NMR Restraints Grid
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NMR Restraints Grid |
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Result table
| image | mrblock_id | pdb_id | bmrb_id | cing | stage | position | program | type | subtype | subsubtype |
|
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635272 |
5o9b   |
34149 | cing | 1-original | 1 | XPLOR/CNS | distance | NOE | simple |
# Restraints file 1: nnoesy_CF_160301.tbl.2 assign ( resid 25 and name H) ( resid 24 and name H) 2.7 0.5 0.5 volume=320311598.500 peak=361 ppm1=8.060 ppm2=8.198 assign ( resid 17 and name H) ( resid 29 and name HB2) 4.5 0.9 0.9 volume=13142123.156 peak=40 ppm1=7.023 ppm2=2.780 assign ( resid 17 and name H) ( resid 15 and name H) 4.4 0.9 0.9 volume=15420238.406 peak=35 ppm1=7.025 ppm2=7.946 assign ( resid 23 and name H) ( resid 21 and name HB2) 3.9 0.8 0.8 volume=29837996.125 peak=165 ppm1=7.574 ppm2=3.333 assign ( resid 45 and name H) ( resid 44 and name HA) 2.8 0.6 0.6 volume=224373527.500 peak=409 ppm1=7.961 ppm2=4.357 assign ( resid 41 and name HD22) ( resid 41 and name HA) 4.2 0.8 0.8 volume=20249916.625 peak=315 ppm1=7.743 ppm2=5.032 assign ( resid 36 and name H) ( resid 35 and name H) 2.8 0.6 0.6 volume=221869459.000 peak=236 ppm1=8.011 ppm2=8.169 assign ( resid 4 and name H) ( resid 3 and name HA) 3.1 0.6 0.6 volume=123420086.500 peak=137 ppm1=8.436 ppm2=4.309 assign ( resid 18 and name HE1) ( resid 18 and name HZ2) 2.8 0.6 0.6 volume=244993677.000 peak=13 ppm1=10.075 ppm2=7.096 assign ( resid 21 and name HD21) ( resid 21 and name HA) 4.0 0.8 0.8 volume=28570352.312 peak=288 ppm1=7.786 ppm2=4.749 assign ( resid 13 and name H) ( resid 12 and name H) 3.6 0.7 0.7 volume=49640356.500 peak=112 ppm1=8.313 ppm2=8.599 assign ( resid 29 and name HD21) ( resid 33 and name HA) 4.1 0.8 0.8 volume=23942234.062 peak=305 ppm1=6.994 ppm2=4.116 assign ( resid 38 and name H) ( resid 37 and name HA) 3.5 0.7 0.7 volume=65829693.625 peak=131 ppm1=8.197 ppm2=4.044 assign ( resid 25 and name H) ( resid 8 and name HB#) 4.2 0.8 0.8 volume=19539445.625 peak=370 ppm1=8.058 ppm2=1.393 assign ( resid 45 and name H) ( resid 45 and name HB) 3.3 0.7 0.7 volume=88490047.250 peak=410 ppm1=7.964 ppm2=4.217 assign ( resid 42 and name H) ( resid 41 and name HA) 3.1 0.6 0.6 volume=132127348.750 peak=47 ppm1=9.262 ppm2=5.021 assign ( resid 13 and name H) ( resid 18 and name HZ2) 4.3 0.9 0.9 volume=17292867.219 peak=120 ppm1=8.316 ppm2=7.113 assign ( resid 21 and name H) ( resid 20 and name HA) 2.6 0.5 0.5 volume=369769664.000 peak=79 ppm1=8.856 ppm2=5.331 assign ( resid 31 and name H) ( resid 33 and name H) 4.1 0.8 0.8 volume=21908478.188 peak=46 ppm1=9.411 ppm2=8.921 assign ( resid 41 and name H) ( resid 40 and name HA) 2.5 0.5 0.5 volume=462624440.000 peak=207 ppm1=8.492 ppm2=4.437 assign ( resid 22 and name H) ( resid 21 and name HB3) 4.3 0.9 0.9 volume=18653107.031 peak=421 ppm1=8.343 ppm2=2.756 assign ( resid 8 and name H) ( resid 27 and name HG2#) 3.5 0.7 0.7 volume=60710021.500 peak=27 ppm1=9.496 ppm2=1.174 assign ( resid 9 and name H) ( resid 11 and name H) 3.5 0.7 0.7 volume=56722811.000 peak=187 ppm1=9.111 ppm2=8.052 assign ( resid 27 and name H) ( resid 27 and name HG2#) 4.2 0.8 0.8 volume=21446908.250 peak=376 ppm1=8.532 ppm2=1.117 assign ( resid 10 and name H) ( resid 9 and name HB2) 3.0 0.6 0.6 volume=152784186.000 peak=98 ppm1=8.802 ppm2=3.492 assign ( resid 21 and name HD22) ( resid 21 and name HB2) 3.6 0.7 0.7 volume=50729278.000 peak=289 ppm1=7.899 ppm2=3.322 assign ( resid 21 and name HD22) ( resid 25 and name HB2) 3.3 0.7 0.7 volume=82478030.250 peak=293 ppm1=7.899 ppm2=2.415 assign ( resid 6 and name H) ( resid 7 and name H) 4.2 0.8 0.8 volume=20550949.750 peak=256 ppm1=7.911 ppm2=8.938 assign ( resid 32 and name H) ( resid 33 and name HB3) 4.5 0.9 0.9 volume=13877444.875 peak=34 ppm1=9.464 ppm2=1.813 assign ( resid 40 and name H) ( resid 34 and name HE#) 4.4 0.9 0.9 volume=14766215.281 peak=155 ppm1=7.060 ppm2=6.603 assign ( resid 39 and name H) ( resid 39 and name HB3) 3.5 0.7 0.7 volume=58144266.750 peak=400 ppm1=8.917 ppm2=3.034 assign ( resid 32 and name H) ( resid 32 and name HA2) 2.9 0.6 0.6 volume=171668768.500 peak=29 ppm1=9.462 ppm2=3.585 assign ( resid 28 and name H) ( resid 7 and name HA) 3.6 0.7 0.7 volume=49874868.750 peak=8 ppm1=9.858 ppm2=4.374 assign ( resid 35 and name H) ( resid 32 and name HA2) 4.1 0.8 0.8 volume=22026576.062 peak=381 ppm1=8.159 ppm2=3.581 assign ( resid 25 and name H) ( resid 21 and name HD21) 3.7 0.7 0.7 volume=40469122.875 peak=283 ppm1=8.058 ppm2=7.794 assign ( resid 39 and name HD21) ( resid 39 and name HD22) 1.9 0.2 0.4 volume=2457878720.000 peak=323 ppm1=7.427 ppm2=6.799 assign ( resid 9 and name HD22) ( resid 9 and name HA) 4.2 0.8 0.8 volume=21276882.625 peak=88 ppm1=8.923 ppm2=5.010 assign ( resid 39 and name HD22) ( resid 39 and name HB2) 3.9 0.8 0.8 volume=33103874.188 peak=321 ppm1=6.801 ppm2=2.642 assign ( resid 33 and name H) ( resid 33 and name HA) 2.9 0.6 0.6 volume=175237219.000 peak=70 ppm1=8.911 ppm2=4.117 assign ( resid 9 and name H) ( resid 9 and name HB3) 3.1 0.6 0.6 volume=135374078.500 peak=427 ppm1=9.110 ppm2=2.694 assign ( resid 9 and name H) ( resid 27 and name HA) 4.1 0.8 0.8 volume=24336405.844 peak=422 ppm1=9.109 ppm2=5.764 assign ( resid 35 and name H) ( resid 37 and name H) 4.2 0.8 0.8 volume=21621216.938 peak=226 ppm1=8.157 ppm2=7.584 assign ( resid 34 and name H) ( resid 35 and name H) 2.9 0.6 0.6 volume=173004807.000 peak=243 ppm1=7.931 ppm2=8.160 assign ( resid 21 and name H) ( resid 21 and name HB2) 3.5 0.7 0.7 volume=59316989.375 peak=76 ppm1=8.856 ppm2=3.319 assign ( resid 6 and name H) ( resid 5 and name HB) 3.6 0.7 0.7 volume=50222955.125 peak=259 ppm1=7.915 ppm2=3.322 assign ( resid 24 and name H) ( resid 20 and name HG2) 3.8 0.8 0.8 volume=35106193.625 peak=149 ppm1=8.186 ppm2=1.497 assign ( resid 12 and name H) ( resid 7 and name HB2) 3.2 0.6 0.6 volume=100026268.750 peak=107 ppm1=8.596 ppm2=3.489 assign ( resid 41 and name H) ( resid 41 and name HD22) 3.4 0.7 0.7 volume=75364312.250 peak=202 ppm1=8.491 ppm2=7.744 assign ( resid 38 and name H) ( resid 34 and name HA) 4.0 