00000E+00 volume 3.26037E+08 ppm1 4.428 ppm2 3.992
class N15
ASSI { 654}
(( segid A and resid 34 and name HA1 ))
(( segid A and resid 34 and name HN ))
4.000 2.200 0.000 peak 654 weight 1.00000E+00 volume 1.78770E+09 ppm1 7.582 ppm2 4.048
ASSI { 666}
(( segid A and resid 40 and name HA1 ))
(( segid A and resid 40 and name HN ))
4.000 2.200 0.000 peak 666 weight 1.00000E+00 volume 2.85255E+09 ppm1 8.852 ppm2 3.233
ASSI { 279}
(( segid A and resid 27 and name HN ))
(( segid A and resid 31 and name HN ))
5.000 3.200 0.000 peak 279 weight 1.00000E+00 volume 2.83235E+08 ppm1 9.033 ppm2 7.441
ASSI { 573}
(( segid A and resid 7 and name HA ))
(( segid A and resid 7 and name HN ))
5.000 3.200 0.000 peak 573 weight 1.00000E+00 volume 7.84105E+08 ppm1 8.526 ppm2 4.718
ASSI { 816}
( segid A and resid 47 and name HG2#)
(( segid A and resid 48 and name HN ))
5.000 3.200 0.000 peak 816 weight 1.00000E+00 volume 1.64392E+07 ppm1 9.548 ppm2 0.759
ASSI { 209}
(( segid A and resid 16 and name HN ))
(( segid A and resid 15 and name HN ))
4.000 2.200 0.000 peak 209 weight 1.00000E+00 volume 2.26458E+09 ppm1 7.837 ppm2 8.213
ASSI { 782}
(( segid A and resid 84 and name HE22))
(( segid A and resid 84 and name HE21))
2.500 0.700 0.000 peak 782 weight 1.00000E+00 volume 2.31186E+08 ppm1 7.221 ppm2 6.647
ASSI { 634}
(( segid A and resid 28 and name HB2 ))
(( segid A and resid 28 and name HN ))
4.000 2.200 0.000 peak 634 weight 1.00000E+00 volume 1.16123E+09 ppm1 9.613 ppm2 2.164
ASSI { 691}
(( segid A and resid 60 and name HG2 ))
(( segid A and resid 60 and name HN ))
5.000 3.200 0.000 peak 691 weight 1.00000E+00 volume 7.74889E+08 ppm1 7.370 ppm2 1.009
ASSI { 577}
(( segid A and resid 8 and name HB1 ))
(( segid A and resid 8 and name HN ))
4.000 2.200 0.000 peak 577 weight 1.00000E+00 volume 1.12926E+09 ppm1 8.539 ppm2 2.526
ASSI { 640}
(( segid A and resid 31 and name HB1 ))
(( segid A and resid 31 and name HN ))
4.000 2.200 0.000 peak 640 weight 1.00000E+00 volume 4.53117E+09 ppm1 7.431 ppm2 1.660
ASSI { 542}
(( segid A and resid 51 and name HB1 ))
(( segid A and resid 51 and name HN ))
4.000 2.200 0.000 peak 542 weight 1.00000E+00 volume 3.22450E+09 ppm1 7.693 ppm2 1.832
ASSI { 505}
(( segid A and resid 80 and name HA ))
(( segid A and resid 81 and name HN ))
2.800 1.000 0.000 peak 505 weight 1.00000E+00 volume 5.61433E+09 ppm1 8.735 ppm2 4.867
ASSI { 598}
(( segid A and resid 13 and name HG ))
(( segid A and resid 14 and name HN ))
5.000 3.200 0.000 peak 598 weight 1.00000E+00 volume 3.54852E+09 ppm1 8.740 ppm2 1.703
ASSI { 659}
(( segid A and resid 36 and name HB ))
(( segid A and resid 36 and name HN ))
4.000 2.200 0.000 peak 659 weight 1.00000E+00 volume 4.41975E+09 ppm1 8.796 ppm2 1.922
ASSI { 486}
(( segid A and resid 71 and name HN ))
(( segid A and resid 72 and name HN ))
5.000 3.200 0.000 peak 486 weight 1.00000E+00 volume 3.46483E+08 ppm1 7.447 ppm2 7.962
ASSI { 108}
(( segid A and resid 43 and name HZ2 ))
(( segid A and resid 43 and name HE1 ))
4.000 2.200 0.000 peak 108 weight 1.00000E+00 volume 1.56260E+09 ppm1 9.728 ppm2 7.193
ASSI { 492}
(( segid A and resid 74 and name HN ))
(( segid A and resid 75 and name HN ))
5.000 3.200 0.000 peak 492 weight 1.00000E+00 volume 4.55019E+08 ppm1 8.789 ppm2 7.751
ASSI { 255}
(( segid A and resid 24 and name HN ))
(( segid A and resid 56 and name HN ))
5.000 3.200 0.000 peak 255 weight 1.00000E+00 volume 6.09382E+08 ppm1 8.775 ppm2 9.279
ASSI { 514}
(( segid A and resid 7 and name HN ))
(( segid A and resid 6 and name HN ))
5.000 3.200 0.000 peak 514 weight 1.00000E+00 volume 1.99326E+08 ppm1 8.171 ppm2 8.531
ASSI { 810}
(( segid A and resid 65 and name HA ))
(( segid A and resid 66 and name HN ))
2.800 1.000 0.000 peak 810 weight 1.00000E+00 volume 4.58072E+07 ppm1 9.036 ppm2 4.678
ASSI { 349}
(( segid A and resid 10 and name HA ))
(( segid A and resid 42 and name HN ))
5.000 3.200 0.000 peak 349 weight 1.00000E+00 volume 3.97449E+08 ppm1 9.296 ppm2 4.287
ASSI { 584}
(( segid A and resid 11 and name HA ))
(( segid A and resid 11 and name HN ))
4.000 2.200 0.000 peak 584 weight 1.00000E+00 volume 1.22565E+09 ppm1 8.767 ppm2 5.141
ASSI { 330}
(( segid A and resid 36 and name HN ))
(( segid A and resid 37 and name HN ))
5.000 3.200 0.000 peak 330 weight 1.00000E+00 volume 5.71000E+08 ppm1 9.069 ppm2 8.803
ASSI { 239}
(( segid A and resid 22 and name HN ))
(( segid A and resid 23 and name HN ))
4.000 2.200 0.000 peak 239 weight 1.00000E+00 volume 1.36423E+09 ppm1 8.940 ppm2 7.695
ASSI { 626}
(( segid A and resid 43 and name HB1 ))
(( segid A and resid 43 and name HN ))
4.000 2.200 0.000 peak 626 weight 1.00000E+00 volume 1.46810E+09 ppm1 8.309 ppm2 3.156
ASSI { 799}
(( segid A and resid 56 and name HB2 ))
(( segid A and resid 56 and name HD22))
5.000 3.200 0.000 peak 799 weight 1.00000E+00 volume 3.06906E+06 ppm1 6.356 ppm2 2.409
ASSI { 283}
(( segid A and resid 26 and name HA ))
(( segid A and resid 27 and name HN ))
4.000 2.200 0.000 peak 283 weight 1.00000E+00 volume 3.67634E+09 ppm1 9.027 ppm2 5.415
ASSI { 557}
(( segid A and resid 21 and name HA ))
(( segid A and resid 21 and name HN ))
4.000 2.200 0.000 peak 557 weight 1.00000E+00 volume 1.54983E+09 ppm1 7.986 ppm2 3.912
ASSI { 282}
(( segid A and resid 31 and name HA ))
(( segid A and resid 27 and name HN ))
5.000 3.200 0.000 peak 282 weight 1.00000E+00 volume 6.71966E+08 ppm1 9.030 ppm2 4.392
ASSI { 725}
( segid A and resid 61 and name HG2#)
(( segid A and resid 61 and name HN ))
5.000 3.200 0.000 peak 725 weight 1.00000E+00 volume 9.73486E+08 ppm1 8.027 ppm2 0.724
ASSI { 787}
(( segid A and resid 84 and name HB2 ))
(( segid A and resid 84 and name HN ))
4.000 2.200 0.000 peak 787 weight 1.00000E+00 volume 1.47222E+07 ppm1 8.447 ppm2 1.799
ASSI { 386}
(( segid A and resid 65 and name HB ))
(( segid A and resid 53 and name HN ))
5.000 3.200 0.000 peak 386 weight 1.00000E+00 volume 5.04316E+08 ppm1 9.369 ppm2 1.784
ASSI { 537}
(( segid A and resid 36 and name HN ))
(( segid A and resid 35 and name HN ))
5.000 3.200 0.000 peak 537 weight 1.00000E+00 volume 1.45038E+08 ppm1 8.437 ppm2 8.797
ASSI { 783}
(( segid A and resid 84 and name HA ))
(( segid A and resid 84 and name HN ))
4.000 2.200 0.000 peak 783 weight 1.00000E+00 volume 1.06710E+07 ppm1 8.450 ppm2 4.191
ASSI { 747}
( segid A and resid 42 and name HB# )
(( segid A and resid 42 and name HN ))
5.000 3.200 0.000 peak 747 weight 1.00000E+00 volume 3.25040E+09 ppm1 9.307 ppm2 1.023
ASSI { 147}
(( segid A and resid 75 and name HE22))
(( segid A and resid 75 and name HE21))
2.500 0.700 0.000 peak 147 weight 1.00000E+00 volume 1.40608E+10 ppm1 6.730 ppm2 7.410
ASSI { 625}
(( segid A and resid 25 and name HB ))
(( segid A and resid 25 and name HN ))
4.000 2.200 0.000 peak 625 weight 1.00000E+00 volume 2.08319E+09 ppm1 8.331 ppm2 1.721
ASSI { 819}
(( segid A and resid 45 and name HB2 ))
(( segid A and resid 45 and name HN ))
5.000 3.200 0.000 peak 819 weight 1.00000E+00 volume 8.02646E+06 ppm1 8.336 ppm2 3.641
ASSI { 317}
(( segid A and resid 34 and name HA1 ))
(( segid A and resid 35 and name HN ))
4.000 2.200 0.000 peak 317 weight 1.00000E+00 volume 3.24030E+09 ppm1 8.431 ppm2 4.048
ASSI { 607}
(( segid A and resid 16 and name HA2 ))
(( segid A and resid 16 and name HN ))
4.000 2.200 0.000 peak 607 weight 1.00000E+00 volume 3.14532E+09 ppm1 8.209 ppm2 4.358
ASSI { 98}
(( segid A and resid 57 and name HA ))
(( segid A and resid 57 and name HN ))
4.000 2.200 0.000 peak 98 weight 1.00000E+00 volume 9.47153E+08 ppm1 8.246 ppm2 4.950
ASSI { 2}
(( segid A and resid 57 and name HD1 ))
(( segid A and resid 57 and name HE1 ))
2.800 1.000 0.000 peak 2 weight 1.00000E+00 volume 4.12403E+09 ppm1 10.190 ppm2 7.170
ASSI { 530}
(( segid A and resid 25 and name HN ))
(( segid A and resid 26 and name HN ))
6.000 4.200 0.000 peak 530 weight 1.00000E+00 volume 1.40306E+08 ppm1 9.522 ppm2 8.336
ASSI { 457}
( segid A and resid 55 and name HG2#)
(( segid A and resid 63 and name HN ))
6.000 4.200 0.000 peak 457 weight 1.00000E+00 volume 5.25105E+08 ppm1 7.823 ppm2 1.019
ASSI { 394}
( segid A and resid 52 and name HG2#)
(( segid A and resid 65 and name HN ))
6.000 4.200 0.000 peak 394 weight 1.00000E+00 volume 1.09319E+09 ppm1 8.777 ppm2 1.064
ASSI { 338}
(( segid A and resid 39 and name HA ))
(( segid A and resid 40 and name HN ))
4.000 2.200 0.000 peak 338 weight 1.00000E+00 volume 3.28938E+09 ppm1 8.852 ppm2 3.861
ASSI { 513}
(( segid A and resid 27 and name HN ))
(( segid A and resid 30 and name HN ))
5.000 3.200 0.000 peak 513 weight 1.00000E+00 volume 2.15579E+08 ppm1 8.049 ppm2 9.027
ASSI { 789}
(( segid A and resid 58 and name HB2 ))
(( segid A and resid 58 and name HN ))
5.000 3.200 0.000 peak 789 weight 1.00000E+00 volume 3.42482E+06 ppm1 9.448 ppm2 3.017
ASSI { 410}
(( segid A and resid 63 and name HN ))
(( segid A and resid 62 and name HN ))
4.000 2.200 0.000 peak 410 weight 1.00000E+00 volume 2.46762E+09 ppm1 7.828 ppm2 8.504
ASSI { 416}
(( segid A and resid 57 and name HN ))
(( segid A and resid 62 and name HN ))
5.000 3.200 0.000 peak 416 weight 1.00000E+00 volume 4.83916E+08 ppm1 8.240 ppm2 8.500
ASSI { 90}
(( segid A and resid 56 and name HB1 ))
(( segid A and resid 56 and name HD21))
5.000 3.200 0.000 peak 90 weight 1.00000E+00 volume 5.17395E+08 ppm1 6.755 ppm2 2.724
ASSI { 817}
( segid A and resid 48 and name HG2#)
(( segid A and resid 48 and name HN ))
6.000 4.200 0.000 peak 817 weight 1.00000E+00 volume 4.65328E+06 ppm1 9.543 ppm2 1.170
ASSI { 234}
(( segid A and resid 17 and name HB2 ))
(( segid A and resid 18 and name HN ))
4.000 2.200 0.000 peak 234 weight 1.00000E+00 volume 1.59603E+09 ppm1 8.224 ppm2 3.873
ASSI { 431}
(( segid A and resid 59 and name HA1 ))
(( segid A and resid 60 and name HN ))