0.8 0.8 volume=27855818.281 peak=389 ppm1=8.198 ppm2=4.122 assign ( resid 33 and name H) ( resid 32 and name HA2) 3.4 0.7 0.7 volume=74350724.500 peak=71 ppm1=8.920 ppm2=3.568 assign ( resid 30 and name H) ( resid 31 and name H) 2.9 0.6 0.6 volume=169846414.000 peak=219 ppm1=8.290 ppm2=9.414 assign ( resid 11 and name H) ( resid 7 and name HB2) 3.2 0.6 0.6 volume=101873365.500 peak=182 ppm1=8.051 ppm2=3.491 assign ( resid 40 and name H) ( resid 40 and name HG1#) 3.4 0.7 0.7 volume=77054259.250 peak=405 ppm1=7.063 ppm2=0.920 assign ( resid 18 and name HE1) ( resid 5 and name HB) 3.8 0.8 0.8 volume=37489772.125 peak=15 ppm1=10.075 ppm2=3.306 assign ( resid 10 and name H) ( resid 10 and name HA) 3.3 0.7 0.7 volume=85238454.750 peak=100 ppm1=8.801 ppm2=4.971 assign ( resid 44 and name H) ( resid 43 and name HB3) 3.4 0.7 0.7 volume=74561445.250 peak=272 ppm1=8.509 ppm2=2.227 assign ( resid 37 and name H) ( resid 37 and name HA) 2.8 0.6 0.6 volume=251752947.500 peak=177 ppm1=7.581 ppm2=4.039 assign ( resid 39 and name H) ( resid 39 and name HA) 2.7 0.5 0.5 volume=305624444.000 peak=399 ppm1=8.917 ppm2=3.466 assign ( resid 38 and name H) ( resid 38 and name HD2) 3.5 0.7 0.7 volume=58746379.000 peak=132 ppm1=8.198 ppm2=5.501 assign ( resid 7 and name H) ( resid 13 and name HG2#) 3.6 0.7 0.7 volume=51497097.125 peak=67 ppm1=8.941 ppm2=1.274 assign ( resid 9 and name HD21) ( resid 42 and name HB3) 3.5 0.7 0.7 volume=60237654.125 peak=94 ppm1=7.789 ppm2=1.677 assign ( resid 3 and name H) ( resid 2 and name HB2) 4.0 0.8 0.8 volume=27567274.875 peak=265 ppm1=8.486 ppm2=1.749 assign ( resid 42 and name H) ( resid 41 and name HB2) 3.6 0.7 0.7 volume=54040940.625 peak=48 ppm1=9.261 ppm2=2.688 assign ( resid 39 and name HD21) ( resid 39 and name HB2) 3.4 0.7 0.7 volume=68704703.125 peak=320 ppm1=7.426 ppm2=2.651 assign ( resid 38 and name H) ( resid 38 and name HB2) 3.5 0.7 0.7 volume=58056234.875 peak=390 ppm1=8.198 ppm2=3.002 assign ( resid 39 and name H) ( resid 38 and name H) 2.7 0.5 0.5 volume=294381294.000 peak=136 ppm1=8.917 ppm2=8.197 assign ( resid 33 and name H) ( resid 33 and name HD2#) 3.6 0.7 0.7 volume=51016133.375 peak=73 ppm1=8.909 ppm2=0.814 assign ( resid 41 and name H) ( resid 41 and name HB2) 2.6 0.5 0.5 volume=322455606.000 peak=208 ppm1=8.492 ppm2=2.684 assign ( resid 9 and name H) ( resid 9 and name HB2) 3.0 0.6 0.6 volume=154182819.250 peak=426 ppm1=9.111 ppm2=3.500 assign ( resid 24 and name H) ( resid 24 and name HA2) 2.8 0.6 0.6 volume=244544439.000 peak=145 ppm1=8.189 ppm2=3.549 assign ( resid 35 and name H) ( resid 42 and name HB3) 4.5 0.9 0.9 volume=12835071.906 peak=433 ppm1=8.151 ppm2=1.639 assign ( resid 7 and name H) ( resid 18 and name HH2) 3.7 0.7 0.7 volume=40893946.500 peak=61 ppm1=8.940 ppm2=6.353 assign ( resid 27 and name H) ( resid 27 and name HG1#) 3.3 0.7 0.7 volume=82188980.250 peak=377 ppm1=8.527 ppm2=0.661 assign ( resid 17 and name H) ( resid 17 and name HB2) 3.8 0.8 0.8 volume=34143289.000 peak=41 ppm1=7.029 ppm2=1.466 assign ( resid 8 and name H) ( resid 8 and name HA) 3.3 0.7 0.7 volume=88472931.250 peak=21 ppm1=9.497 ppm2=4.210 assign ( resid 21 and name HD21) ( resid 25 and name HB2) 3.6 0.7 0.7 volume=53049154.125 peak=294 ppm1=7.787 ppm2=2.409 assign ( resid 27 and name H) ( resid 21 and name H) 4.2 0.8 0.8 volume=19112770.656 peak=117 ppm1=8.527 ppm2=8.861 assign ( resid 11 and name HE21) ( resid 11 and name HG3) 3.4 0.7 0.7 volume=68958323.875 peak=316 ppm1=7.568 ppm2=2.309 assign ( resid 24 and name H) ( resid 21 and name H) 3.8 0.8 0.8 volume=39647039.625 peak=139 ppm1=8.187 ppm2=8.854 assign ( resid 13 and name H) ( resid 13 and name HG2#) 3.4 0.7 0.7 volume=67637172.750 peak=338 ppm1=8.319 ppm2=1.387 assign ( resid 40 and name H) ( resid 39 and name HB2) 3.7 0.7 0.7 volume=46837846.750 peak=156 ppm1=7.063 ppm2=2.612 assign ( resid 15 and name H) ( resid 15 and name HG2#) 3.3 0.7 0.7 volume=85233549.500 peak=197 ppm1=7.983 ppm2=9.721 assign ( resid 29 and name HD22) ( resid 29 and name HB3) 3.4 0.7 0.7 volume=75745256.750 peak=306 ppm1=7.658 ppm2=3.260 assign ( resid 29 and name HD22) ( resid 30 and name HA) 3.9 0.8 0.8 volume=31887801.000 peak=304 ppm1=7.658 ppm2=4.130 assign ( resid 25 and name H) ( resid 26 and name HD3) 3.8 0.8 0.8 volume=35156160.500 peak=365 ppm1=8.059 ppm2=3.793 assign ( resid 29 and name HD22) ( resid 29 and name HB2) 3.1 0.6 0.6 volume=118876463.000 peak=308 ppm1=7.659 ppm2=2.783 assign ( resid 5 and name H) ( resid 3 and name HB#) 4.5 0.9 0.9 volume=13624594.062 peak=196 ppm1=7.874 ppm2=1.350 assign ( resid 9 and name HD21) ( resid 9 and name HA) 4.2 0.8 0.8 volume=19220574.469 peak=89 ppm1=7.788 ppm2=5.017 assign ( resid 35 and name H) ( resid 36 and name HB3) 4.2 0.8 0.8 volume=19754034.562 peak=383 ppm1=8.161 ppm2=2.024 assign ( resid 25 and name H) ( resid 21 and name H) 3.2 0.6 0.6 volume=112585596.000 peak=360 ppm1=8.060 ppm2=8.857 assign ( resid 9 and name H) ( resid 7 and name HA) 3.6 0.7 0.7 volume=47076900.750 peak=424 ppm1=9.110 ppm2=4.380 assign ( resid 35 and name H) ( resid 34 and name HD#) 3.4 0.7 0.7 volume=68212311.625 peak=227 ppm1=8.158 ppm2=7.337 assign ( resid 27 and name H) ( resid 26 and name HB2) 3.7 0.7 0.7 volume=42967213.375 peak=430 ppm1=8.531 ppm2=1.547 assign ( resid 21 and name H) ( resid 20 and name HD2) 4.0 0.8 0.8 volume=28222869.375 peak=77 ppm1=8.853 ppm2=3.060 assign ( resid 6 and name H) ( resid 6 and name HB3) 3.4 0.7 0.7 volume=76344843.750 peak=260 ppm1=7.914 ppm2=2.563 assign ( resid 39 and name H) ( resid 36 and name HA) 4.3 0.9 0.9 volume=16628679.281 peak=396 ppm1=8.919 ppm2=4.022 assign ( resid 10 and name H) ( resid 7 and name HA) 3.5 0.7 0.7 volume=65663332.625 peak=99 ppm1=8.804 ppm2=4.391 assign ( resid 27 and name H) ( resid 19 and name H) 4.0 0.8 0.8 volume=26509057.062 peak=116 ppm1=8.528 ppm2=9.241 assign ( resid 30 and name H) ( resid 30 and name HA) 2.8 0.6 0.6 volume=209196427.000 peak=220 ppm1=8.290 ppm2=4.168 assign ( resid 6 and name H) ( resid 6 and name HA) 3.2 0.6 0.6 volume=96001488.250 peak=257 ppm1=7.914 ppm2=5.116 assign ( resid 20 and name H) ( resid 21 and name H) 3.7 0.7 0.7 volume=25795814.875 peak=352 ppm1=8.462 ppm2=8.866 assign ( resid 45 and name H) ( resid 43 and name HB2) 3.5 0.7 0.7 volume=58794032.500 peak=411 ppm1=7.961 ppm2=1.646 assign ( resid 38 and name H) ( resid 40 and name H) 3.7 0.7 0.7 volume=36987523.312 peak=152 ppm1=8.197 ppm2=7.063 assign ( resid 37 and name H) ( resid 36 and name HB3) 3.0 0.6 0.6 volume=145710627.000 peak=178 ppm1=7.581 ppm2=2.023 assign ( resid 20 and name H) ( resid 20 and name HG3) 2.9 0.6 0.6 volume=185317771.500 peak=356 ppm1=8.464 ppm2=1.478 assign ( resid 28 and name H) ( resid 28 and name HA) 3.5 0.7 0.7 volume=56266022.875 peak=9 ppm1=9.859 ppm2=4.279 assign ( resid 33 and name H) ( resid 32 and name H) 3.1 0.6 0.6 volume=129231578.750 peak=68 ppm1=8.912 ppm2=9.460 assign ( resid 18 and name H) ( resid 17 and name H) 4.1 0.8 0.8 volume=22948050.312 peak=347 ppm1=8.479 ppm2=7.017 assign ( resid 14 and name H) ( resid 14 and name HA) 3.0 0.6 0.6 volume=139642159.750 peak=213 ppm1=8.350 ppm2=4.811 assign ( resid 9 and name HD22) ( resid 42 and name HB3) 3.7 0.7 0.7 volume=45197531.625 peak=92 ppm1=8.924 ppm2=1.686 assign ( resid 41 and name H) ( resid 41 and name HB3) 2.8 0.6 0.6 volume=232758062.000 peak=209 ppm1=8.491 ppm2=2.228 assign ( resid 32 and name H) ( resid 32 and name HA3) 2.9 0.6 0.6 volume=182091934.000 peak=28 ppm1=9.462 ppm2=4.060 assign ( resid 22 and name H) ( resid 21 and name H) 4.3 0.9 0.9 volume=17941148.156 peak=280 ppm1=8.368 ppm2=8.849 assign ( resid 32 and name H) ( resid 31 and name HB3) 3.4 0.7 0.7 volume=70440284.250 peak=432 ppm1=9.465 ppm2=3.137 assign ( resid 11 and name H) ( resid 7 and name H) 3.6 0.7 0.7 volume=51267741.875 peak=188 ppm1=8.052 ppm2=8.943 assign ( resid 31 and name H) ( resid 30 and name HB#) 3.1 0.6 0.6 volume=115352547.250 peak=42 ppm1=9.410 ppm2=1.490 assign ( resid 13 and name H) ( resid 14 and name HG2#) 3.8 0.8 0.8 volume=36922056.938 peak=339 ppm1=8.315 ppm2=1.155 assign ( resid 2 and name H) ( resid 2 and name HB2) 3.2 0.6 0.6 volume=95121111.750 peak=279 ppm1=8.404 ppm2=1.689 assign ( resid 24 and name H) ( resid 22 and name HB#) 4.4 0.9 0.9 volume=14645197.125 peak=417 ppm1=8.186 ppm2=1.327 assign ( resid 25 and name H) ( resid 25 and name HB3) 3.0 0.6 0.6 volume=165307512.500 peak=367 ppm1=8.060 ppm2=2.685 assign ( resid 33 and name H) ( resid 33 and name HB3) 2.9 0.6 0.6 volume=187903002.000 peak=72 ppm1=8.911 ppm2=1.794 assign ( resid 18 and name H) ( resid 18 and name HD1) 3.2 0.6 0.6 volume=100093655.500 peak=346 ppm1=8.479 ppm2=7.249 assign ( resid 18 and name HE1) ( resid 18 and name HB2) 4.0 0.8 0.8 volume=26420622.125 peak=16 ppm1=10.072 ppm2=3.132 assign ( resid 1 and name H) ( resid 1 and name HA) 3.2 0.6 0.6 volume=98244378.000 peak=274 ppm1=8.494 ppm2=4.302 assign ( resid 7 and name H) ( resid 8 and name H) 4.0 0.8 0.8 volume=25958657.828 peak=330 ppm1=8.943 ppm2=9.494 assign ( resid 44 and name H) ( resid 44 and name HD2#) 3.5 0.7 0.7 volume=58703024.125 peak=273 ppm1=8.510 ppm2=0.822 assign ( resid 42 and name H) ( resid 9 and name HD22) 4.0 0.8 0.8 volume=20915158.625 peak=49 ppm1=9.262 ppm2=8.925 assign ( resid 29 and name H) ( resid 28 and name H) 4.1 0.8 0.8 volume=22100393.219 peak=252 ppm1=7.937 ppm2=9.837 assign ( resid 21 and name HD22) ( resid 27 and name HG2#) 4.1 0.8 0.8 volume=24026529.812 peak=296 ppm1=7.898 ppm2=1.075 assign ( resid 34 and name H) ( resid 33 and name HD2#) 3.8 0.8 0.8 volume=38777773.125 peak=250 ppm1=7.931 ppm2=0.821 assign ( resid 21 and name HD21) ( resid 21 and name H) 4.1 0.8 0.8 volume=16684372.625 peak=284 ppm1=7.785 ppm2=8.853 assign ( resid 39 and name HD21) ( resid 39 and name H) 4.5 0.9 0.9 volume=13359602.000 peak=325 ppm1=7.430 ppm2=8.924 assign ( resid 7 and name H) ( resid 18 and name HZ3) 3.2 0.6 0.6 volume=110435836.750 peak=60 ppm1=8.940 ppm2=7.113 assign ( resid 45 and name H) ( resid 45 and name HG2#) 4.0 0.8 0.8 volume=28150518.938 peak=412 ppm1=7.962 ppm2=1.119 assign ( resid 35 and name H) ( resid 42 and name HB2) 4.5 0.9 0.9 volume=13917448.469 peak=384 ppm1=8.159 ppm2=1.196 assign ( resid 20 and name H) ( resid 19 and name HB2) 2.9 0.6 0.6 volume=192491019.500 peak=355 ppm1=8.464 ppm2=2.097 assign ( resid 23 and name HD21) ( resid 23 and name HB3) 3.3 0.7 0.7 volume=91466285.000 peak=300 ppm1=8.050 ppm2=2.644 assign ( resid 23 and name HD21) ( resid 23 and name HB2) 3.3 0.7 0.7 volume=79668404.500 peak=299 ppm1=8.051 ppm2=2.892 assign ( resid 34 and name H) ( resid 34 and name HD#) 3.3 0.7 0.7 volume=90591870.250 peak=244 ppm1=7.930 ppm2=7.336 assign ( resid 13 and name H) ( resid 12 and name HA) 2.5 0.5 0.5 volume=494469783.000 peak=123 ppm1=8.314 ppm2=4.615 assign ( resid 25 and name H) ( resid 20 and name HA) 4.5 0.9 0.9 volume=14051497.750 peak=362 ppm1=8.059 ppm2=5.337 assign ( resid 23 and name H) ( resid 24 and name HA2) 3.8 0.8 0.8 volume=38572403.125 peak=164 ppm1=7.575 ppm2=3.546 assign ( resid 40 and name H) ( resid 41 and name H) 3.8 0.8 0.8 volume=39698319.250 peak=203 ppm1=7.066 ppm2=8.492 assign ( resid 21 and name HD21) ( resid 27 and name HG2#) 3.8 0.8 0.8 volume=38465789.500 peak=295 ppm1=7.788 ppm2=1.076 assign ( resid 10 and name H) ( resid 10 and name HB3) 3.4 0.7 0.7 volume=72303300.500 peak=97 ppm1=8.803 ppm2=2.452 assign ( resid 21 and name HD22) ( resid 21 and name HB3) 3.2 0.6 0.6 volume=113446467.250 peak=290 ppm1=7.899 ppm2=2.719 assign ( resid 36 and name H) ( resid 35 and name HB2) 2.9 0.6 0.6 volume=183968087.000 peak=238 ppm1=8.010 ppm2=3.236 assign ( resid 2 and name H) ( resid 2 and name HB3) 3.4 0.7 0.7 volume=74457114.125 peak=327 ppm1=8.400 ppm2=1.815 assign ( resid 17 and name H) ( resid 29 and name HB3) 4.2 0.8 0.8 volume=18937837.719 peak=37 ppm1=7.028 ppm2=3.224 assign ( resid 40 and name H) ( resid 39 and name HA) 3.3 0.7 0.7 volume=89936210.500 peak=157 ppm1=7.062 ppm2=3.471 assign ( resid 23 and name H) ( resid 21 and name HD22) 4.1 0.8 0.8 volume=23066272.469 peak=429 ppm1=7.573 ppm2=7.898 assign ( resid 18 and name H) ( resid 17 and name HA) 2.6 0.5 0.5 volume=387178954.000 peak=349 ppm1=8.478 ppm2=4.345 assign ( resid 38 and name H) ( resid 37 and name H) 2.7 0.5 0.5 volume=231852464.000 peak=134 ppm1=8.198 ppm2=7.581 assign ( resid 