5.000 3.200 0.000 peak 431 weight 1.00000E+00 volume 1.38557E+09 ppm1 7.375 ppm2 3.658
ASSI { 204}
(( segid A and resid 14 and name HN ))
(( segid A and resid 13 and name HN ))
4.000 2.200 0.000 peak 204 weight 1.00000E+00 volume 7.21488E+08 ppm1 8.738 ppm2 8.830
ASSI { 809}
(( segid A and resid 66 and name HB1 ))
(( segid A and resid 66 and name HN ))
4.000 2.200 0.000 peak 809 weight 1.00000E+00 volume 2.14695E+07 ppm1 9.035 ppm2 2.566
ASSI { 296}
(( segid A and resid 27 and name HB1 ))
(( segid A and resid 30 and name HN ))
5.000 3.200 0.000 peak 296 weight 1.00000E+00 volume 2.67962E+08 ppm1 8.055 ppm2 3.960
ASSI { 440}
(( segid A and resid 58 and name HB2 ))
(( segid A and resid 62 and name HE22))
5.000 3.200 0.000 peak 440 weight 1.00000E+00 volume 4.67294E+08 ppm1 6.012 ppm2 3.002
ASSI { 752}
(( segid A and resid 59 and name HA2 ))
(( segid A and resid 59 and name HN ))
4.000 2.200 0.000 peak 752 weight 1.00000E+00 volume 2.12273E+09 ppm1 8.455 ppm2 4.010
ASSI { 458}
(( segid A and resid 62 and name HB2 ))
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 458 weight 1.00000E+00 volume 7.03168E+08 ppm1 7.829 ppm2 0.502
ASSI { 729}
(( segid A and resid 61 and name HA ))
(( segid A and resid 61 and name HN ))
4.000 2.200 0.000 peak 729 weight 1.00000E+00 volume 9.19391E+08 ppm1 8.025 ppm2 3.868
ASSI { 272}
(( segid A and resid 54 and name HA ))
(( segid A and resid 26 and name HN ))
4.000 2.200 0.000 peak 272 weight 1.00000E+00 volume 5.40998E+08 ppm1 9.529 ppm2 4.997
ASSI { 268}
(( segid A and resid 25 and name HB ))
(( segid A and resid 26 and name HN ))
5.000 3.200 0.000 peak 268 weight 1.00000E+00 volume 6.36913E+08 ppm1 9.528 ppm2 1.729
ASSI { 502}
(( segid A and resid 78 and name HA ))
(( segid A and resid 77 and name HN ))
4.000 2.200 0.000 peak 502 weight 1.00000E+00 volume 5.58867E+09 ppm1 8.404 ppm2 4.990
ASSI { 157}
(( segid A and resid 3 and name HN ))
(( segid A and resid 3 and name HA ))
5.000 3.200 0.000 peak 157 weight 1.00000E+00 volume 7.05706E+08 ppm1 8.158 ppm2 4.331
ASSI { 815}
(( segid A and resid 47 and name HB ))
(( segid A and resid 48 and name HN ))
5.000 3.200 0.000 peak 815 weight 1.00000E+00 volume 6.71736E+06 ppm1 9.543 ppm2 1.829
ASSI { 370}
(( segid A and resid 50 and name HN ))
(( segid A and resid 67 and name HA ))
4.000 2.200 0.000 peak 370 weight 1.00000E+00 volume 7.00379E+09 ppm1 7.223 ppm2 3.862
ASSI { 645}
(( segid A and resid 32 and name HG2 ))
(( segid A and resid 32 and name HN ))
4.000 2.200 0.000 peak 645 weight 1.00000E+00 volume 4.31497E+09 ppm1 8.920 ppm2 2.062
OR { 645}
( segid A and resid 32 and name HB# )
(( segid A and resid 32 and name HN ))
ASSI { 588}
(( segid A and resid 41 and name HA ))
(( segid A and resid 11 and name HN ))
5.000 3.200 0.000 peak 588 weight 1.00000E+00 volume 1.72164E+09 ppm1 8.767 ppm2 4.648
ASSI { 480}
(( segid A and resid 70 and name HN ))
( segid A and resid 69 and name HG# )
5.000 3.200 0.000 peak 480 weight 1.00000E+00 volume 3.92636E+08 ppm1 7.196 ppm2 2.228
ASSI { 456}
( segid A and resid 61 and name HG2#)
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 456 weight 1.00000E+00 volume 1.37158E+09 ppm1 7.822 ppm2 0.708
ASSI { 715}
( segid A and resid 65 and name HG2#)
(( segid A and resid 65 and name HN ))
5.000 3.200 0.000 peak 715 weight 1.00000E+00 volume 2.76644E+09 ppm1 8.772 ppm2 0.703
ASSI { 560}
(( segid A and resid 82 and name HA ))
(( segid A and resid 82 and name HN ))
4.000 2.200 0.000 peak 560 weight 1.00000E+00 volume 1.19598E+09 ppm1 9.376 ppm2 4.933
ASSI { 61}
(( segid A and resid 18 and name HE22))
(( segid A and resid 18 and name HE21))
2.500 0.700 0.000 peak 61 weight 1.00000E+00 volume 1.29124E+10 ppm1 7.055 ppm2 6.623
ASSI { 481}
( segid A and resid 69 and name HB# )
(( segid A and resid 70 and name HN ))
4.000 2.200 0.000 peak 481 weight 1.00000E+00 volume 1.52223E+09 ppm1 7.196 ppm2 2.033
ASSI { 706}
(( segid A and resid 53 and name HB1 ))
(( segid A and resid 53 and name HN ))
4.000 2.200 0.000 peak 706 weight 1.00000E+00 volume 3.43573E+09 ppm1 9.368 ppm2 1.522
OR { 706}
(( segid A and resid 53 and name HG ))
(( segid A and resid 53 and name HN ))
ASSI { 630}
( segid A and resid 26 and name HG2#)
(( segid A and resid 26 and name HN ))
5.000 3.200 0.000 peak 630 weight 1.00000E+00 volume 1.51597E+09 ppm1 9.527 ppm2 1.013
ASSI { 93}
( segid A and resid 26 and name HG2#)
(( segid A and resid 56 and name HD21))
5.000 3.200 0.000 peak 93 weight 1.00000E+00 volume 8.45540E+08 ppm1 6.753 ppm2 1.017
ASSI { 636}
(( segid A and resid 30 and name HA2 ))
(( segid A and resid 30 and name HN ))
4.000 2.200 0.000 peak 636 weight 1.00000E+00 volume 3.18730E+09 ppm1 8.050 ppm2 4.218
ASSI { 171}
(( segid A and resid 7 and name HG ))
(( segid A and resid 8 and name HN ))
4.000 2.200 0.000 peak 171 weight 1.00000E+00 volume 1.03260E+09 ppm1 8.530 ppm2 1.438
ASSI { 329}
(( segid A and resid 37 and name HN ))
(( segid A and resid 41 and name HN ))
5.000 3.200 0.000 peak 329 weight 1.00000E+00 volume 2.48506E+08 ppm1 9.088 ppm2 7.355
ASSI { 78}
(( segid A and resid 34 and name HN ))
(( segid A and resid 33 and name HN ))
4.000 2.200 0.000 peak 78 weight 1.00000E+00 volume 3.39510E+09 ppm1 7.583 ppm2 9.127
ASSI { 357}
(( segid A and resid 7 and name HG ))
(( segid A and resid 45 and name HN ))
5.000 3.200 0.000 peak 357 weight 1.00000E+00 volume 4.97103E+08 ppm1 8.332 ppm2 1.399
ASSI { 395}
(( segid A and resid 53 and name HB2 ))
(( segid A and resid 65 and name HN ))
5.000 3.200 0.000 peak 395 weight 1.00000E+00 volume 2.82426E+08 ppm1 8.776 ppm2 1.262
ASSI { 768}
(( segid A and resid 23 and name HA ))
(( segid A and resid 24 and name HN ))
2.800 1.000 0.000 peak 768 weight 1.00000E+00 volume 3.84760E+07 ppm1 8.782 ppm2 4.697
ASSI { 739}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 61 and name HN ))
5.000 3.200 0.000 peak 739 weight 1.00000E+00 volume 4.69704E+08 ppm1 8.024 ppm2 1.160
ASSI { 632}
(( segid A and resid 28 and name HA ))
(( segid A and resid 28 and name HN ))
4.000 2.200 0.000 peak 632 weight 1.00000E+00 volume 9.98745E+08 ppm1 9.613 ppm2 4.185
ASSI { 121}
(( segid A and resid 43 and name HA ))
(( segid A and resid 43 and name HN ))
2.800 1.000 0.000 peak 121 weight 1.00000E+00 volume 9.93037E+09 ppm1 8.318 ppm2 4.953
ASSI { 206}
(( segid A and resid 13 and name HB2 ))
(( segid A and resid 15 and name HN ))
4.000 2.200 0.000 peak 206 weight 1.00000E+00 volume 3.11782E+09 ppm1 7.835 ppm2 1.882
ASSI { 359}
( segid A and resid 7 and name HD2#)
(( segid A and resid 45 and name HN ))
5.000 3.200 0.000 peak 359 weight 1.00000E+00 volume 1.45773E+09 ppm1 8.336 ppm2 0.766
ASSI { 452}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 62 and name HE21))
5.000 3.200 0.000 peak 452 weight 1.00000E+00 volume 5.04443E+08 ppm1 6.617 ppm2 0.213
ASSI { 490}
(( segid A and resid 4 and name HA1 ))
(( segid A and resid 74 and name HN ))
5.000 3.200 0.000 peak 490 weight 1.00000E+00 volume 5.24976E+08 ppm1 8.785 ppm2 3.906
ASSI { 436}
(( segid A and resid 61 and name HA ))
(( segid A and resid 62 and name HN ))
4.000 2.200 0.000 peak 436 weight 1.00000E+00 volume 2.92889E+09 ppm1 8.505 ppm2 3.871
ASSI { 596}
( segid A and resid 13 and name HD2#)
(( segid A and resid 13 and name HN ))
5.000 3.200 0.000 peak 596 weight 1.00000E+00 volume 1.64333E+09 ppm1 8.859 ppm2 0.877
ASSI { 286}
(( segid A and resid 30 and name HA1 ))
(( segid A and resid 31 and name HN ))
5.000 3.200 0.000 peak 286 weight 1.00000E+00 volume 5.93490E+08 ppm1 7.426 ppm2 3.625
ASSI { 763}
(( segid A and resid 41 and name HB1 ))
(( segid A and resid 41 and name HN ))
2.800 1.000 0.000 peak 763 weight 1.00000E+00 volume 6.68309E+09 ppm1 7.368 ppm2 1.607
ASSI { 419}
(( segid A and resid 56 and name HA ))
(( segid A and resid 62 and name HN ))
4.000 2.200 0.000 peak 419 weight 1.00000E+00 volume 9.13309E+08 ppm1 8.508 ppm2 5.498
ASSI { 207}
( segid A and resid 14 and name HB# )
(( segid A and resid 15 and name HN ))
5.000 3.200 0.000 peak 207 weight 1.00000E+00 volume 2.34743E+09 ppm1 7.838 ppm2 1.509
ASSI { 541}
( segid A and resid 52 and name HG2#)
(( segid A and resid 51 and name HN ))
6.000 4.200 0.000 peak 541 weight 1.00000E+00 volume 2.48945E+08 ppm1 7.696 ppm2 1.171
ASSI { 54}
(( segid A and resid 56 and name HD22))
(( segid A and resid 56 and name HD21))
2.800 1.000 0.000 peak 54 weight 1.00000E+00 volume 7.42545E+09 ppm1 6.355 ppm2 6.754
ASSI { 821}
(( segid A and resid 44 and name HB1 ))
(( segid A and resid 44 and name HN ))
5.000 3.200 0.000 peak 821 weight 1.00000E+00 volume 6.55308E+06 ppm1 8.872 ppm2 0.922
ASSI { 736}
(( segid A and resid 64 and name HG1 ))
(( segid A and resid 64 and name HN ))
5.000 3.200 0.000 peak 736 weight 1.00000E+00 volume 4.48333E+08 ppm1 8.912 ppm2 2.289
ASSI { 823}
(( segid A and resid 44 and name HA ))
(( segid A and resid 44 and name HN ))
4.000 2.200 0.000 peak 823 weight 1.00000E+00 volume 3.46456E+07 ppm1 8.877 ppm2 5.020
ASSI { 232}
(( segid A and resid 17 and name HA ))
(( segid A and resid 18 and name HN ))
4.000 2.200 0.000 peak 232 weight 1.00000E+00 volume 2.75502E+07 ppm1 8.225 ppm2 4.417
ASSI { 655}
( segid A and resid 35 and name HB# )
(( segid A and resid 35 and name HN ))
4.000 2.200 0.000 peak 655 weight 1.00000E+00 volume 3.08550E+09 ppm1 8.433 ppm2 1.816
ASSI { 159}
(( segid A and resid 4 and name HA1 ))
(( segid A and resid 5 and name HN ))
5.000 3.200 0.000 peak 159 weight 1.00000E+00 volume 2.94353E+08 ppm1 8.770 ppm2 3.923
ASSI { 275}
(( segid A and resid 26 and name HN ))
(( segid A and resid 54 and name HN ))
5.000 3.200 0.000 peak 275 weight 1.00000E+00 volume 6.59304E+08 ppm1 9.525 ppm2 8.943
ASSI { 688}
(( segid A and resid 60 and name HB2 ))
(( segid A and resid 60 and name HN ))