4 and name H) ( resid 5 and name H) 3.7 0.7 0.7 volume=42351581.500 peak=191 ppm1=8.433 ppm2=7.872 assign ( resid 28 and name H) ( resid 27 and name HG2#) 3.7 0.7 0.7 volume=43524580.125 peak=10 ppm1=9.856 ppm2=1.170 assign ( resid 37 and name H) ( resid 36 and name H) 2.8 0.6 0.6 volume=240962904.000 peak=234 ppm1=7.581 ppm2=8.010 assign ( resid 8 and name H) ( resid 27 and name HA) 3.2 0.6 0.6 volume=103300992.750 peak=22 ppm1=9.498 ppm2=5.761 assign ( resid 39 and name HD21) ( resid 39 and name HA) 4.2 0.8 0.8 volume=19666230.219 peak=322 ppm1=7.422 ppm2=3.455 assign ( resid 23 and name H) ( resid 24 and name HA3) 4.2 0.8 0.8 volume=20224412.875 peak=167 ppm1=7.572 ppm2=4.324 assign ( resid 38 and name H) ( resid 39 and name HA) 3.7 0.7 0.7 volume=40955984.375 peak=128 ppm1=8.197 ppm2=3.470 assign ( resid 42 and name H) ( resid 41 and name HD21) 4.3 0.9 0.9 volume=17398530.531 peak=52 ppm1=9.255 ppm2=6.925 assign ( resid 35 and name H) ( resid 40 and name H) 4.4 0.9 0.9 volume=15169869.875 peak=228 ppm1=8.154 ppm2=7.057 assign ( resid 49 and name H) ( resid 48 and name H) 4.2 0.8 0.8 volume=18749967.562 peak=261 ppm1=8.122 ppm2=8.545 assign ( resid 29 and name H) ( resid 28 and name HB3) 4.0 0.8 0.8 volume=29053467.375 peak=379 ppm1=7.938 ppm2=2.979 assign ( resid 34 and name H) ( resid 33 and name HB3) 3.2 0.6 0.6 volume=102779321.000 peak=247 ppm1=7.931 ppm2=1.799 assign ( resid 25 and name H) ( resid 24 and name HA3) 3.4 0.7 0.7 volume=74048600.500 peak=364 ppm1=8.059 ppm2=4.325 assign ( resid 36 and name H) ( resid 36 and name HG2) 3.4 0.7 0.7 volume=71624163.375 peak=240 ppm1=8.010 ppm2=1.556 assign ( resid 11 and name H) ( resid 11 and name HB3) 3.1 0.6 0.6 volume=119024374.000 peak=184 ppm1=8.052 ppm2=2.310 assign ( resid 24 and name H) ( resid 23 and name H) 2.5 0.5 0.5 volume=385733074.000 peak=141 ppm1=8.188 ppm2=7.573 assign ( resid 27 and name H) ( resid 27 and name HA) 3.7 0.7 0.7 volume=40371327.375 peak=371 ppm1=8.524 ppm2=5.768 assign ( resid 41 and name H) ( resid 40 and name HG1#) 3.1 0.6 0.6 volume=127089135.750 peak=406 ppm1=8.490 ppm2=0.957 assign ( resid 20 and name H) ( resid 20 and name HA) 3.4 0.7 0.7 volume=75611940.250 peak=353 ppm1=8.463 ppm2=5.330 assign ( resid 29 and name HD21) ( resid 29 and name HB3) 3.6 0.7 0.7 volume=50622333.375 peak=307 ppm1=6.996 ppm2=3.267 assign ( resid 39 and name H) ( resid 39 and name HB2) 3.4 0.7 0.7 volume=67424273.875 peak=401 ppm1=8.917 ppm2=2.634 assign ( resid 32 and name H) ( resid 30 and name HB#) 4.1 0.8 0.8 volume=24484762.875 peak=31 ppm1=9.461 ppm2=1.546 assign ( resid 24 and name H) ( resid 23 and name HB3) 3.6 0.7 0.7 volume=49005213.625 peak=147 ppm1=8.190 ppm2=2.659 assign ( resid 5 and name H) ( resid 4 and name HA2) 2.7 0.5 0.5 volume=261059825.500 peak=193 ppm1=7.872 ppm2=3.898 assign ( resid 23 and name H) ( resid 23 and name HB3) 2.8 0.6 0.6 volume=246508041.500 peak=163 ppm1=7.575 ppm2=2.646 assign ( resid 12 and name H) ( resid 7 and name HB3) 3.5 0.7 0.7 volume=59905872.625 peak=108 ppm1=8.595 ppm2=3.054 assign ( resid 36 and name H) ( resid 34 and name HA) 3.0 0.6 0.6 volume=165572555.000 peak=385 ppm1=8.013 ppm2=4.113 assign ( resid 9 and name H) ( resid 9 and name HA) 3.2 0.6 0.6 volume=102354651.250 peak=423 ppm1=9.111 ppm2=5.013 assign ( resid 32 and name H) ( resid 31 and name HB2) 3.2 0.6 0.6 volume=98102241.000 peak=30 ppm1=9.462 ppm2=3.260 assign ( resid 35 and name H) ( resid 35 and name HA) 3.1 0.6 0.6 volume=126333416.000 peak=224 ppm1=8.158 ppm2=4.404 assign ( resid 34 and name H) ( resid 34 and name HA) 2.6 0.5 0.5 volume=326137727.000 peak=245 ppm1=7.931 ppm2=4.121 assign ( resid 24 and name H) ( resid 23 and name HB2) 3.9 0.8 0.8 volume=30940249.750 peak=146 ppm1=8.188 ppm2=2.901 assign ( resid 15 and name H) ( resid 15 and name HA) 3.0 0.6 0.6 volume=161606701.000 peak=342 ppm1=7.983 ppm2=4.502 assign ( resid 7 and name H) ( resid 6 and name HA) 2.8 0.6 0.6 volume=234640147.500 peak=62 ppm1=8.940 ppm2=5.115 assign ( resid 25 and name H) ( resid 25 and name HA) 3.4 0.7 0.7 volume=78376824.750 peak=363 ppm1=8.061 ppm2=4.976 assign ( resid 28 and name H) ( resid 7 and name H) 4.6 0.9 0.9 volume=11466123.172 peak=378 ppm1=9.857 ppm2=8.937 assign ( resid 40 and name H) ( resid 35 and name HD#) 3.9 0.8 0.8 volume=32775352.688 peak=153 ppm1=7.063 ppm2=6.906 assign ( resid 12 and name H) ( resid 11 and name HA) 3.4 0.7 0.7 volume=74388491.250 peak=111 ppm1=8.596 ppm2=4.390 assign ( resid 24 and name H) ( resid 20 and name HB2) 3.8 0.8 0.8 volume=34759411.812 peak=148 ppm1=8.187 ppm2=1.592 assign ( resid 27 and name H) ( resid 26 and name HA) 2.7 0.5 0.5 volume=318159087.000 peak=373 ppm1=8.527 ppm2=5.017 assign ( resid 19 and name H) ( resid 18 and name HE3) 4.3 0.9 0.9 volume=16667033.500 peak=54 ppm1=9.233 ppm2=7.310 assign ( resid 9 and name H) ( resid 7 and name H) 3.8 0.8 0.8 volume=39712259.438 peak=333 ppm1=9.111 ppm2=8.939 assign ( resid 15 and name H) ( resid 18 and name HE1) 4.2 0.8 0.8 volume=16234254.375 peak=198 ppm1=7.984 ppm2=10.070 assign ( resid 38 and name H) ( resid 37 and name HB2) 3.4 0.7 0.7 volume=76253834.625 peak=126 ppm1=8.199 ppm2=1.285 assign ( resid 9 and name H) ( resid 11 and name HB3) 4.5 0.9 0.9 volume=14294029.875 peak=428 ppm1=9.112 ppm2=2.279 assign ( resid 8 and name H) ( resid 28 and name H) 4.2 0.8 0.8 volume=18895429.812 peak=25 ppm1=9.498 ppm2=9.856 assign ( resid 29 and name H) ( resid 28 and name HA) 3.4 0.7 0.7 volume=72817637.000 peak=253 ppm1=7.940 ppm2=4.264 assign ( resid 1 and name H) ( resid 1 and name HB2) 3.2 0.6 0.6 volume=106522086.750 peak=326 ppm1=8.494 ppm2=1.664 assign ( resid 9 and name HD22) ( resid 10 and name HB2) 3.8 0.8 0.8 volume=36985368.125 peak=90 ppm1=8.923 ppm2=3.264 assign ( resid 11 and name HE22) ( resid 11 and name HG3) 4.1 0.8 0.8 volume=22241406.500 peak=317 ppm1=6.922 ppm2=2.317 assign ( resid 23 and name HD22) ( resid 23 and name HB2) 3.8 0.8 0.8 volume=37260244.750 peak=301 ppm1=6.916 ppm2=2.894 assign ( resid 18 and name H) ( resid 15 and name HG2#) 4.3 0.9 0.9 volume=16991493.750 peak=345 ppm1=8.480 ppm2=9.700 assign ( resid 7 and name H) ( resid 7 and name HB2) 3.3 0.7 0.7 volume=92200864.250 peak=64 ppm1=8.938 ppm2=3.496 assign ( resid 11 and name H) ( resid 10 and name H) 2.7 0.5 0.5 volume=265350857.500 peak=189 ppm1=8.051 ppm2=8.803 assign ( resid 9 and name H) ( resid 27 and name HG2#) 3.4 0.7 0.7 volume=71614682.500 peak=436 ppm1=9.113 ppm2=1.092 assign ( resid 10 and name H) ( resid 9 and name HD21) 4.0 0.8 0.8 volume=25654522.875 peak=102 ppm1=8.806 ppm2=7.786 assign ( resid 29 and name HD21) ( resid 33 and name HD2#) 3.3 0.7 0.7 volume=84474489.750 peak=416 ppm1=6.995 ppm2=0.837 assign ( resid 28 and name H) ( resid 31 and name HB3) 3.9 0.8 0.8 volume=33629582.312 peak=419 ppm1=9.858 ppm2=3.223 assign ( resid 36 and name H) ( resid 36 and name HB3) 2.6 0.5 0.5 volume=367621836.000 peak=239 ppm1=8.011 ppm2=2.020 assign ( resid 30 and name H) ( resid 29 and name HB3) 3.2 0.6 0.6 volume=95039693.750 peak=221 ppm1=8.290 ppm2=3.256 assign ( resid 11 and name H) ( resid 11 and name HA) 2.5 0.5 0.5 volume=454567561.000 peak=186 ppm1=8.051 ppm2=4.394 assign ( resid 10 and name H) ( resid 9 and name HB3) 3.4 0.7 0.7 volume=70178002.000 peak=96 ppm1=8.803 ppm2=2.693 assign ( resid 47 and name H) ( resid 46 and name HA) 2.9 0.6 0.6 volume=196585683.500 peak=275 ppm1=8.396 ppm2=4.486 assign ( resid 8 and name H) ( resid 9 and name H) 3.1 0.6 0.6 volume=116140488.500 peak=332 ppm1=9.498 ppm2=9.109 assign ( resid 27 and name H) ( resid 18 and name HE3) 3.8 0.8 0.8 volume=38413324.125 peak=118 ppm1=8.527 ppm2=7.308 assign ( resid 14 and name H) ( resid 14 and name HB) 3.0 0.6 0.6 volume=154077651.250 peak=215 ppm1=8.350 ppm2=4.005 assign ( resid 37 and name H) ( resid 37 and name HB2) 2.8 0.6 0.6 volume=219053375.500 peak=179 ppm1=7.581 ppm2=1.281 assign ( resid 9 and name HD21) ( resid 42 and name H) 3.7 0.7 0.7 volume=34828498.188 peak=50 ppm1=7.792 ppm2=9.260 assign ( resid 34 and name H) ( resid 42 and name HB2) 4.1 0.8 0.8 volume=25092536.875 peak=249 ppm1=7.932 ppm2=1.217 assign ( resid 15 and name HG2#) ( resid 18 and name HE1) 3.9 0.8 0.8 volume=34105461.562 peak=11 ppm1=10.074 ppm2=9.710 assign ( resid 21 and name HD21) ( resid 22 and name H) 4.5 0.9 0.9 volume=13050598.094 peak=285 ppm1=7.792 ppm2=8.339 assign ( resid 3 and name H) ( resid 3 and name HA) 3.0 0.6 0.6 volume=167074696.750 peak=267 ppm1=8.487 ppm2=4.305 assign ( resid 36 and name H) ( resid 36 and name HD3) 3.6 0.7 0.7 volume=48585275.375 peak=386 ppm1=8.011 ppm2=1.694 assign ( resid 23 and name H) ( resid 23 and name HB2) 3.0 0.6 0.6 volume=143615533.500 peak=162 ppm1=7.575 ppm2=2.890 assign ( resid 39 and name H) ( resid 35 and name HD#) 4.4 0.9 0.9 volume=14631843.875 peak=394 ppm1=8.919 ppm2=6.920 assign ( resid 38 and name H) ( resid 38 and name HA) 3.1 0.6 0.6 volume=117638277.250 peak=129 ppm1=8.198 ppm2=4.586 assign ( resid 34 and name H) ( resid 34 and name HB2) 2.5 0.5 0.5 volume=467022080.000 peak=246 ppm1=7.931 ppm2=3.270 assign ( resid 23 and name H) ( resid 22 and name HA) 3.4 0.7 0.7 volume=74361670.250 peak=168 ppm1=7.576 ppm2=4.072 assign ( resid 9 and name HD21) ( resid 42 and name HB2) 4.1 0.8 0.8 volume=24170972.062 peak=95 ppm1=7.793 ppm2=1.160 assign ( resid 23 and name H) ( resid 22 and name H) 3.6 0.7 0.7 volume=17192239.875 peak=281 ppm1=7.576 ppm2=8.345 assign ( resid 7 and name H) ( resid 7 and name HA) 3.3 0.7 0.7 volume=91584027.000 peak=63 ppm1=8.940 ppm2=4.386 assign ( resid 36 and name H) ( resid 35 and name HA) 3.6 0.7 0.7 volume=49544974.250 peak=233 ppm1=8.011 ppm2=4.407 assign ( resid 23 and name HD21) ( resid 23 and name HA) 4.4 0.9 0.9 volume=15810450.562 peak=298 ppm1=8.050 ppm2=4.754 assign ( resid 31 and name H) ( resid 31 and name HB2) 2.9 0.6 0.6 volume=185339949.000 peak=43 ppm1=9.410 ppm2=3.252 assign ( resid 14 and name H) ( resid 14 and name HG2#) 3.0 0.6 0.6 volume=157174682.250 peak=340 ppm1=8.349 ppm2=1.145 assign ( resid 28 and name H) ( resid 31 and name HB2) 3.7 0.7 0.7 volume=41671639.125 peak=418 ppm1=9.855 ppm2=3.321 assign ( resid 39 and name HD21) ( resid 39 and name HB3) 3.5 0.7 0.7 volume=62795178.250 peak=318 ppm1=7.426 ppm2=3.031 assign ( resid 21 and name H) ( resid 27 and name HG2#) 3.8 0.8 0.8 volume=34701277.188 peak=74 ppm1=8.856 ppm2=1.096 assign ( resid 19 and name H) ( resid 19 and name HB3) 4.0 0.8 0.8 volume=25992742.938 peak=57 ppm1=9.232 ppm2=1.408 assign ( resid 11 and name H) ( resid 10 and name HA) 3.7 0.7 0.7 volume=44807257.000 peak=185 ppm1=8.052 ppm2=4.958 assign ( resid 19 and name H) ( resid 18 and name HB2) 4.2 0.8 0.8 volume=21686567.062 peak=56 ppm1=9.241 ppm2=3.100 assign ( resid 14 and name H) ( resid 18 and name HZ2) 3.8 0.8 0.8 volume=35587236.500 peak=211 ppm1=8.350 ppm2=7.109 assign ( resid 27 and name H) ( resid 18 and name HA) 4.1 0.8 0.8 volume=24593157.125 peak=374 ppm1=8.525 ppm2=4.744 assign ( resid 17 and name H) ( resid 17 and name HA) 4.1 0.8 0.8 volume=22786757.688 peak=38 ppm1=7.031 ppm2=4.319 assign ( resid 27 and name H) ( resid 20 and name HA) 3.4 0.7 0.7 volume=66835119.125 peak=372 ppm1=8.526 ppm2=5.334 assign ( resid 21 and name HD21) ( resid 21 and name HB2) 3.3 0.7 0.7 volume=88956469.250 peak=291 ppm1=7.787 ppm2=3.316 assign ( resid 41 and name H) ( resid 35 and name HE#) 3.5 0.7 0.7 volume=65545466.625 peak=205 ppm1=8.491 ppm2=6.730 assign ( resid 38 and name H) ( resid 36 and name H) 4.3 0.9 0.9 volume=18073219.344 peak=135 ppm1=8.196 ppm2=8.020 assign ( resid 29 and name H) ( resid 15 and name HB) 4.2 0.8 0.8 volume=19424556.188 peak=254 ppm1=7.936 ppm2=3.720 assign ( resid 25 and name H) ( resid 24 and name HA2) 3.4 0.7 0.7 volume=73371610.500 peak=366 ppm1=8.060 ppm2=3.549 assign ( resid 18 and name H) ( resid 18 and name HA) 3.4 0.7 0.7 volume=73396033.250 peak=348 ppm1=8.479 ppm2=4.719 assign ( resid 9 and name HD21) ( resid 10 and name HB2) 3.9 0.8 0.8 volume=32015799.500 peak=91 ppm1=7.786 ppm2=3.262 assign ( resid 40 and name H) ( resid 39 and name H) 3.1 0.6 0.6 volume=132537228.250 peak=151 ppm1=7.062 ppm2=8.917 assign ( resid 15 and name H) ( resid 15 and name HB) 3.5 0.7 0.7 volume=60800175.375 peak=343 ppm1=7.983 ppm2=3.720 assign ( resid 35 and name H) ( resid 35 and name HD#) 3.5 0.7 0.7 volume=57493568.875 peak=229 