4.000 2.200 0.000 peak 688 weight 1.00000E+00 volume 2.66206E+09 ppm1 7.372 ppm2 1.613
ASSI { 744}
(( segid A and resid 76 and name HN ))
( segid A and resid 76 and name HG# )
4.000 2.200 0.000 peak 744 weight 1.00000E+00 volume 3.26930E+09 ppm1 8.287 ppm2 2.031
ASSI { 775}
(( segid A and resid 61 and name HA ))
(( segid A and resid 57 and name HN ))
5.000 3.200 0.000 peak 775 weight 1.00000E+00 volume 7.53488E+06 ppm1 8.245 ppm2 3.900
ASSI { 841}
(( segid A and resid 57 and name HE1 ))
(( segid A and resid 62 and name HE21))
5.000 3.200 0.000 peak 841 weight 1.00000E+00 volume 3.92034E+06 ppm1 10.194 ppm2 6.621
ASSI { 376}
(( segid A and resid 51 and name HN ))
(( segid A and resid 67 and name HA ))
4.000 2.200 0.000 peak 376 weight 1.00000E+00 volume 1.27862E+09 ppm1 7.693 ppm2 3.884
ASSI { 785}
( segid A and resid 84 and name HG# )
(( segid A and resid 84 and name HN ))
5.000 3.200 0.000 peak 785 weight 1.00000E+00 volume 7.30050E+06 ppm1 8.448 ppm2 2.216
ASSI { 375}
(( segid A and resid 50 and name HA2 ))
(( segid A and resid 51 and name HN ))
5.000 3.200 0.000 peak 375 weight 1.00000E+00 volume 6.48600E+08 ppm1 7.694 ppm2 4.304
ASSI { 601}
(( segid A and resid 36 and name HA ))
(( segid A and resid 36 and name HN ))
5.000 3.200 0.000 peak 601 weight 1.00000E+00 volume 1.02692E+09 ppm1 8.795 ppm2 3.838
ASSI { 284}
(( segid A and resid 27 and name HB1 ))
(( segid A and resid 27 and name HN ))
4.000 2.200 0.000 peak 284 weight 1.00000E+00 volume 2.38828E+09 ppm1 9.028 ppm2 3.942
ASSI { 178}
(( segid A and resid 10 and name HB ))
(( segid A and resid 79 and name HN ))
4.000 2.200 0.000 peak 178 weight 1.00000E+00 volume 2.26798E+09 ppm1 8.948 ppm2 1.660
ASSI { 570}
( segid A and resid 7 and name HD2#)
(( segid A and resid 7 and name HN ))
6.000 4.200 0.000 peak 570 weight 1.00000E+00 volume 1.06449E+09 ppm1 8.526 ppm2 0.751
ASSI { 603}
(( segid A and resid 15 and name HB2 ))
(( segid A and resid 15 and name HN ))
4.000 2.200 0.000 peak 603 weight 1.00000E+00 volume 1.72087E+09 ppm1 7.839 ppm2 2.595
ASSI { 746}
(( segid A and resid 8 and name HB2 ))
(( segid A and resid 77 and name HN ))
5.000 3.200 0.000 peak 746 weight 1.00000E+00 volume 2.49864E+08 ppm1 8.399 ppm2 2.740
ASSI { 549}
(( segid A and resid 56 and name HB1 ))
(( segid A and resid 57 and name HN ))
5.000 3.200 0.000 peak 549 weight 1.00000E+00 volume 3.05837E+08 ppm1 8.246 ppm2 2.703
ASSI { 820}
( segid A and resid 25 and name HG2#)
(( segid A and resid 44 and name HN ))
6.000 4.200 0.000 peak 820 weight 1.00000E+00 volume 4.61050E+06 ppm1 8.871 ppm2 0.756
ASSI { 315}
( segid A and resid 44 and name HD2#)
(( segid A and resid 35 and name HN ))
6.000 4.200 0.000 peak 315 weight 1.00000E+00 volume 8.66529E+08 ppm1 8.431 ppm2 0.487
ASSI { 430}
(( segid A and resid 59 and name HA2 ))
(( segid A and resid 60 and name HN ))
5.000 3.200 0.000 peak 430 weight 1.00000E+00 volume 5.48359E+08 ppm1 7.369 ppm2 4.009
ASSI { 792}
(( segid A and resid 76 and name HG2 ))
(( segid A and resid 76 and name HE22))
4.000 2.200 0.000 peak 792 weight 1.00000E+00 volume 1.12998E+07 ppm1 6.604 ppm2 2.022
ASSI { 711}
( segid A and resid 69 and name HG# )
(( segid A and resid 69 and name HN ))
5.000 3.200 0.000 peak 711 weight 1.00000E+00 volume 8.50593E+08 ppm1 8.984 ppm2 2.249
ASSI { 805}
(( segid A and resid 75 and name HE21))
( segid A and resid 75 and name HG# )
4.000 2.200 0.000 peak 805 weight 1.00000E+00 volume 1.21663E+07 ppm1 6.731 ppm2 2.357
ASSI { 184}
(( segid A and resid 10 and name HA ))
(( segid A and resid 11 and name HN ))
4.000 2.200 0.000 peak 184 weight 1.00000E+00 volume 3.11677E+07 ppm1 8.761 ppm2 4.280
ASSI { 719}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 62 and name HN ))
5.000 3.200 0.000 peak 719 weight 1.00000E+00 volume 2.77772E+08 ppm1 8.505 ppm2 0.205
ASSI { 604}
(( segid A and resid 15 and name HA ))
(( segid A and resid 15 and name HN ))
4.000 2.200 0.000 peak 604 weight 1.00000E+00 volume 2.41251E+09 ppm1 7.837 ppm2 4.576
ASSI { 811}
(( segid A and resid 66 and name HA ))
(( segid A and resid 66 and name HN ))
4.000 2.200 0.000 peak 811 weight 1.00000E+00 volume 1.24734E+07 ppm1 9.034 ppm2 5.103
ASSI { 808}
(( segid A and resid 71 and name HA ))
(( segid A and resid 71 and name HN ))
4.000 2.200 0.000 peak 808 weight 1.00000E+00 volume 1.52456E+07 ppm1 7.444 ppm2 4.261
ASSI { 681}
(( segid A and resid 51 and name HG1 ))
(( segid A and resid 51 and name HN ))
4.000 2.200 0.000 peak 681 weight 1.00000E+00 volume 2.33039E+09 ppm1 7.693 ppm2 2.562
ASSI { 804}
(( segid A and resid 75 and name HE22))
( segid A and resid 75 and name HB# )
5.000 3.200 0.000 peak 804 weight 1.00000E+00 volume 4.43264E+06 ppm1 7.408 ppm2 2.047
ASSI { 245}
(( segid A and resid 21 and name HA ))
(( segid A and resid 23 and name HN ))
5.000 3.200 0.000 peak 245 weight 1.00000E+00 volume 6.15462E+08 ppm1 7.693 ppm2 3.905
ASSI { 455}
( segid A and resid 55 and name HG1#)
(( segid A and resid 63 and name HN ))
6.000 4.200 0.000 peak 455 weight 1.00000E+00 volume 8.94933E+08 ppm1 7.827 ppm2 0.855
ASSI { 780}
(( segid A and resid 76 and name HG2 ))
(( segid A and resid 76 and name HE21))
5.000 3.200 0.000 peak 780 weight 1.00000E+00 volume 7.52711E+06 ppm1 6.739 ppm2 2.024
ASSI { 788}
( segid A and resid 84 and name HG# )
(( segid A and resid 84 and name HE22))
5.000 3.200 0.000 peak 788 weight 1.00000E+00 volume 6.78836E+06 ppm1 7.222 ppm2 2.222
ASSI { 567}
(( segid A and resid 4 and name HA1 ))
(( segid A and resid 6 and name HN ))
5.000 3.200 0.000 peak 567 weight 1.00000E+00 volume 2.12013E+08 ppm1 8.172 ppm2 3.895
ASSI { 222}
(( segid A and resid 13 and name HB2 ))
(( segid A and resid 16 and name HN ))
5.000 3.200 0.000 peak 222 weight 1.00000E+00 volume 8.44229E+08 ppm1 8.216 ppm2 1.848
ASSI { 353}
(( segid A and resid 42 and name HN ))
(( segid A and resid 10 and name HN ))
5.000 3.200 0.000 peak 353 weight 1.00000E+00 volume 6.05489E+08 ppm1 9.314 ppm2 8.657
ASSI { 183}
( segid A and resid 10 and name HG2#)
(( segid A and resid 79 and name HN ))
5.000 3.200 0.000 peak 183 weight 1.00000E+00 volume 3.73448E+09 ppm1 8.950 ppm2 0.758
ASSI { 174}
(( segid A and resid 79 and name HN ))
(( segid A and resid 10 and name HN ))
5.000 3.200 0.000 peak 174 weight 1.00000E+00 volume 3.86843E+08 ppm1 8.653 ppm2 8.940
ASSI { 247}
(( segid A and resid 22 and name HA2 ))
(( segid A and resid 23 and name HN ))
5.000 3.200 0.000 peak 247 weight 1.00000E+00 volume 5.56862E+08 ppm1 7.692 ppm2 4.315
ASSI { 389}
(( segid A and resid 64 and name HA ))
(( segid A and resid 65 and name HN ))
4.000 2.200 0.000 peak 389 weight 1.00000E+00 volume 2.94653E+07 ppm1 8.773 ppm2 5.458
ASSI { 574}
(( segid A and resid 8 and name HA ))
(( segid A and resid 8 and name HN ))
5.000 3.200 0.000 peak 574 weight 1.00000E+00 volume 2.41827E+09 ppm1 8.542 ppm2 4.984
ASSI { 404}
( segid A and resid 54 and name HB# )
(( segid A and resid 55 and name HN ))
5.000 3.200 0.000 peak 404 weight 1.00000E+00 volume 9.89993E+08 ppm1 8.653 ppm2 3.744
ASSI { 510}
(( segid A and resid 24 and name HN ))
(( segid A and resid 25 and name HN ))
5.000 3.200 0.000 peak 510 weight 1.00000E+00 volume 1.88206E+08 ppm1 8.773 ppm2 8.313
ASSI { 629}
(( segid A and resid 26 and name HA ))
(( segid A and resid 26 and name HN ))
5.000 3.200 0.000 peak 629 weight 1.00000E+00 volume 9.14397E+08 ppm1 9.522 ppm2 5.411
ASSI { 609}
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(( segid A and resid 17 and name HN ))
4.000 2.200 0.000 peak 609 weight 1.00000E+00 volume 1.37759E+09 ppm1 8.025 ppm2 3.873
ASSI { 595}
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(( segid A and resid 13 and name HN ))
6.000 4.200 0.000 peak 595 weight 1.00000E+00 volume 8.92522E+08 ppm1 8.860 ppm2 1.046
ASSI { 354}
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(( segid A and resid 41 and name HN ))
5.000 3.200 0.000 peak 354 weight 1.00000E+00 volume 4.20172E+06 ppm1 7.362 ppm2 3.949
ASSI { 203}
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(( segid A and resid 14 and name HN ))
5.000 3.200 0.000 peak 203 weight 1.00000E+00 volume 4.25256E+08 ppm1 8.737 ppm2 7.836
ASSI { 702}
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(( segid A and resid 52 and name HN ))
4.000 2.200 0.000 peak 702 weight 1.00000E+00 volume 3.19380E+09 ppm1 8.640 ppm2 3.908
ASSI { 619}
(( segid A and resid 23 and name HA ))
(( segid A and resid 23 and name HN ))
4.000 2.200 0.000 peak 619 weight 1.00000E+00 volume 1.14797E+09 ppm1 7.693 ppm2 4.698
ASSI { 200}
(( segid A and resid 13 and name HB2 ))
(( segid A and resid 14 and name HN ))
4.000 2.200 0.000 peak 200 weight 1.00000E+00 volume 2.21227E+09 ppm1 8.741 ppm2 1.884
ASSI { 589}
(( segid A and resid 12 and name HA ))
(( segid A and resid 12 and name HN ))
4.000 2.200 0.000 peak 589 weight 1.00000E+00 volume 1.83940E+09 ppm1 7.582 ppm2 4.876
ASSI { 218}
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(( segid A and resid 46 and name HN ))
5.000 3.200 0.000 peak 218 weight 1.00000E+00 volume 6.95172E+08 ppm1 8.044 ppm2 5.090
ASSI { 540}
(( segid A and resid 45 and name HN ))
(( segid A and resid 44 and name HN ))
5.000 3.200 0.000 peak 540 weight 1.00000E+00 volume 2.05516E+08 ppm1 8.346 ppm2 8.874
ASSI { 644}
(( segid A and resid 32 and name HA ))
(( segid A and resid 32 and name HN ))
2.800 1.000 0.000 peak 644 weight 1.00000E+00 volume 5.43650E+09 ppm1 8.920 ppm2 4.369
ASSI { 699}
(( segid A and resid 56 and name HB2 ))
(( segid A and resid 56 and name HN ))
5.000 3.200 0.000 peak 699 weight 1.00000E+00 volume 1.06333E+09 ppm1 9.282 ppm2 2.409
ASSI { 602}
(( segid A and resid 15 and name HB1 ))
(( segid A and resid 15 and name HN ))
4.000 2.200 0.000 peak 602 weight 1.00000E+00 volume 1.13440E+09 ppm1 7.839 ppm2 3.092
ASSI { 683}