ppm1=8.158 ppm2=6.917 assign ( resid 34 and name H) ( resid 33 and name H) 2.8 0.6 0.6 volume=146215889.000 peak=69 ppm1=7.930 ppm2=8.912 assign ( resid 25 and name H) ( resid 20 and name HG2) 3.8 0.8 0.8 volume=39156940.250 peak=369 ppm1=8.059 ppm2=1.533 assign ( resid 49 and name H) ( resid 48 and name HA) 2.8 0.6 0.6 volume=244443690.500 peak=262 ppm1=8.121 ppm2=4.344 assign ( resid 8 and name H) ( resid 7 and name HB2) 4.5 0.9 0.9 volume=13631276.250 peak=17 ppm1=9.497 ppm2=3.444 assign ( resid 12 and name H) ( resid 10 and name H) 4.0 0.8 0.8 volume=27282599.688 peak=103 ppm1=8.595 ppm2=8.793 assign ( resid 30 and name H) ( resid 29 and name HB2) 3.1 0.6 0.6 volume=128461665.250 peak=222 ppm1=8.290 ppm2=2.789 assign ( resid 24 and name H) ( resid 24 and name HA3) 2.9 0.6 0.6 volume=180807329.500 peak=143 ppm1=8.188 ppm2=4.323 assign ( resid 36 and name H) ( resid 39 and name H) 4.0 0.8 0.8 volume=27143106.625 peak=237 ppm1=8.009 ppm2=8.913 assign ( resid 20 and name H) ( resid 19 and name HA) 2.9 0.6 0.6 volume=204554788.500 peak=354 ppm1=8.463 ppm2=4.705 assign ( resid 10 and name H) ( resid 9 and name H) 2.7 0.5 0.5 volume=262446174.000 peak=334 ppm1=8.802 ppm2=9.111 assign ( resid 15 and name H) ( resid 14 and name H) 3.5 0.7 0.7 volume=55813425.875 peak=199 ppm1=7.982 ppm2=8.344 assign ( resid 29 and name HD21) ( resid 17 and name HD1#) 3.3 0.7 0.7 volume=89067431.250 peak=312 ppm1=6.995 ppm2=0.916 assign ( resid 29 and name HD21) ( resid 29 and name HB2) 3.3 0.7 0.7 volume=84307487.000 peak=309 ppm1=6.996 ppm2=2.781 assign ( resid 37 and name H) ( resid 37 and name HB3) 3.0 0.6 0.6 volume=165294662.500 peak=180 ppm1=7.581 ppm2=0.857 assign ( resid 37 and name H) ( resid 39 and name H) 3.9 0.8 0.8 volume=23610036.188 peak=392 ppm1=7.583 ppm2=8.917 assign ( resid 32 and name H) ( resid 33 and name HB2) 4.0 0.8 0.8 volume=26612468.812 peak=32 ppm1=9.462 ppm2=1.475 assign ( resid 18 and name HE1) ( resid 18 and name HD1) 2.5 0.5 0.5 volume=427435545.000 peak=12 ppm1=10.075 ppm2=7.245 assign ( resid 21 and name HD22) ( resid 21 and name H) 4.6 0.9 0.9 volume=12433577.031 peak=286 ppm1=7.897 ppm2=8.849 assign ( resid 45 and name H) ( resid 44 and name H) 3.3 0.7 0.7 volume=83963187.250 peak=270 ppm1=7.962 ppm2=8.510 assign ( resid 24 and name H) ( resid 23 and name HA) 3.5 0.7 0.7 volume=63619319.000 peak=142 ppm1=8.188 ppm2=4.742 assign ( resid 37 and name H) ( resid 36 and name HG2) 4.3 0.9 0.9 volume=17086565.094 peak=387 ppm1=7.580 ppm2=1.546 assign ( resid 14 and name H) ( resid 13 and name HA) 3.3 0.7 0.7 volume=85818400.000 peak=212 ppm1=8.349 ppm2=5.186 assign ( resid 29 and name HD21) ( resid 30 and name H) 4.1 0.8 0.8 volume=19843511.125 peak=302 ppm1=6.993 ppm2=8.288 assign ( resid 7 and name H) ( resid 7 and name HB3) 3.3 0.7 0.7 volume=87703203.000 peak=65 ppm1=8.940 ppm2=3.073 assign ( resid 8 and name H) ( resid 7 and name HB3) 4.5 0.9 0.9 volume=13510450.719 peak=18 ppm1=9.490 ppm2=3.123 assign ( resid 38 and name H) ( resid 37 and name HB3) 3.3 0.7 0.7 volume=82430202.500 peak=127 ppm1=8.197 ppm2=0.866 assign ( resid 7 and name H) ( resid 12 and name HG2#) 3.9 0.8 0.8 volume=30286946.812 peak=329 ppm1=8.941 ppm2=1.175 assign ( resid 31 and name H) ( resid 31 and name HA) 3.0 0.6 0.6 volume=144271341.500 peak=44 ppm1=9.410 ppm2=4.073 assign ( resid 41 and name H) ( resid 41 and name HA) 3.2 0.6 0.6 volume=105901687.500 peak=206 ppm1=8.492 ppm2=5.021 assign ( resid 45 and name H) ( resid 44 and name HD2#) 4.3 0.9 0.9 volume=18182661.312 peak=413 ppm1=7.967 ppm2=0.800 assign ( resid 19 and name H) ( resid 19 and name HA) 3.3 0.7 0.7 volume=91171938.250 peak=55 ppm1=9.242 ppm2=4.718 assign ( resid 10 and name H) ( resid 10 and name HB2) 3.6 0.7 0.7 volume=48314294.250 peak=336 ppm1=8.802 ppm2=3.268 assign ( resid 46 and name H) ( resid 46 and name HB3) 3.6 0.7 0.7 volume=53482315.875 peak=276 ppm1=8.394 ppm2=1.960 assign ( resid 21 and name HD21) ( resid 21 and name HB3) 3.1 0.6 0.6 volume=130356274.500 peak=292 ppm1=7.787 ppm2=2.751 assign ( resid 39 and name H) ( resid 40 and name HG1#) 4.3 0.9 0.9 volume=17590868.812 peak=402 ppm1=8.919 ppm2=0.922 assign ( resid 40 and name H) ( resid 35 and name HE#) 4.2 0.8 0.8 volume=19689671.875 peak=154 ppm1=7.064 ppm2=6.730 assign ( resid 5 and name H) ( resid 5 and name HB) 2.9 0.6 0.6 volume=182882885.000 peak=194 ppm1=7.872 ppm2=3.317 assign ( resid 12 and name H) ( resid 12 and name HB) 2.5 0.5 0.5 volume=415590124.000 peak=110 ppm1=8.597 ppm2=4.625 assign ( resid 15 and name H) ( resid 14 and name HG2#) 3.4 0.7 0.7 volume=68167176.500 peak=344 ppm1=7.984 ppm2=1.144 assign ( resid 9 and name H) ( resid 8 and name HA) 3.7 0.7 0.7 volume=43461275.250 peak=425 ppm1=9.110 ppm2=4.201 assign ( resid 28 and name H) ( resid 7 and name HB3) 3.3 0.7 0.7 volume=86406231.500 peak=7 ppm1=9.858 ppm2=3.108 assign ( resid 45 and name H) ( resid 46 and name H) 4.3 0.9 0.9 volume=12637779.844 peak=278 ppm1=7.962 ppm2=8.396 assign ( resid 35 and name H) ( resid 33 and name H) 3.9 0.8 0.8 volume=29679237.188 peak=231 ppm1=8.155 ppm2=8.912 assign ( resid 8 and name H) ( resid 7 and name HA) 2.8 0.6 0.6 volume=243664658.500 peak=20 ppm1=9.498 ppm2=4.383 assign ( resid 31 and name H) ( resid 28 and name H) 3.8 0.8 0.8 volume=29728282.875 peak=2 ppm1=9.409 ppm2=9.860 assign ( resid 12 and name H) ( resid 11 and name H) 3.2 0.6 0.6 volume=113676758.250 peak=190 ppm1=8.596 ppm2=8.052 assign ( resid 8 and name H) ( resid 8 and name HB#) 3.1 0.6 0.6 volume=120781254.000 peak=26 ppm1=9.497 ppm2=1.392 assign ( resid 22 and name H) ( resid 21 and name HA) 4.0 0.8 0.8 volume=26963173.062 peak=420 ppm1=8.342 ppm2=4.746 assign ( resid 9 and name H) ( resid 8 and name HB#) 3.6 0.7 0.7 volume=48694158.750 peak=435 ppm1=9.111 ppm2=1.396 assign ( resid 12 and name H) ( resid 7 and name H) 3.5 0.7 0.7 volume=46448743.375 peak=58 ppm1=8.596 ppm2=8.939 assign ( resid 24 and name H) ( resid 22 and name HA) 3.8 0.8 0.8 volume=35012190.312 peak=144 ppm1=8.187 ppm2=4.071 assign ( resid 27 and name H) ( resid 18 and name HB3) 4.0 0.8 0.8 volume=25705331.375 peak=375 ppm1=8.530 ppm2=3.079 assign ( resid 11 and name H) ( resid 7 and name HB3) 3.7 0.7 0.7 volume=40654649.500 peak=183 ppm1=8.053 ppm2=3.066 assign ( resid 15 and name H) ( resid 18 and name HZ2) 3.9 0.8 0.8 volume=31361234.625 peak=200 ppm1=7.985 ppm2=7.092 assign ( resid 40 and name H) ( resid 40 and name HA) 2.9 0.6 0.6 volume=191126495.000 peak=159 ppm1=7.062 ppm2=4.417 assign ( resid 14 and name H) ( resid 12 and name HA) 3.0 0.6 0.6 volume=142128983.750 peak=214 ppm1=8.349 ppm2=4.619 assign ( resid 13 and name H) ( resid 14 and name HA) 3.7 0.7 0.7 volume=42263523.375 peak=122 ppm1=8.312 ppm2=4.853 assign ( resid 11 and name H) ( resid 12 and name HG2#) 4.2 0.8 0.8 volume=20763643.688 peak=181 ppm1=8.052 ppm2=1.209 assign ( resid 40 and name H) ( resid 40 and name HB) 4.5 0.9 0.9 volume=14056170.906 peak=403 ppm1=7.063 ppm2=2.204 assign ( resid 25 and name H) ( resid 25 and name HB2) 2.9 0.6 0.6 volume=174420177.500 peak=368 ppm1=8.060 ppm2=2.409 assign ( resid 39 and name H) ( resid 39 and name HD22) 4.4 0.9 0.9 volume=14983383.938 peak=395 ppm1=8.918 ppm2=6.737 assign ( resid 23 and name H) ( resid 21 and name H) 4.2 0.8 0.8 volume=19506425.281 peak=169 ppm1=7.574 ppm2=8.864 assign ( resid 28 and name H) ( resid 27 and name HA) 3.0 0.6 0.6 volume=167816672.000 peak=6 ppm1=9.857 ppm2=5.762 assign ( resid 7 and name H) ( resid 6 and name HB3) 3.4 0.7 0.7 volume=67825510.250 peak=66 ppm1=8.940 ppm2=2.555 assign ( resid 21 and name HD22) ( resid 25 and name H) 3.5 0.7 0.7 volume=59274662.875 peak=282 ppm1=7.899 ppm2=8.059 assign ( resid 49 and name H) ( resid 45 and name HB) 3.7 0.7 0.7 volume=44275812.125 peak=263 ppm1=8.123 ppm2=4.136 assign ( resid 21 and name H) ( resid 26 and name HA) 3.6 0.7 0.7 volume=47631218.500 peak=80 ppm1=8.856 ppm2=5.014 assign ( resid 36 and name H) ( resid 35 and name HD#) 3.6 0.7 0.7 volume=50409315.500 peak=235 ppm1=8.011 ppm2=6.916 assign ( resid 15 and name H) ( resid 14 and name HA) 2.5 0.5 0.5 volume=510824749.000 peak=341 ppm1=7.983 ppm2=4.806 assign ( resid 49 and name H) ( resid 46 and name HB3) 3.6 0.7 0.7 volume=48657959.000 peak=414 ppm1=8.122 ppm2=1.962 assign ( resid 35 and name H) ( resid 34 and name HA) 3.1 0.6 0.6 volume=117645009.250 peak=225 ppm1=8.158 ppm2=4.103 assign ( resid 39 and name HD22) ( resid 39 and name HB3) 4.0 0.8 0.8 volume=28404261.625 peak=319 ppm1=6.801 ppm2=3.022 assign ( resid 34 and name H) ( resid 32 and name H) 3.8 0.8 0.8 volume=36672162.500 peak=241 ppm1=7.932 ppm2=9.444 assign ( resid 11 and name H) ( resid 11 and name HB2) 3.2 0.6 0.6 volume=95112498.250 peak=337 ppm1=8.052 ppm2=2.450 assign ( resid 30 and name H) ( resid 30 and name HB#) 2.7 0.5 0.5 volume=283951485.000 peak=223 ppm1=8.289 ppm2=1.489 assign ( resid 23 and name H) ( resid 23 and name HA) 2.9 0.6 0.6 volume=176029971.500 peak=166 ppm1=7.574 ppm2=4.741 assign ( resid 17 and name H) ( resid 16 and name HA) 4.1 0.8 0.8 volume=24073700.188 peak=39 ppm1=7.021 ppm2=4.174 assign ( resid 8 and name H) ( resid 9 and name HB3) 4.5 0.9 0.9 volume=14026133.375 peak=19 ppm1=9.496 ppm2=2.671 assign ( resid 46 and name H) ( resid 45 and name HA) 2.6 0.5 0.5 volume=328307793.000 peak=277 ppm1=8.398 ppm2=4.300 assign ( resid 29 and name HD22) ( resid 17 and name HD1#) 3.6 0.7 0.7 volume=53109833.125 peak=415 ppm1=7.657 ppm2=0.914 assign ( resid 41 and name HD21) ( resid 41 and name HA) 4.2 0.8 0.8 volume=19066576.062 peak=314 ppm1=6.927 ppm2=5.033 assign ( resid 23 and name H) ( resid 22 and name HB#) 3.2 0.6 0.6 volume=101830335.750 peak=161 ppm1=7.574 ppm2=1.323 assign ( resid 38 and name H) ( resid 35 and name HA) 3.6 0.7 0.7 volume=53126745.500 peak=130 ppm1=8.197 ppm2=4.416 assign ( resid 13 and name H) ( resid 13 and name HA) 3.3 0.7 0.7 volume=84300949.250 peak=121 ppm1=8.314 ppm2=5.185 assign ( resid 29 and name H) ( resid 30 and name H) 3.2 0.6 0.6 volume=108515055.250 peak=216 ppm1=7.937 ppm2=8.293 assign ( resid 3 and name H) ( resid 3 and name HB#) 3.6 0.7 0.7 volume=53467622.750 peak=266 ppm1=8.485 ppm2=1.325 assign ( resid 40 and name H) ( resid 34 and name HD#) 4.5 0.9 0.9 volume=13432166.000 peak=404 ppm1=7.064 ppm2=7.333 assign ( resid 42 and name H) ( resid 34 and name HD#) 4.1 0.8 0.8 volume=23368888.750 peak=51 ppm1=9.261 ppm2=7.337 assign ( resid 32 and name H) ( resid 27 and name HG1#) 3.7 0.7 0.7 volume=44259146.250 peak=33 ppm1=9.462 ppm2=0.671 assign ( resid 21 and name HD22) ( resid 21 and name HA) 4.5 0.9 0.9 volume=13156594.812 peak=287 ppm1=7.896 ppm2=4.748 assign ( resid 5 and name H) ( resid 5 and name HG2#) 4.0 0.8 0.8 volume=28264014.938 peak=195 ppm1=7.871 ppm2=-0.029 assign ( resid 39 and name H) ( resid 38 and name HA) 3.6 0.7 0.7 volume=49145534.750 peak=397 ppm1=8.917 ppm2=4.585 assign ( resid 29 and name HD22) ( resid 33 and name HD2#) 3.5 0.7 0.7 volume=57579097.500 peak=310 ppm1=7.659 ppm2=0.855 assign ( resid 34 and name H) ( resid 30 and name HB#) 3.3 0.7 0.7 volume=89302712.750 peak=248 ppm1=7.931 ppm2=1.560 assign ( resid 10 and name H) ( resid 9 and name HD22) 3.6 0.7 0.7 volume=50735650.000 peak=105 ppm1=8.802 ppm2=8.947 assign ( resid 21 and name H) ( resid 21 and name HA) 3.1 0.6 0.6 volume=117852742.250 peak=81 ppm1=8.856 ppm2=4.739 assign ( resid 44 and name H) ( resid 44 and name HA) 2.3 0.5 0.5 volume=764097598.000 peak=271 ppm1=8.510 ppm2=4.356 assign ( resid 35 and name H) ( resid 35 and name HB2) 2.5 0.5 0.5 volume=512704813.000 peak=382 ppm1=8.158 ppm2=3.245 assign ( resid 37 and name H) ( resid 37 and name HD2#) 3.8 0.8 0.8 volume=37773651.312 peak=388 ppm1=7.583 ppm2=0.674 assign ( resid 21 and name H) ( resid 21 and name HB3) 3.3 0.7 0.7 volume=92177372.000 peak=78 ppm1=8.856 ppm2=2.761 assign ( resid 31 and name H) ( resid 29 and name H) 4.2 0.8 0.8 volume=21020312.188 peak=45 ppm1=9.408 ppm2=7.933 assign ( resid 38 and name H) ( resid 38 and name HB3) 3.1 0.6 0.6 volume=114954530.250 peak=125 ppm1=8.198 ppm2=2.532 assign ( resid 21 and name H) ( resid 27 and name HG1#) 3.8 0.8 0.8 volume=34348606.625 peak=75 ppm1=8.856 ppm2=0.661 assign ( resid 6 and name H) ( resid 5 and name HA) 2.3 0.5 0.5 volume=697104342.000 peak=258 ppm1=7.915 ppm2=3.814 assign ( resid 20 and name H) ( resid 19 and name H) 4.3 0.9 0.9 volume=17400953.281 