(( segid A and resid 51 and name HA ))
(( segid A and resid 51 and name HN ))
4.000 2.200 0.000 peak 683 weight 1.00000E+00 volume 1.62885E+09 ppm1 7.692 ppm2 4.521
ASSI { 700}
(( segid A and resid 56 and name HA ))
(( segid A and resid 56 and name HN ))
5.000 3.200 0.000 peak 700 weight 1.00000E+00 volume 2.05995E+09 ppm1 9.283 ppm2 5.508
ASSI { 191}
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(( segid A and resid 12 and name HN ))
4.000 2.200 0.000 peak 191 weight 1.00000E+00 volume 3.54000E+07 ppm1 7.583 ppm2 5.163
ASSI { 606}
(( segid A and resid 16 and name HA1 ))
(( segid A and resid 16 and name HN ))
4.000 2.200 0.000 peak 606 weight 1.00000E+00 volume 3.77121E+09 ppm1 8.211 ppm2 3.569
ASSI { 545}
(( segid A and resid 54 and name HN ))
(( segid A and resid 55 and name HN ))
6.000 4.200 0.000 peak 545 weight 1.00000E+00 volume 1.10492E+08 ppm1 8.662 ppm2 8.926
ASSI { 393}
(( segid A and resid 53 and name HB1 ))
(( segid A and resid 65 and name HN ))
5.000 3.200 0.000 peak 393 weight 1.00000E+00 volume 9.53599E+08 ppm1 8.778 ppm2 1.523
ASSI { 667}
(( segid A and resid 40 and name HA2 ))
(( segid A and resid 40 and name HN ))
4.000 2.200 0.000 peak 667 weight 1.00000E+00 volume 2.23007E+09 ppm1 8.852 ppm2 3.959
ASSI { 694}
(( segid A and resid 75 and name HN ))
( segid A and resid 75 and name HG# )
4.000 2.200 0.000 peak 694 weight 1.00000E+00 volume 1.02379E+09 ppm1 7.761 ppm2 2.353
ASSI { 289}
( segid A and resid 33 and name HD1#)
(( segid A and resid 27 and name HN ))
5.000 3.200 0.000 peak 289 weight 1.00000E+00 volume 1.92106E+09 ppm1 9.026 ppm2 0.768
ASSI { 227}
(( segid A and resid 16 and name HA1 ))
(( segid A and resid 17 and name HN ))
5.000 3.200 0.000 peak 227 weight 1.00000E+00 volume 7.33622E+08 ppm1 8.022 ppm2 3.570
ASSI { 660}
( segid A and resid 36 and name HG2#)
(( segid A and resid 36 and name HN ))
4.000 2.200 0.000 peak 660 weight 1.00000E+00 volume 3.84928E+09 ppm1 8.796 ppm2 0.605
ASSI { 233}
(( segid A and resid 17 and name HB1 ))
(( segid A and resid 18 and name HN ))
4.000 2.200 0.000 peak 233 weight 1.00000E+00 volume 2.44114E+09 ppm1 8.223 ppm2 4.043
ASSI { 256}
(( segid A and resid 53 and name HN ))
(( segid A and resid 65 and name HN ))
4.000 2.200 0.000 peak 256 weight 1.00000E+00 volume 1.19247E+09 ppm1 9.363 ppm2 8.761
ASSI { 685}
(( segid A and resid 61 and name HA ))
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 685 weight 1.00000E+00 volume 4.59240E+08 ppm1 7.826 ppm2 3.869
ASSI { 648}
(( segid A and resid 33 and name HB1 ))
(( segid A and resid 33 and name HN ))
5.000 3.200 0.000 peak 648 weight 1.00000E+00 volume 1.08151E+09 ppm1 9.124 ppm2 1.387
ASSI { 387}
(( segid A and resid 52 and name HA ))
(( segid A and resid 53 and name HN ))
2.800 1.000 0.000 peak 387 weight 1.00000E+00 volume 6.34247E+09 ppm1 9.366 ppm2 5.061
ASSI { 220}
( segid A and resid 6 and name HB# )
(( segid A and resid 46 and name HN ))
5.000 3.200 0.000 peak 220 weight 1.00000E+00 volume 5.04594E+08 ppm1 8.032 ppm2 1.757
ASSI { 614}
(( segid A and resid 37 and name HA ))
(( segid A and resid 22 and name HN ))
5.000 3.200 0.000 peak 614 weight 1.00000E+00 volume 1.79328E+09 ppm1 8.941 ppm2 4.184
ASSI { 853}
(( segid A and resid 39 and name HB2 ))
(( segid A and resid 39 and name HN ))
5.000 3.200 0.000 peak 853 weight 1.00000E+00 volume 7.51906E+06 ppm1 8.831 ppm2 2.085
ASSI { 249}
(( segid A and resid 24 and name HN ))
(( segid A and resid 23 and name HN ))
4.000 2.200 0.000 peak 249 weight 1.00000E+00 volume 8.31297E+08 ppm1 7.693 ppm2 8.790
ASSI { 287}
(( segid A and resid 27 and name HB1 ))
(( segid A and resid 31 and name HN ))
5.000 3.200 0.000 peak 287 weight 1.00000E+00 volume 2.13474E+08 ppm1 7.427 ppm2 3.950
ASSI { 327}
(( segid A and resid 36 and name HA ))
(( segid A and resid 37 and name HN ))
4.000 2.200 0.000 peak 327 weight 1.00000E+00 volume 5.30361E+09 ppm1 9.077 ppm2 3.830
ASSI { 581}
(( segid A and resid 10 and name HB ))
(( segid A and resid 10 and name HN ))
4.000 2.200 0.000 peak 581 weight 1.00000E+00 volume 2.57028E+09 ppm1 8.653 ppm2 1.665
ASSI { 616}
( segid A and resid 23 and name HB# )
(( segid A and resid 22 and name HN ))
6.000 4.200 0.000 peak 616 weight 1.00000E+00 volume 4.93386E+08 ppm1 8.938 ppm2 1.351
ASSI { 167}
(( segid A and resid 7 and name HN ))
(( segid A and resid 44 and name HN ))
5.000 3.200 0.000 peak 167 weight 1.00000E+00 volume 5.79530E+08 ppm1 8.527 ppm2 8.868
ASSI { 518}
(( segid A and resid 16 and name HN ))
(( segid A and resid 13 and name HN ))
6.000 4.200 0.000 peak 518 weight 1.00000E+00 volume 2.50695E+08 ppm1 8.200 ppm2 8.862
ASSI { 709}
(( segid A and resid 46 and name HA2 ))
(( segid A and resid 46 and name HN ))
4.000 2.200 0.000 peak 709 weight 1.00000E+00 volume 2.53569E+09 ppm1 8.042 ppm2 3.686
ASSI { 454}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 454 weight 1.00000E+00 volume 1.37715E+09 ppm1 7.821 ppm2 1.146
ASSI { 260}
( segid A and resid 23 and name HB# )
(( segid A and resid 56 and name HN ))
6.000 4.200 0.000 peak 260 weight 1.00000E+00 volume 2.03286E+08 ppm1 9.285 ppm2 1.360
ASSI { 642}
(( segid A and resid 31 and name HB2 ))
(( segid A and resid 31 and name HN ))
4.000 2.200 0.000 peak 642 weight 1.00000E+00 volume 2.65212E+09 ppm1 7.427 ppm2 1.761
ASSI { 687}
(( segid A and resid 56 and name HA ))
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 687 weight 1.00000E+00 volume 2.17362E+08 ppm1 7.825 ppm2 5.478
ASSI { 850}
(( segid A and resid 47 and name HA ))
(( segid A and resid 47 and name HN ))
5.000 3.200 0.000 peak 850 weight 1.00000E+00 volume 7.85157E+06 ppm1 8.184 ppm2 3.952
ASSI { 365}
( segid A and resid 7 and name HD2#)
(( segid A and resid 46 and name HN ))
6.000 4.200 0.000 peak 365 weight 1.00000E+00 volume 4.19063E+08 ppm1 8.039 ppm2 0.735
ASSI { 615}
(( segid A and resid 22 and name HA1 ))
(( segid A and resid 22 and name HN ))
4.000 2.200 0.000 peak 615 weight 1.00000E+00 volume 2.23241E+09 ppm1 8.939 ppm2 3.478
ASSI { 620}
(( segid A and resid 24 and name HA ))
(( segid A and resid 24 and name HN ))
4.000 2.200 0.000 peak 620 weight 1.00000E+00 volume 9.77298E+08 ppm1 8.793 ppm2 4.926
ASSI { 572}
(( segid A and resid 7 and name HG ))
(( segid A and resid 7 and name HN ))
4.000 2.200 0.000 peak 572 weight 1.00000E+00 volume 1.98181E+09 ppm1 8.527 ppm2 1.449
ASSI { 764}
( segid A and resid 41 and name HD2#)
(( segid A and resid 41 and name HN ))
5.000 3.200 0.000 peak 764 weight 1.00000E+00 volume 2.60135E+09 ppm1 7.364 ppm2 0.741
ASSI { 427}
(( segid A and resid 57 and name HA ))
(( segid A and resid 59 and name HN ))
5.000 3.200 0.000 peak 427 weight 1.00000E+00 volume 4.44056E+08 ppm1 8.459 ppm2 4.942
ASSI { 261}
( segid A and resid 23 and name HB# )
(( segid A and resid 24 and name HN ))
5.000 3.200 0.000 peak 261 weight 1.00000E+00 volume 2.17617E+09 ppm1 8.786 ppm2 1.352
ASSI { 682}
(( segid A and resid 51 and name HG2 ))
(( segid A and resid 51 and name HN ))
4.000 2.200 0.000 peak 682 weight 1.00000E+00 volume 2.04864E+09 ppm1 7.693 ppm2 2.445
ASSI { 97}
(( segid A and resid 60 and name HN ))
(( segid A and resid 57 and name HN ))
4.000 2.200 0.000 peak 97 weight 1.00000E+00 volume 8.10437E+08 ppm1 8.244 ppm2 7.363
ASSI { 722}
(( segid A and resid 61 and name HB ))
(( segid A and resid 62 and name HN ))
5.000 3.200 0.000 peak 722 weight 1.00000E+00 volume 3.75290E+08 ppm1 8.505 ppm2 1.609
ASSI { 401}
( segid A and resid 61 and name HG2#)
(( segid A and resid 55 and name HN ))
5.000 3.200 0.000 peak 401 weight 1.00000E+00 volume 2.88898E+09 ppm1 8.658 ppm2 0.711
ASSI { 635}
(( segid A and resid 30 and name HA1 ))
(( segid A and resid 30 and name HN ))
4.000 2.200 0.000 peak 635 weight 1.00000E+00 volume 3.70100E+09 ppm1 8.050 ppm2 3.614
ASSI { 657}
(( segid A and resid 35 and name HA ))
(( segid A and resid 35 and name HN ))
5.000 3.200 0.000 peak 657 weight 1.00000E+00 volume 1.46478E+09 ppm1 8.433 ppm2 5.271
ASSI { 360}
( segid A and resid 44 and name HD1#)
(( segid A and resid 45 and name HN ))
5.000 3.200 0.000 peak 360 weight 1.00000E+00 volume 1.59886E+09 ppm1 8.343 ppm2 0.495
ASSI { 653}
(( segid A and resid 34 and name HA2 ))
(( segid A and resid 34 and name HN ))
4.000 2.200 0.000 peak 653 weight 1.00000E+00 volume 2.30974E+09 ppm1 7.584 ppm2 4.436
ASSI { 271}
(( segid A and resid 25 and name HA ))
(( segid A and resid 26 and name HN ))
2.800 1.000 0.000 peak 271 weight 1.00000E+00 volume 5.32152E+09 ppm1 9.524 ppm2 5.099
ASSI { 521}
(( segid A and resid 18 and name HN ))
(( segid A and resid 17 and name HN ))
5.000 3.200 0.000 peak 521 weight 1.00000E+00 volume 4.57730E+08 ppm1 8.223 ppm2 8.038
ASSI { 421}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 62 and name HN ))
5.000 3.200 0.000 peak 421 weight 1.00000E+00 volume 5.89118E+08 ppm1 8.507 ppm2 1.775
ASSI { 172}
( segid A and resid 7 and name HD2#)
(( segid A and resid 8 and name HN ))
5.000 3.200 0.000 peak 172 weight 1.00000E+00 volume 1.12885E+09 ppm1 8.536 ppm2 0.755
ASSI { 86}
( segid A and resid 26 and name HG2#)
(( segid A and resid 56 and name HD22))
6.000 4.200 0.000 peak 86 weight 1.00000E+00 volume 7.57532E+08 ppm1 6.361 ppm2 1.010
ASSI { 494}
(( segid A and resid 75 and name HN ))
(( segid A and resid 76 and name HN ))
5.000 3.200 0.000 peak 494 weight 1.00000E+00 volume 6.10680E+08 ppm1 7.751 ppm2 8.284
ASSI { 693}
(( segid A and resid 75 and name HN ))
(( segid A and resid 75 and name HA ))
4.000 2.200 0.000 peak 693 weight 1.00000E+00 volume 2.81848E+09 ppm1 7.760 ppm2 4.409
ASSI { 478}
(( segid A and resid 69 and name HA ))
(( segid A and resid 70 and name HN ))
5.000 3.200 0.000 peak 478 weight 1.00000E+00 volume 6.45916E+08 ppm1 7.193 ppm2 3.864
ASSI { 586}
(( segid A and resid 11 and name HB1 ))
(( segid A and resid 11 and name HN ))
4.000 2.200 0.000 peak 586 weight 1.00000E+00 volume 4.46841E+09 ppm1 8.762 ppm2 1.722
ASSI { 439}
(( segid A and resid 58 and name HB2 ))
(( segid A and resid 62 and name HE21))
5.000 3.200 0.000 peak 439 weight 1.00000E+00 volume 3.86092E+08 ppm1 6.619 ppm2 3.003
ASSI { 442}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 62 and name HE21))
4.000 2.200 0.000 peak 442 weight 1.00000E+00 volume 8.65386E+08 ppm1 6.620 ppm2 1.779
ASSI { 762}
(( segid A and resid 41 and name HA ))
(( segid A and resid 41 and name HN ))
4.000 2.200 0.000 peak 762 weight 1.00000E+00 volume 9.64681E+08 ppm1 7.367 ppm2 4.653
ASSI { 806}
(( segid A and resid 75 and name HE21))
( segid A and resid 75 and name HB# )
5.000 3.200 0.000 peak 806 weight 1.00000E+00 volume 4.33689E+06 ppm1 6.736 ppm2 2.063
ASSI { 568}
( segid A and resid 6 and name HB# )
(( segid A and resid 6 and name HN ))
4.000 2.200 0.000 peak 568 weight 1.00000E+00 volume 4.59978E+09 ppm1 8.168 ppm2 1.714
ASSI { 831}
(( segid A and resid 6 and name HG1 ))
(( segid A and resid 6 and name HN ))
5.000 3.200 0.000 peak 831 weight 1.00000E+00 volume 7.40961E+06 ppm1 8.168 ppm2 1.518
ASSI { 531}
(( segid A and resid 31 and name HN ))
(( segid A and resid 32 and name HN ))
5.000 3.200 0.000 peak 531 weight 1.00000E+00 volume 1.04832E+08 ppm1 8.916 ppm2 7.436
ASSI { 678}
(( segid A and resid 78 and name HB1 ))
(( segid A and resid 78 and name HN ))
4.000 2.200 0.000 peak 678 weight 1.00000E+00 volume 4.60741E+09 ppm1 8.265 ppm2 1.449
ASSI { 407}
(( segid A and resid 56 and name HA ))
(( segid A and resid 55 and name HN ))
5.000 3.200 0.000 peak 407 weight 1.00000E+00 volume 5.03708E+08 ppm1 8.646 ppm2 5.474
ASSI { 791}
(( segid A and resid 58 and name HB1 ))
(( segid A and resid 58 and name HN ))
5.000 3.200 0.000 peak 791 weight 1.00000E+00 volume 4.12101E+06 ppm1 9.452 ppm2 2.546
ASSI { 776}
(( segid A and resid 58 and name HA ))
(( segid A and resid 58 and name HN ))
4.000 2.200 0.000 peak 776 weight 1.00000E+00 volume 2.06694E+07 ppm1 9.453 ppm2 4.411
ASSI { 594}
(( segid A and resid 13 and name HG ))
(( segid A and resid 13 and name HN ))
4.000 2.200 0.000 peak 594 weight 1.00000E+00 volume 6.44740E+09 ppm1 8.859 ppm2 1.670
ASSI { 807}
( segid A and resid 71 and name HB# )
(( segid A and resid 71 and name HN ))
5.000 3.200 0.000 peak 807 weight 1.00000E+00 volume 2.20891E+07 ppm1 7.447 ppm2 1.215
ASSI { 665}
(( segid A and resid 39 and name HA ))
(( segid A and resid 39 and name HN ))
2.800 1.000 0.000 peak 665 weight 1.00000E+00 volume 4.48997E+09 ppm1 8.829 ppm2 3.842
ASSI { 701}
(( segid A and resid 52 and name HA ))
(( segid A and resid 52 and name HN ))
4.000 2.200 0.000 peak 701 weight 1.00000E+00 volume 1.02140E+09 ppm1 8.637 ppm2 5.062
ASSI { 649}
( segid A and resid 33 and name HD2#)
(( segid A and resid 33 and name HN ))
5.000 3.200 0.000 peak 649 weight 1.00000E+00 volume 2.07146E+09 ppm1 9.128 ppm2 1.783
ASSI { 343}
(( segid A and resid 40 and name HA1 ))
(( segid A and resid 41 and name HN ))
5.000 3.200 0.000 peak 343 weight 1.00000E+00 volume 6.35968E+08 ppm1 7.365 ppm2 3.219
ASSI { 374}
(( segid A and resid 51 and name HN ))
(( segid A and resid 52 and name HN ))
5.000 3.200 0.000 peak 374 weight 1.00000E+00 volume 5.54272E+08 ppm1 7.693 ppm2 8.678
ASSI { 707}
(( segid A and resid 53 and name HB2 ))
(( segid A and resid 53 and name HN ))
5.000 3.200 0.000 peak 707 weight 1.00000E+00 volume 8.75393E+08 ppm1 9.375 ppm2 1.292
ASSI { 761}
(( segid A and resid 12 and name HA ))
(( segid A and resid 13 and name HN ))
2.800 1.000 0.000 peak 761 weight 1.00000E+00 volume 4.41882E+07 ppm1 8.859 ppm2 4.898
ASSI { 368}
(( segid A and resid 51 and name HG2 ))
(( segid A and resid 50 and name HN ))
5.000 3.200 0.000 peak 368 weight 1.00000E+00 volume 5.60770E+08 ppm1 7.224 ppm2 2.460
ASSI { 118}
( segid A and resid 42 and name HB# )
(( segid A and resid 43 and name HN ))
5.000 3.200 0.000 peak 118 weight 1.00000E+00 volume 1.78943E+09 ppm1 8.313 ppm2 1.027
ASSI { 760}
(( segid A and resid 13 and name HA ))
(( segid A and resid 13 and name HN ))
4.000 2.200 0.000 peak 760 weight 1.00000E+00 volume 7.00134E+09 ppm1 8.859 ppm2 5.020
ASSI { 215}
(( segid A and resid 16 and name HN ))
(( segid A and resid 17 and name HN ))
4.000 2.200 0.000 peak 215 weight 1.00000E+00 volume 3.90860E+09 ppm1 8.209 ppm2 8.018
ASSI { 671}
(( segid A and resid 27 and name HB1 ))
(( segid A and resid 53 and name HN ))
6.000 4.200 0.000 peak 671 weight 1.00000E+00 volume 5.48884E+08 ppm1 9.367 ppm2 3.911
ASSI { 663}
( segid A and resid 37 and name HB# )
(( segid A and resid 37 and name HN ))
5.000 3.200 0.000 peak 663 weight 1.00000E+00 volume 3.28119E+09 ppm1 9.077 ppm2 1.473
ASSI { 372}
(( segid A and resid 51 and name HN ))
(( segid A and resid 50 and name HN ))
4.000 2.200 0.000 peak 372 weight 1.00000E+00 volume 9.25356E+08 ppm1 7.224 ppm2 7.688
ASSI { 773}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 62 and name HE22))
5.000 3.200 0.000 peak 773 weight 1.00000E+00 volume 3.79743E+06 ppm1 6.043 ppm2 1.156
ASSI { 708}
(( segid A and resid 46 and name HA1 ))
(( segid A and resid 46 and name HN ))
4.000 2.200 0.000 peak 708 weight 1.00000E+00 volume 1.84381E+09 ppm1 8.040 ppm2 3.980
ASSI { 643}
(( segid A and resid 31 and name HN ))
(( segid A and resid 31 and name HG1 ))
5.000 3.200 0.000 peak 643 weight 1.00000E+00 volume 1.37325E+09 ppm1 7.428 ppm2 1.485
ASSI { 334}
(( segid A and resid 38 and name HA ))
(( segid A and resid 39 and name HN ))
2.800 1.000 0.000 peak 334 weight 1.00000E+00 volume 3.99458E+07 ppm1 8.830 ppm2 4.769
ASSI { 854}
(( segid A and resid 21 and name HB1 ))
(( segid A and resid 21 and name HN ))
2.800 1.000 0.000 peak 854 weight 1.00000E+00 volume 6.51986E+07 ppm1 7.985 ppm2 2.894
ASSI { 99}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 57 and name HN ))
4.000 2.200 0.000 peak 99 weight 1.00000E+00 volume 2.09345E+09 ppm1 8.242 ppm2 1.783
ASSI { 113}
(( segid A and resid 41 and name HB1 ))
(( segid A and resid 43 and name HE1 ))
5.000 3.200 0.000 peak 113 weight 1.00000E+00 volume 6.53828E+08 ppm1 9.727 ppm2 1.593
ASSI { 356}
( segid A and resid 6 and name HB# )
(( segid A and resid 45 and name HN ))
4.000 2.200 0.000 peak 356 weight 1.00000E+00 volume 1.96519E+09 ppm1 8.338 ppm2 1.752
ASSI { 846}
(( segid A and resid 33 and name HA ))
(( segid A and resid 45 and name HN ))
4.000 2.200 0.000 peak 846 weight 1.00000E+00 volume 8.79012E+06 ppm1 8.342 ppm2 4.664
ASSI { 303}
( segid A and resid 32 and name HB# )
(( segid A and resid 33 and name HN ))
5.000 3.200 0.000 peak 303 weight 1.00000E+00 volume 1.04144E+09 ppm1 9.128 ppm2 2.112
OR { 303}
(( segid A and resid 32 and name HG2 ))
(( segid A and resid 33 and name HN ))
ASSI { 703}
( segid A and resid 51 and name HG# )
(( segid A and resid 52 and name HN ))
4.000 2.200 0.000 peak 703 weight 1.00000E+00 volume 7.96542E+08 ppm1 8.640 ppm2 2.532
ASSI { 347}
(( segid A and resid 41 and name HB1 ))
(( segid A and resid 42 and name HN ))
4.000 2.200 0.000 peak 347 weight 1.00000E+00 volume 1.50166E+09 ppm1 9.308 ppm2 1.607
ASSI { 529}
(( segid A and resid 24 and name HN ))
(( segid A and resid 22 and name HN ))
5.000 3.200 0.000 peak 529 weight 1.00000E+00 volume 2.54624E+08 ppm1 8.936 ppm2 8.775
ASSI { 202}
(( segid A and resid 13 and name HA ))
(( segid A and resid 14 and name HN ))
4.000 2.200 0.000 peak 202 weight 1.00000E+00 volume 1.77690E+07 ppm1 8.739 ppm2 5.010
ASSI { 656}
( segid A and resid 35 and name HG# )
(( segid A and resid 35 and name HN ))
5.000 3.200 0.000 peak 656 weight 1.00000E+00 volume 6.12899E+08 ppm1 8.431 ppm2 2.334
ASSI { 229}
(( segid A and resid 15 and name HN ))
(( segid A and resid 17 and name HN ))
5.000 3.200 0.000 peak 229 weight 1.00000E+00 volume 7.97916E+08 ppm1 8.025 ppm2 7.853
ASSI { 4}
(( segid A and resid 43 and name HD1 ))
(( segid A and resid 43 and name HE1 ))
4.000 2.200 0.000 peak 4 weight 1.00000E+00 volume 3.78978E+09 ppm1 9.729 ppm2 6.754
ASSI { 307}
( segid A and resid 35 and name HG# )
(( segid A and resid 34 and name HN ))
5.000 3.200 0.000 peak 307 weight 1.00000E+00 volume 7.19790E+08 ppm1 7.584 ppm2 2.320
ASSI { 382}
(( segid A and resid 51 and name HA ))
(( segid A and resid 52 and name HN ))
2.800 1.000 0.000 peak 382 weight 1.00000E+00 volume 3.84290E+07 ppm1 8.637 ppm2 4.518
ASSI { 463}
(( segid A and resid 65 and name HA ))
(( segid A and resid 64 and name HN ))
4.000 2.200 0.000 peak 463 weight 1.00000E+00 volume 2.50286E+07 ppm1 8.913 ppm2 4.676
ASSI { 622}
(( segid A and resid 24 and name HB2 ))
(( segid A and resid 24 and name HN ))
4.000 2.200 0.000 peak 622 weight 1.00000E+00 volume 3.30110E+09 ppm1 8.783 ppm2 3.880
ASSI { 258}
(( segid A and resid 56 and name HB1 ))
(( segid A and resid 24 and name HN ))
5.000 3.200 0.000 peak 258 weight 1.00000E+00 volume 5.06859E+08 ppm1 8.779 ppm2 2.719
ASSI { 818}
(( segid A and resid 45 and name HB1 ))
(( segid A and resid 45 and name HN ))
5.000 3.200 0.000 peak 818 weight 1.00000E+00 volume 7.41870E+06 ppm1 8.346 ppm2 3.750
ASSI { 610}
(( segid A and resid 17 and name HA ))
(( segid A and resid 17 and name HN ))
4.000 2.200 0.000 peak 610 weight 1.00000E+00 volume 1.24045E+09 ppm1 8.028 ppm2 4.379
ASSI { 240}
(( segid A and resid 21 and name HA ))
(( segid A and resid 22 and name HN ))
4.000 2.200 0.000 peak 240 weight 1.00000E+00 volume 4.11691E+09 ppm1 8.938 ppm2 3.910
ASSI { 306}
(( segid A and resid 33 and name HA ))
(( segid A and resid 34 and name HN ))
5.000 3.200 0.000 peak 306 weight 1.00000E+00 volume 8.19787E+06 ppm1 7.584 ppm2 4.662
ASSI { 100}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 57 and name HN ))
4.000 2.200 0.000 peak 100 weight 1.00000E+00 volume 6.79473E+08 ppm1 8.242 ppm2 0.208
ASSI { 377}
(( segid A and resid 50 and name HA1 ))
(( segid A and resid 51 and name HN ))
5.000 3.200 0.000 peak 377 weight 1.00000E+00 volume 2.62856E+09 ppm1 7.693 ppm2 3.762
ASSI { 738}
(( segid A and resid 63 and name HN ))
(( segid A and resid 64 and name HN ))
5.000 3.200 0.000 peak 738 weight 1.00000E+00 volume 1.86021E+08 ppm1 8.922 ppm2 7.843
OR { 738}
(( segid A and resid 22 and name HN ))
(( segid A and resid 63 and name HN ))
ASSI { 485}
(( segid A and resid 71 and name HN ))
(( segid A and resid 70 and name HN ))
5.000 3.200 0.000 peak 485 weight 1.00000E+00 volume 5.25143E+08 ppm1 7.194 ppm2 7.468
ASSI { 224}
(( segid A and resid 13 and name HB2 ))
(( segid A and resid 17 and name HN ))
5.000 3.200 0.000 peak 224 weight 1.00000E+00 volume 1.26101E+09 ppm1 8.027 ppm2 1.845
ASSI { 408}
(( segid A and resid 63 and name HN ))
(( segid A and resid 55 and name HN ))
4.000 2.200 0.000 peak 408 weight 1.00000E+00 volume 2.98610E+08 ppm1 8.652 ppm2 7.824
ASSI { 380}
(( segid A and resid 51 and name HB1 ))
(( segid A and resid 52 and name HN ))
4.000 2.200 0.000 peak 380 weight 1.00000E+00 volume 1.65385E+09 ppm1 8.637 ppm2 1.838
ASSI { 498}
(( segid A and resid 76 and name HN ))
(( segid A and resid 75 and name HA ))
2.800 1.000 0.000 peak 498 weight 1.00000E+00 volume 4.76263E+09 ppm1 8.288 ppm2 4.395
ASSI { 726}
(( segid A and resid 61 and name HB ))
(( segid A and resid 61 and name HN ))
2.800 1.000 0.000 peak 726 weight 1.00000E+00 volume 6.62483E+09 ppm1 8.025 ppm2 1.612
ASSI { 95}
(( segid A and resid 56 and name HN ))
(( segid A and resid 56 and name HD21))
5.000 3.200 0.000 peak 95 weight 1.00000E+00 volume 3.88292E+08 ppm1 6.757 ppm2 9.275
ASSI { 842}
(( segid A and resid 57 and name HE1 ))
(( segid A and resid 62 and name HE22))
5.000 3.200 0.000 peak 842 weight 1.00000E+00 volume 3.32881E+06 ppm1 10.183 ppm2 6.011
ASSI { 120}
(( segid A and resid 43 and name HD1 ))
(( segid A and resid 43 and name HN ))
5.000 3.200 0.000 peak 120 weight 1.00000E+00 volume 4.58407E+08 ppm1 8.309 ppm2 6.773
ASSI { 675}
(( segid A and resid 78 and name HA ))
(( segid A and resid 78 and name HN ))
4.000 2.200 0.000 peak 675 weight 1.00000E+00 volume 8.47177E+08 ppm1 8.263 ppm2 4.995
ASSI { 195}
( segid A and resid 44 and name HD2#)
(( segid A and resid 44 and name HN ))
6.000 4.200 0.000 peak 195 weight 1.00000E+00 volume 1.49954E+09 ppm1 8.871 ppm2 0.500
ASSI { 464}
(( segid A and resid 22 and name HA2 ))
(( segid A and resid 22 and name HN ))
4.000 2.200 0.000 peak 464 weight 1.00000E+00 volume 1.85304E+09 ppm1 8.942 ppm2 4.319
ASSI { 765}
(( segid A and resid 41 and name HA ))
(( segid A and resid 42 and name HN ))
4.000 2.200 0.000 peak 765 weight 1.00000E+00 volume 2.56214E+07 ppm1 9.305 ppm2 4.646
ASSI { 355}
(( segid A and resid 44 and name HA ))
(( segid A and resid 45 and name HN ))
4.000 2.200 0.000 peak 355 weight 1.00000E+00 volume 4.24421E+09 ppm1 8.341 ppm2 4.864
ASSI { 422}
(( segid A and resid 57 and name HB1 ))
(( segid A and resid 58 and name HN ))
5.000 3.200 0.000 peak 422 weight 1.00000E+00 volume 5.88003E+08 ppm1 9.463 ppm2 3.683
ASSI { 154}
(( segid A and resid 76 and name HE22))
(( segid A and resid 76 and name HE21))
2.500 0.700 0.000 peak 154 weight 1.00000E+00 volume 2.04530E+10 ppm1 6.602 ppm2 6.735
ASSI { 76}
(( segid A and resid 31 and name HN ))
(( segid A and resid 30 and name HN ))
4.000 2.200 0.000 peak 76 weight 1.00000E+00 volume 2.06553E+09 ppm1 8.050 ppm2 7.433
ASSI { 710}
(( segid A and resid 69 and name HA ))
(( segid A and resid 69 and name HN ))
5.000 3.200 0.000 peak 710 weight 1.00000E+00 volume 5.79418E+08 ppm1 8.990 ppm2 3.864
ASSI { 689}
(( segid A and resid 60 and name HB1 ))
(( segid A and resid 60 and name HN ))
4.000 2.200 0.000 peak 689 weight 1.00000E+00 volume 1.37675E+09 ppm1 7.369 ppm2 1.469
ASSI { 723}
(( segid A and resid 62 and name HA ))
(( segid A and resid 62 and name HN ))
5.000 3.200 0.000 peak 723 weight 1.00000E+00 volume 4.24166E+10 ppm1 8.508 ppm2 4.013
ASSI { 582}
( segid A and resid 10 and name HG2#)
(( segid A and resid 10 and name HN ))
5.000 3.200 0.000 peak 582 weight 1.00000E+00 volume 2.40529E+09 ppm1 8.653 ppm2 0.743
ASSI { 197}
(( segid A and resid 81 and name HB2 ))
(( segid A and resid 13 and name HN ))
5.000 3.200 0.000 peak 197 weight 1.00000E+00 volume 4.23193E+08 ppm1 8.862 ppm2 3.206
ASSI { 369}
(( segid A and resid 67 and name HB ))
(( segid A and resid 50 and name HN ))
5.000 3.200 0.000 peak 369 weight 1.00000E+00 volume 7.54177E+08 ppm1 7.221 ppm2 2.224
ASSI { 532}
(( segid A and resid 34 and name HN ))
(( segid A and resid 35 and name HN ))
5.000 3.200 0.000 peak 532 weight 1.00000E+00 volume 1.97129E+08 ppm1 8.426 ppm2 7.577
ASSI { 128}
(( segid A and resid 58 and name HN ))
(( segid A and resid 59 and name HN ))
5.000 3.200 0.000 peak 128 weight 1.00000E+00 volume 6.16162E+08 ppm1 8.461 ppm2 9.457
ASSI { 358}
(( segid A and resid 44 and name HB1 ))
(( segid A and resid 45 and name HN ))
5.000 3.200 0.000 peak 358 weight 1.00000E+00 volume 1.93583E+09 ppm1 8.338 ppm2 0.925
ASSI { 131}
(( segid A and resid 58 and name HA ))
(( segid A and resid 59 and name HN ))
4.000 2.200 0.000 peak 131 weight 1.00000E+00 volume 9.21587E+08 ppm1 8.457 ppm2 4.420
ASSI { 383}
( segid A and resid 52 and name HG2#)
(( segid A and resid 53 and name HN ))
5.000 3.200 0.000 peak 383 weight 1.00000E+00 volume 2.14522E+09 ppm1 9.363 ppm2 1.064
ASSI { 830}
(( segid A and resid 4 and name HA2 ))
(( segid A and resid 4 and name HN ))
5.000 3.200 0.000 peak 830 weight 1.00000E+00 volume 2.92588E+06 ppm1 8.167 ppm2 3.747
ASSI { 786}
(( segid A and resid 84 and name HB1 ))
(( segid A and resid 84 and name HN ))
4.000 2.200 0.000 peak 786 weight 1.00000E+00 volume 1.42900E+07 ppm1 8.448 ppm2 1.935
ASSI { 332}
(( segid A and resid 40 and name HN ))
(( segid A and resid 41 and name HN ))
4.000 2.200 0.000 peak 332 weight 1.00000E+00 volume 1.28321E+09 ppm1 7.367 ppm2 8.850
ASSI { 737}
(( segid A and resid 64 and name HG2 ))
(( segid A and resid 64 and name HN ))
5.000 3.200 0.000 peak 737 weight 1.00000E+00 volume 5.50796E+08 ppm1 8.909 ppm2 2.097
ASSI { 96}
(( segid A and resid 56 and name HA ))
(( segid A and resid 57 and name HN ))
4.000 2.200 0.000 peak 96 weight 1.00000E+00 volume 3.24381E+09 ppm1 8.243 ppm2 5.500
ASSI { 312}
( segid A and resid 44 and name HD2#)
(( segid A and resid 34 and name HN ))
6.000 4.200 0.000 peak 312 weight 1.00000E+00 volume 5.16240E+08 ppm1 7.586 ppm2 0.490
ASSI { 569}
(( segid A and resid 7 and name HG ))
(( segid A and resid 6 and name HN ))
5.000 3.200 0.000 peak 569 weight 1.00000E+00 volume 1.67490E+09 ppm1 8.167 ppm2 1.416
ASSI { 599}
(( segid A and resid 14 and name HA ))
(( segid A and resid 14 and name HN ))
4.000 2.200 0.000 peak 599 weight 1.00000E+00 volume 9.43515E+08 ppm1 8.737 ppm2 4.065
ASSI { 459}
(( segid A and resid 82 and name HN ))
(( segid A and resid 64 and name HN ))
4.000 2.200 0.000 peak 459 weight 1.00000E+00 volume 2.03244E+09 ppm1 8.911 ppm2 9.378
ASSI { 755}
(( segid A and resid 72 and name HN ))
(( segid A and resid 72 and name HA ))
2.800 1.000 0.000 peak 755 weight 1.00000E+00 volume 5.91353E+09 ppm1 7.973 ppm2 4.281
ASSI { 743}
(( segid A and resid 76 and name HN ))
(( segid A and resid 76 and name HA ))
5.000 3.200 0.000 peak 743 weight 1.00000E+00 volume 1.43461E+09 ppm1 8.286 ppm2 4.973
ASSI { 561}
(( segid A and resid 62 and name HA ))
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 561 weight 1.00000E+00 volume 4.71655E+08 ppm1 7.824 ppm2 4.019
ASSI { 734}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 734 weight 1.00000E+00 volume 3.12600E+08 ppm1 7.837 ppm2 1.768
ASSI { 803}
(( segid A and resid 75 and name HE22))
( segid A and resid 75 and name HG# )
4.000 2.200 0.000 peak 803 weight 1.00000E+00 volume 1.35298E+07 ppm1 7.410 ppm2 2.357
ASSI { 718}
(( segid A and resid 62 and name HB2 ))
(( segid A and resid 62 and name HN ))
5.000 3.200 0.000 peak 718 weight 1.00000E+00 volume 1.19992E+09 ppm1 8.505 ppm2 0.509
ASSI { 695}
(( segid A and resid 75 and name HN ))
( segid A and resid 75 and name HB# )
4.000 2.200 0.000 peak 695 weight 1.00000E+00 volume 3.02866E+09 ppm1 7.761 ppm2 2.042
ASSI { 733}
(( segid A and resid 55 and name HB ))
(( segid A and resid 55 and name HN ))
4.000 2.200 0.000 peak 733 weight 1.00000E+00 volume 2.01752E+09 ppm1 8.653 ppm2 2.345
ASSI { 310}
(( segid A and resid 33 and name HB1 ))
(( segid A and resid 34 and name HN ))
5.000 3.200 0.000 peak 310 weight 1.00000E+00 volume 5.75391E+08 ppm1 7.585 ppm2 1.372
ASSI { 217}
(( segid A and resid 7 and name HA ))
(( segid A and resid 46 and name HN ))
4.000 2.200 0.000 peak 217 weight 1.00000E+00 volume 2.33121E+09 ppm1 8.038 ppm2 4.722
ASSI { 441}
(( segid A and resid 58 and name HB1 ))
(( segid A and resid 62 and name HE21))
5.000 3.200 0.000 peak 441 weight 1.00000E+00 volume 5.28726E+08 ppm1 6.619 ppm2 2.544
ASSI { 91}
(( segid A and resid 56 and name HB1 ))
(( segid A and resid 56 and name HD22))
5.000 3.200 0.000 peak 91 weight 1.00000E+00 volume 4.78452E+08 ppm1 6.357 ppm2 2.726
ASSI { 94}
(( segid A and resid 56 and name HN ))
(( segid A and resid 56 and name HD22))
5.000 3.200 0.000 peak 94 weight 1.00000E+00 volume 1.71181E+08 ppm1 6.351 ppm2 9.280
ASSI { 443}
(( segid A and resid 62 and name HG2 ))
(( segid A and resid 62 and name HE22))
5.000 3.200 0.000 peak 443 weight 1.00000E+00 volume 4.60525E+08 ppm1 6.013 ppm2 1.777
ASSI { 101}
(( segid A and resid 57 and name HZ2 ))
(( segid A and resid 57 and name HE1 ))
4.000 2.200 0.000 peak 101 weight 1.00000E+00 volume 2.29680E+09 ppm1 10.190 ppm2 7.388
! ASSI { 242}
! ( segid A and resid 26 and name HG2#)
! (( segid A and resid 23 and name HN ))
!
! 6.000 4.200 0.000 peak 242 weight 1.00000E+00 volume 3.49550E+08 ppm1 7.691 ppm2 0.992
ASSI { 684}
(( segid A and resid 63 and name HA ))
(( segid A and resid 63 and name HN ))
4.000 2.200 0.000 peak 684 weight 1.00000E+00 volume 9.75351E+08 ppm1 7.830 ppm2 4.684
ASSI { 319}
( segid A and resid 23 and name HB# )
(( segid A and resid 36 and name HN ))
6.000 4.200 0.000 peak 319 weight 1.00000E+00 volume 6.89525E+08 ppm1 8.795 ppm2 1.357
ASSI { 686}
(( segid A and resid 63 and name HB1 ))
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 686 weight 1.00000E+00 volume 2.00087E+08 ppm1 7.829 ppm2 3.384
ASSI { 585}
(( segid A and resid 40 and name HA2 ))
(( segid A and resid 11 and name HN ))
5.000 3.200 0.000 peak 585 weight 1.00000E+00 volume 8.05015E+08 ppm1 8.755 ppm2 3.940
ASSI { 391}
(( segid A and resid 53 and name HA ))
(( segid A and resid 65 and name HN ))
5.000 3.200 0.000 peak 391 weight 1.00000E+00 volume 8.44006E+08 ppm1 8.779 ppm2 5.015
ASSI { 550}
(( segid A and resid 56 and name HB2 ))
(( segid A and resid 57 and name HN ))
5.000 3.200 0.000 peak 550 weight 1.00000E+00 volume 7.94151E+08 ppm1 8.240 ppm2 2.418
ASSI { 266}
(( segid A and resid 34 and name HN ))
(( segid A and resid 25 and name HN ))
4.000 2.200 0.000 peak 266 weight 1.00000E+00 volume 3.53135E+08 ppm1 8.324 ppm2 7.585
ASSI { 828}
(( segid A and resid 2 and name HN ))
(( segid A and resid 2 and name HB1 ))
5.000 3.200 0.000 peak 828 weight 1.00000E+00 volume 5.00969E+06 ppm1 8.233 ppm2 1.553
ASSI { 580}
(( segid A and resid 10 and name HA ))
(( segid A and resid 10 and name HN ))
5.000 3.200 0.000 peak 580 weight 1.00000E+00 volume 4.28946E+08 ppm1 8.652 ppm2 4.270
ASSI { 321}
(( segid A and resid 35 and name HA ))
(( segid A and resid 36 and name HN ))
4.000 2.200 0.000 peak 321 weight 1.00000E+00 volume 3.07785E+07 ppm1 8.795 ppm2 5.268
ASSI { 56}
(( segid A and resid 62 and name HE22))
(( segid A and resid 62 and name HE21))
2.800 1.000 0.000 peak 56 weight 1.00000E+00 volume 6.22352E+09 ppm1 6.013 ppm2 6.621
ASSI { 611}
(( segid A and resid 18 and name HA ))
(( segid A and resid 18 and name HN ))
4.000 2.200 0.000 peak 611 weight 1.00000E+00 volume 1.46376E+09 ppm1 8.226 ppm2 4.942
ASSI { 593}
(( segid A and resid 13 and name HB2 ))
(( segid A and resid 13 and name HN ))
4.000 2.200 0.000 peak 593 weight 1.00000E+00 volume 4.53036E+09 ppm1 8.858 ppm2 1.824
ASSI { 162}
(( segid A and resid 5 and name HN ))
( segid A and resid 5 and name HB# )
5.000 3.200 0.000 peak 162 weight 1.00000E+00 volume 8.06934E+08 ppm1 8.764 ppm2 1.643
ASSI { 119}
( segid A and resid 44 and name HD2#)
(( segid A and resid 25 and name HN ))
6.000 4.200 0.000 peak 119 weight 1.00000E+00 volume 4.95010E+08 ppm1 8.324 ppm2 0.482
ASSI { 378}
(( segid A and resid 67 and name HB ))
(( segid A and resid 51 and name HN ))
4.000 2.200 0.000 peak 378 weight 1.00000E+00 volume 1.65350E+09 ppm1 7.694 ppm2 2.221
ASSI { 432}
(( segid A and resid 60 and name HN ))
(( segid A and resid 61 and name HN ))
5.000 3.200 0.000 peak 432 weight 1.00000E+00 volume 2.18983E+08 ppm1 7.372 ppm2 8.013
ASSI { 712}
( segid A and resid 69 and name HB# )
(( segid A and resid 69 and name HN ))
4.000 2.200 0.000 peak 712 weight 1.00000E+00 volume 2.06983E+09 ppm1 8.987 ppm2 2.017
ASSI { 424}
(( segid A and resid 57 and name HB2 ))
(( segid A and resid 58 and name HN ))
4.000 2.200 0.000 peak 424 weight 1.00000E+00 volume 1.10280E+09 ppm1 9.453 ppm2 3.310
ASSI { 262}
( segid A and resid 26 and name HG2#)
(( segid A and resid 24 and name HN ))
6.000 4.200 0.000 peak 262 weight 1.00000E+00 volume 4.87295E+08 ppm1 8.786 ppm2 1.007
ASSI { 664}
( segid A and resid 39 and name HG# )
(( segid A and resid 39 and name HN ))
4.000 2.200 0.000 peak 664 weight 1.00000E+00 volume 2.24878E+09 ppm1 8.830 ppm2 2.209
ASSI { 612}
( segid A and resid 18 and name HG# )
(( segid A and resid 18 and name HN ))
4.000 2.200 0.000 peak 612 weight 1.00000E+00 volume 1.46226E+09 ppm1 8.224 ppm2 2.250
ASSI { 829}
(( segid A and resid 4 and name HA1 ))
(( segid A and resid 4 and name HN ))
5.000 3.200 0.000 peak 829 weight 1.00000E+00 volume 3.36109E+06 ppm1 8.163 ppm2 3.939
ASSI { 333}
( segid A and resid 38 and name HB# )
(( segid A and resid 39 and name HN ))
4.000 2.200 0.000 peak 333 weight 1.00000E+00 volume 2.39723E+09 ppm1 8.831 ppm2 2.745
ASSI { 297}
(( segid A and resid 32 and name HG2 ))
(( segid A and resid 30 and name HN ))
5.000 3.200 0.000 peak 297 weight 1.00000E+00 volume 3.09459E+08 ppm1 8.053 ppm2 2.099
OR { 297}
( segid A and resid 32 and name HB# )
(( segid A and resid 30 and name HN ))
ASSI { 848}
(( segid A and resid 47 and name HB ))
(( segid A and resid 47 and name HN ))
4.000 2.200 0.000 peak 848 weight 1.00000E+00 volume 1.11152E+07 ppm1 8.185 ppm2 1.822
ASSI { 160}
(( segid A and resid 4 and name HA2 ))
(( segid A and resid 5 and name HN ))
5.000 3.200 0.000 peak 160 weight 1.00000E+00 volume 2.90080E+08 ppm1 8.785 ppm2 3.709
ASSI { 720}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 62 and name HN ))
5.000 3.200 0.000 peak 720 weight 1.00000E+00 volume 5.70004E+08 ppm1 8.509 ppm2 1.136
ASSI { 425}
(( segid A and resid 57 and name HA ))
(( segid A and resid 58 and name HN ))
4.000 2.200 0.000 peak 425 weight 1.00000E+00 volume 1.58840E+09 ppm1 9.450 ppm2 4.952
ASSI { 624}
( segid A and resid 25 and name HG1#)
(( segid A and resid 25 and name HN ))
5.000 3.200 0.000 peak 624 weight 1.00000E+00 volume 2.94277E+09 ppm1 8.327 ppm2 0.664
ASSI { 190}
(( segid A and resid 11 and name HN ))
(( segid A and resid 12 and name HN ))
5.000 3.200 0.000 peak 190 weight 1.00000E+00 volume 7.64775E+08 ppm1 7.575 ppm2 8.746
ASSI { 384}
( segid A and resid 65 and name HG2#)
(( segid A and resid 53 and name HN ))
5.000 3.200 0.000 peak 384 weight 1.00000E+00 volume 2.51423E+09 ppm1 9.368 ppm2 0.705
ASSI { 168}
(( segid A and resid 6 and name HA ))
(( segid A and resid 7 and name HN ))
4.000 2.200 0.000 peak 168 weight 1.00000E+00 volume 2.96260E+07 ppm1 8.523 ppm2 5.094
ASSI { 814}
(( segid A and resid 48 and name HB ))
(( segid A and resid 48 and name HN ))
2.800 1.000 0.000 peak 814 weight 1.00000E+00 volume 3.97279E+07 ppm1 9.549 ppm2 3.932
ASSI { 698}
(( segid A and resid 56 and name HB1 ))
(( segid A and resid 56 and name HN ))
5.000 3.200 0.000 peak 698 weight 1.00000E+00 volume 8.81347E+08 ppm1 9.281 ppm2 2.721
ASSI { 552}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 57 and name HN ))
6.000 4.200 0.000 peak 552 weight 1.00000E+00 volume 2.43404E+08 ppm1 8.257 ppm2 1.117
ASSI { 745}
(( segid A and resid 76 and name HN ))
( segid A and resid 76 and name HB# )
4.000 2.200 0.000 peak 745 weight 1.00000E+00 volume 3.72928E+09 ppm1 8.288 ppm2 1.891
ASSI { 637}
(( segid A and resid 31 and name HA ))
(( segid A and resid 31 and name HN ))
4.000 2.200 0.000 peak 637 weight 1.00000E+00 volume 1.52028E+09 ppm1 7.433 ppm2 4.369
ASSI { 316}
(( segid A and resid 34 and name HA2 ))
(( segid A and resid 35 and name HN ))
4.000 2.200 0.000 peak 316 weight 1.00000E+00 volume 1.90668E+07 ppm1 8.433 ppm2 4.463
ASSI { 727}
(( segid A and resid 60 and name HA ))
(( segid A and resid 61 and name HN ))
2.800 1.000 0.000 peak 727 weight 1.00000E+00 volume 6.59189E+09 ppm1 8.025 ppm2 4.610
ASSI { 547}
(( segid A and resid 57 and name HA ))
(( segid A and resid 60 and name HN ))
6.000 4.200 0.000 peak 547 weight 1.00000E+00 volume 2.00420E+08 ppm1 7.387 ppm2 4.949
ASSI { 474}
(( segid A and resid 70 and name HN ))
(( segid A and resid 69 and name HN ))
5.000 3.200 0.000 peak 474 weight 1.00000E+00 volume 2.89527E+08 ppm1 8.988 ppm2 7.187
ASSI { 166}
(( segid A and resid 7 and name HG ))
(( segid A and resid 5 and name HN ))
5.000 3.200 0.000 peak 166 weight 1.00000E+00 volume 6.47263E+08 ppm1 8.775 ppm2 1.396
ASSI { 856}
(( segid A and resid 57 and name HD1 ))
(( segid A and resid 62 and name HE21))
5.000 3.200 0.000 peak 856 weight 1.00000E+00 volume 4.39572E+06 ppm1 6.618 ppm2 7.175
ASSI { 633}
(( segid A and resid 28 and name HB1 ))
(( segid A and resid 28 and name HN ))
4.000 2.200 0.000 peak 633 weight 1.00000E+00 volume 2.17202E+09 ppm1 9.611 ppm2 2.387
OR { 633}
(( segid A and resid 28 and name HG1 ))
(( segid A and resid 28 and name HN ))
OR { 633}
(( segid A and resid 32 and name HG1 ))
(( segid A and resid 28 and name HN ))
ASSI { 451}
(( segid A and resid 62 and name HG1 ))
(( segid A and resid 62 and name HE22))
5.000 3.200 0.000 peak 451 weight 1.00000E+00 volume 7.46667E+08 ppm1 6.015 ppm2 0.198
ASSI { 536}
(( segid A and resid 39 and name HN ))
(( segid A and resid 38 and name HN ))
5.000 3.200 0.000 peak 536 weight 1.00000E+00 volume 2.28960E+08 ppm1 8.835 ppm2 8.011
ASSI { 597}
( segid A and resid 14 and name HB# )
(( segid A and resid 14 and name HN ))
4.000 2.200 0.000 peak 597 weight 1.00000E+00 volume 2.86295E+09 ppm1 8.740 ppm2 1.509
ASSI { 309}
( segid A and resid 33 and name HD2#)
(( segid A and resid 34 and name HN ))
5.000 3.200 0.000 peak 309 weight 1.00000E+00 volume 2.03113E+09 ppm1 7.584 ppm2 1.742
ASSI { 264}
( segid A and resid 26 and name HG2#)
(( segid A and resid 56 and name HN ))
5.000 3.200 0.000 peak 264 weight 1.00000E+00 volume 3.15267E+09 ppm1 9.280 ppm2 1.014
ASSI { 571}
(( segid A and resid 7 and name HN ))
( segid A and resid 7 and name HB# )
4.000 2.200 0.000 peak 571 weight 1.00000E+00 volume 3.87017E+09 ppm1 8.524 ppm2 1.687
ASSI { 705}
( segid A and resid 52 and name HG2#)
(( segid A and resid 52 and name HN ))
6.000 4.200 0.000 peak 705 weight 1.00000E+00 volume 7.03871E+08 ppm1 8.641 ppm2 1.068
ASSI { 662}
(( segid A and resid 37 and name HA ))
(( segid A and resid 37 and name HN ))
4.000 2.200 0.000 peak 662 weight 1.00000E+00 volume 9.50976E+08 ppm1 9.079 ppm2 4.188
ASSI { 618}
( segid A and resid 23 and name HB# )
(( segid A and resid 23 and name HN ))
4.000 2.200 0.000 peak 618 weight 1.00000E+00 volume 4.12272E+09 ppm1 7.693 ppm2 1.349
ASSI { 259}
(( segid A and resid 56 and name HB2 ))
(( segid A and resid 24 and name HN ))
5.000 3.200 0.000 peak 259 weight 1.00000E+00 volume 5.45206E+08 ppm1 8.787 ppm2 2.397
ASSI { 208}
(( segid A and resid 14 and name HA ))
(( segid A and resid 15 and name HN ))
5.000 3.200 0.000 peak 208 weight 1.00000E+00 volume 5.33866E+06 ppm1 7.834 ppm2 4.066
ASSI { 822}
(( segid A and resid 44 and name HB2 ))
(( segid A and resid 44 and name HN ))
4.000 2.200 0.000 peak 822 weight 1.00000E+00 volume 2.38700E+07 ppm1 8.871 ppm2 1.698
ASSI { 129}
(( segid A and resid 57 and name HZ2 ))
(( segid A and resid 59 and name HN ))
4.000 2.200 0.000 peak 129 weight 1.00000E+00 volume 1.44262E+09 ppm1 8.455 ppm2 7.375
ASSI { 658}
(( segid A and resid 22 and name HA1 ))
(( segid A and resid 36 and name HN ))
5.000 3.200 0.000 peak 658 weight 1.00000E+00 volume 3.04808E+08 ppm1 8.796 ppm2 3.481
ASSI { 559}
(( segid A and resid 82 and name HB ))
(( segid A and resid 82 and name HN ))
5.000 3.200 0.000 peak 559 weight 1.00000E+00 volume 9.98947E+08 ppm1 9.385 ppm2 4.326
ASSI { 650}
(( segid A and resid 26 and name HA ))
(( segid A and resid 33 and name HN ))
4.000 2.200 0.000 peak 650 weight 1.00000E+00 volume 1.00629E+09 ppm1 9.120 ppm2 5.412
ASSI { 461}
(( segid A and resid 65 and name HA ))
(( segid A and resid 82 and name HN ))
5.000 3.200 0.000 peak 461 weight 1.00000E+00 volume 7.45475E+08 ppm1 9.368 ppm2 4.663
ASSI { 670}
(( segid A and resid 30 and name HA2 ))
(( segid A and resid 27 and name HN ))
6.000 4.200 0.000 peak 670 weight 1.00000E+00 volume 1.75905E+08 ppm1 9.036 ppm2 4.202
ASSI { 435}
( segid A and resid 61 and name HG2#)
(( segid A and resid 62 and name HN ))
6.000 4.200 0.000 peak 435 weight 1.00000E+00 volume 9.19343E+08 ppm1 8.506 ppm2 0.700
ASSI { 508}
(( segid A and resid 13 and name HN ))
(( segid A and resid 17 and name HN ))
5.000 3.200 0.000 peak 508 weight 1.00000E+00 volume 2.38716E+08 ppm1 8.023 ppm2 8.858
ASSI { 564}
(( segid A and resid 6 and name HA ))
(( segid A and resid 6 and name HN ))
5.000 3.200 0.000 peak 564 weight 1.00000E+00 volume 5.55714E+08 ppm1 8.167 ppm2 5.093
ASSI { 179}
(( segid A and resid 10 and name HG11))
(( segid A and resid 10 and name HN ))
4.000 2.200 0.000 peak 179 weight 1.00000E+00 volume 9.89527E+08 ppm1 8.660 ppm2 1.324
ASSI { 852}
(( segid A and resid 39 and name HB1 ))
(( segid A and resid 39 and name HN ))
4.000 2.200 0.000 peak 852 weight 1.00000E+00 volume 1.27734E+07 ppm1 8.830 ppm2 2.270
ASSI { 173}
(( segid A and resid 9 and name HA ))
(( segid A and resid 10 and name HN ))
4.000 2.200 0.000 peak 173 weight 1.00000E+00 volume 5.30085E+09 ppm1 8.654 ppm2 5.053
ASSI { 627}
(( segid A and resid 43 and name HB2 ))
(( segid A and resid 43 and name HN ))
4.000 2.200 0.000 peak 627 weight 1.00000E+00 volume 1.58716E+09 ppm1 8.308 ppm2 2.929
ASSI { 690}
(( segid A and resid 60 and name HG1 ))
(( segid A and resid 60 and name HN ))
4.000 2.200 0.000 peak 690 weight 1.00000E+00 volume 1.05235E+09 ppm1 7.367 ppm2 1.172
ASSI { 769}
(( segid A and resid 33 and name HA ))
(( segid A and resid 33 and name HN ))
5.000 3.200 0.000 peak 769 weight 1.00000E+00 volume 1.09903E+09 ppm1 9.121 ppm2 4.659
ASSI { 647}
( segid A and resid 33 and name HD1#)
(( segid A and resid 33 and name HN ))
5.000 3.200 0.000 peak 647 weight 1.00000E+00 volume 1.15211E+09 ppm1 9.128 ppm2 0.768
ASSI { 731}
( segid A and resid 61 and name HG1#)
(( segid A and resid 55 and name HN ))
5.000 3.200 0.000 peak 731 weight 1.00000E+00 volume 6.38754E+08 ppm1 8.653 ppm2 1.011
ASSI { 613}
(( segid A and resid 18 and name HB1 ))
(( segid A and resid 18 and name HN ))
4.000 2.200 0.000 peak 613 weight 1.00000E+00 volume 2.42380E+09 ppm1 8.223 ppm2 1.814
ASSI { 295}
(( segid A and resid 31 and name HA ))
(( segid A and resid 30 and name HN ))
4.000 2.200 0.000 peak 295 weight 1.00000E+00 volume 1.06092E+07 ppm1 8.051 ppm2 4.384
ASSI { 753}
(( segid A and resid 59 and name HA1 ))
(( segid A and resid 59 and name HN ))
4.000 2.200 0.000 peak 753 weight 1.00000E+00 volume 2.75942E+09 ppm1 8.456 ppm2 3.646
ASSI { 717}
(( segid A and resid 64 and name HA ))
(( segid A and resid 64 and name HN ))
5.000 3.200 0.000 peak 717 weight 1.00000E+00 volume 9.97523E+08 ppm1 8.915 ppm2 5.456
ASSI { 434}
( segid A and resid 61 and name HG1#)
(( segid A and resid 61 and name HN ))
4.000 2.200 0.000 peak 434 weight 1.00000E+00 volume 1.16984E+09 ppm1 8.025 ppm2 1.010
ASSI { 576}
(( segid A and resid 8 and name HB2 ))
(( segid A and resid 8 and name HN ))
4.000 2.200 0.000 peak 576 weight 1.00000E+00 volume 1.49318E+09 ppm1 8.541 ppm2 2.744
ASSI { 351}
(( segid A and resid 42 and name HN ))
(( segid A and resid 41 and name HN ))
5.000 3.200 0.000 peak 351 weight 1.00000E+00 volume 6.03538E+08 ppm1 9.306 ppm2 7.360
ASSI { 311}
( segid A and resid 25 and name HG2#)
(( segid A and resid 34 and name HN ))
5.000 3.200 0.000 peak 311 weight 1.00000E+00 volume 1.33834E+09 ppm1 7.583 ppm2 0.740
ASSI { 134}
(( segid A and resid 60 and name HN ))
(( segid A and resid 59 and name HN ))
4.000 2.200 0.000 peak 134 weight 1.00000E+00 volume 9.85498E+08 ppm1 7.369 ppm2 8.460
ASSI { 219}
(( segid A and resid 17 and name HB1 ))
(( segid A and resid 16 and name HN ))
5.000 3.200 0.000 peak 219 weight 1.00000E+00 volume 5.42137E+08 ppm1 8.213 ppm2 4.067
ASSI { 491}
(( segid A and resid 74 and name HN ))
(( segid A and resid 74 and name HA ))
4.000 2.200 0.000 peak 491 weight 1.00000E+00 volume 4.33755E+09 ppm1 8.784 ppm2 4.451
ASSI { 450}
(( segid A and resid 58 and name HB1 ))
(( segid A and resid 62 and name HE22))
5.000 3.200 0.000 peak 450 weight 1.00000E+00 volume 3.77881E+08 ppm1 6.011 ppm2 2.545
ASSI { 527}
(( segid A and resid 22 and name HN ))
(( segid A and resid 21 and name HN ))
6.000 4.200 0.000 peak 527 weight 1.00000E+00 volume 3.30623E+08 ppm1 8.005 ppm2 8.864
ASSI { 812}
(( segid A and resid 54 and name HA ))
(( segid A and resid 54 and name HN ))
4.000 2.200 0.000 peak 812 weight 1.00000E+00 volume 3.60809E+07 ppm1 8.944 ppm2 4.964
ASSI { 285}
(( segid A and resid 30 and name HA1 ))
(( segid A and resid 27 and name HN ))
5.000 3.200 0.000 peak 285 weight 1.00000E+00 volume 1.31981E+08 ppm1 9.029 ppm2 3.611
ASSI { 813}
( segid A and resid 54 and name HB# )
(( segid A and resid 54 and name HN ))
4.000 2.200 0.000 peak 813 weight 1.00000E+00 volume 1.27336E+07 ppm1 8.949 ppm2 3.776
ASSI { 244}
(( segid A and resid 22 and name HA1 ))
(( segid A and resid 23 and name HN ))
4.000 2.200 0.000 peak 244 weight 1.00000E+00 volume 7.40945E+08 ppm1 7.694 ppm2 3.479
ASSI { 453}
(( segid A and resid 55 and name HB ))
(( segid A and resid 63 and name HN ))
5.000 3.200 0.000 peak 453 weight 1.00000E+00 volume 6.75886E+08 ppm1 7.826 ppm2 2.348
ASSI { 770}
(( segid A and resid 62 and name HB1 ))
(( segid A and resid 62 and name HE21))
5.000 3.200 0.000 peak 770 weight 1.00000E+00 volume 5.31616E+06 ppm1 6.617 ppm2 1.150
ASSI { 566}
(( segid A and resid 6 and name HN ))
(( segid A and resid 5 and name HA ))
4.000 2.200 0.000 peak 566 weight 1.00000E+00 volume 5.09476E+10 ppm1 8.168 ppm2 4.481
ASSI { 274}
(( segid A and resid 36 and name HN ))
(( segid A and resid 25 and name HN ))
5.000 3.200 0.000 peak 274 weight 1.00000E+00 volume 3.14819E+08 ppm1 8.790 ppm2 8.350
ASSI { 608}
(( segid A and resid 17 and name HB1 ))
(( segid A and resid 17 and name HN ))
4.000 2.200 0.000 peak 608 weight 1.00000E+00 volume 1.21589E+09 ppm1 8.023 ppm2 4.045
ASSI { 381}
(( segid A and resid 51 and name HG2 ))
(( segid A and resid 52 and name HN ))
4.000 2.200 0.000 peak 381 weight 1.00000E+00 volume 3.55767E+09 ppm1 8.639 ppm2 2.423
ASSI { 849}
( segid A and resid 47 and name HG2#)
(( segid A and resid 47 and name HN ))
5.000 3.200 0.000 peak 849 weight 1.00000E+00 volume 1.47041E+07 ppm1 8.186 ppm2 0.748
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