peak=351 ppm1=8.464 ppm2=9.238 assign ( resid 25 and name H) ( resid 23 and name H) 3.1 0.6 0.6 volume=109440313.500 peak=359 ppm1=8.060 ppm2=7.575 assign ( resid 19 and name H) ( resid 18 and name H) 4.0 0.8 0.8 volume=26207101.188 peak=53 ppm1=9.243 ppm2=8.501 assign ( resid 41 and name H) ( resid 42 and name H) 3.9 0.8 0.8 volume=33195775.938 peak=201 ppm1=8.491 ppm2=9.259 assign ( resid 40 and name H) ( resid 40 and name HG2#) 3.3 0.7 0.7 volume=88116644.000 peak=160 ppm1=7.062 ppm2=1.007 assign ( resid 29 and name H) ( resid 29 and name HB2) 3.6 0.7 0.7 volume=49101910.500 peak=255 ppm1=7.941 ppm2=2.785 assign ( resid 41 and name HD21) ( resid 41 and name H) 3.2 0.6 0.6 volume=42173222.750 peak=297 ppm1=6.924 ppm2=8.492 assign ( resid 5 and name H) ( resid 3 and name HA) 4.2 0.8 0.8 volume=21444088.375 peak=192 ppm1=7.874 ppm2=4.325 assign ( resid 18 and name H) ( resid 18 and name HB2) 2.9 0.6 0.6 volume=168677579.000 peak=350 ppm1=8.478 ppm2=3.110 assign ( resid 7 and name H) ( resid 12 and name HA) 4.6 0.9 0.9 volume=11560871.219 peak=328 ppm1=8.943 ppm2=4.626 assign ( resid 9 and name HD22) ( resid 42 and name HB2) 4.3 0.9 0.9 volume=17544751.188 peak=93 ppm1=8.933 ppm2=1.178 assign ( resid 37 and name H) ( resid 38 and name HD2) 4.4 0.9 0.9 volume=15545553.500 peak=176 ppm1=7.583 ppm2=5.500 assign ( resid 39 and name H) ( resid 35 and name HA) 3.4 0.7 0.7 volume=74798910.000 peak=398 ppm1=8.916 ppm2=4.410 assign ( resid 30 and name H) ( resid 29 and name HD22) 3.8 0.8 0.8 volume=31379217.500 peak=303 ppm1=8.290 ppm2=7.660 assign ( resid 40 and name H) ( resid 39 and name HB3) 3.7 0.7 0.7 volume=43305099.375 peak=158 ppm1=7.063 ppm2=3.070 assign ( resid 36 and name H) ( resid 36 and name HA) 2.8 0.6 0.6 volume=254996187.000 peak=232 ppm1=8.011 ppm2=4.030 assign ( resid 48 and name H) ( resid 48 and name HA) 2.8 0.6 0.6 volume=254845061.500 peak=264 ppm1=8.535 ppm2=4.312 assign ( resid 13 and name H) ( resid 14 and name HB) 4.2 0.8 0.8 volume=19015031.500 peak=124 ppm1=8.312 ppm2=4.006 assign ( resid 12 and name H) ( resid 11 and name HB2) 3.7 0.7 0.7 volume=42669093.875 peak=109 ppm1=8.594 ppm2=2.455 assign ( resid 12 and name H) ( resid 12 and name HG2#) 3.0 0.6 0.6 volume=144295303.250 peak=106 ppm1=8.596 ppm2=1.164 assign ( resid 29 and name HD21) ( resid 19 and name HG2) 4.5 0.9 0.9 volume=12737740.875 peak=311 ppm1=6.994 ppm2=1.323 assign ( resid 28 and name H) ( resid 27 and name HG1#) 4.5 0.9 0.9 volume=13019688.281 peak=431 ppm1=9.852 ppm2=0.676 assign ( resid 6 and name H) ( resid 26 and name HG3) 4.5 0.9 0.9 volume=14065230.938 peak=434 ppm1=7.909 ppm2=2.187 # Restraints file 2: cnoesy_CF_160301.tbl.2 assign ( resid 21 and name HB3) ( resid 23 and name H) 4.3 0.9 0.9 volume=24280384.312 peak=729 ppm1=2.749 ppm2=7.561 assign ( resid 35 and name HE#) ( resid 36 and name HA) 4.1 0.8 0.8 volume=27247520.375 peak=483 ppm1=6.709 ppm2=4.024 assign ( resid 8 and name HB#) ( resid 31 and name HB2) 4.3 0.9 0.9 volume=25449153.656 peak=894 ppm1=1.441 ppm2=3.307 assign ( resid 20 and name HG3) ( resid 20 and name HA) 3.5 0.7 0.7 volume=80063599.750 peak=749 ppm1=1.477 ppm2=5.314 assign ( resid 5 and name HG2#) ( resid 5 and name H) 3.7 0.7 0.7 volume=58617884.875 peak=16 ppm1=-0.108 ppm2=7.893 assign ( resid 7 and name HA) ( resid 8 and name HA) 4.2 0.8 0.8 volume=27920987.438 peak=902 ppm1=4.361 ppm2=4.187 assign ( resid 17 and name HA) ( resid 18 and name H) 2.6 0.5 0.5 volume=539808562.000 peak=790 ppm1=4.322 ppm2=8.476 assign ( resid 35 and name HD#) ( resid 39 and name H) 4.7 0.9 0.9 volume=15268619.031 peak=549 ppm1=6.897 ppm2=8.885 assign ( resid 5 and name HB) ( resid 18 and name HE1) 4.7 0.9 0.9 volume=14366287.656 peak=927 ppm1=3.301 ppm2=10.039 assign ( resid 31 and name HB2) ( resid 31 and name H) 3.4 0.7 0.7 volume=108532471.000 peak=196 ppm1=3.324 ppm2=9.408 assign ( resid 27 and name HG1#) ( resid 32 and name HA2) 3.2 0.6 0.6 volume=147082368.750 peak=156 ppm1=0.698 ppm2=3.569 assign ( resid 20 and name HG3) ( resid 20 and name HD2) 3.0 0.6 0.6 volume=204584539.000 peak=754 ppm1=1.477 ppm2=3.026 assign ( resid 2 and name HG3) ( resid 2 and name H) 3.9 0.8 0.8 volume=41703384.188 peak=938 ppm1=1.583 ppm2=8.400 assign ( resid 18 and name HZ2) ( resid 5 and name HB) 4.2 0.8 0.8 volume=29746081.000 peak=925 ppm1=7.066 ppm2=3.291 assign ( resid 18 and name HD1) ( resid 18 and name HZ2) 4.1 0.8 0.8 volume=33869211.125 peak=948 ppm1=7.226 ppm2=7.059 assign ( resid 30 and name HB#) ( resid 30 and name H) 2.6 0.5 0.5 volume=467160848.000 peak=280 ppm1=1.533 ppm2=8.270 assign ( resid 16 and name HB) ( resid 17 and name H) 4.3 0.9 0.9 volume=22894777.375 peak=815 ppm1=4.181 ppm2=6.977 assign ( resid 28 and name HB2) ( resid 29 and name H) 3.8 0.8 0.8 volume=53213715.125 peak=994 ppm1=2.499 ppm2=7.916 assign ( resid 27 and name HG2#) ( resid 21 and name HB3) 3.1 0.6 0.6 volume=177056436.500 peak=999 ppm1=1.111 ppm2=2.737 assign ( resid 35 and name HB2) ( resid 36 and name HB3) 4.0 0.8 0.8 volume=36812524.500 peak=512 ppm1=3.218 ppm2=1.999 assign ( resid 31 and name HB3) ( resid 27 and name HA) 4.2 0.8 0.8 volume=16826453.812 peak=201 ppm1=3.173 ppm2=5.740 assign ( resid 18 and name HB3) ( resid 18 and name HA) 3.8 0.8 0.8 volume=54657736.875 peak=780 ppm1=3.046 ppm2=4.694 assign ( resid 26 and name HD2) ( resid 25 and name HB3) 3.3 0.7 0.7 volume=112912636.250 peak=680 ppm1=3.834 ppm2=2.676 assign ( resid 43 and name HD3) ( resid 42 and name H) 4.6 0.9 0.9 volume=15725802.062 peak=137 ppm1=3.653 ppm2=9.229 assign ( resid 20 and name HA) ( resid 27 and name HG1#) 3.4 0.7 0.7 volume=106552330.000 peak=79 ppm1=5.312 ppm2=0.699 assign ( resid 30 and name HA) ( resid 34 and name HB2) 4.2 0.8 0.8 volume=27465873.375 peak=634 ppm1=4.153 ppm2=3.271 assign ( resid 8 and name HB#) ( resid 25 and name H) 3.9 0.8 0.8 volume=40965093.812 peak=285 ppm1=1.440 ppm2=8.034 assign ( resid 37 and name HG) ( resid 37 and name HB3) 2.9 0.6 0.6 volume=234836909.500 peak=461 ppm1=1.109 ppm2=0.844 assign ( resid 30 and name HA) ( resid 33 and name HD2#) 3.3 0.7 0.7 volume=126538815.750 peak=637 ppm1=4.154 ppm2=0.859 assign ( resid 44 and name HD2#) ( resid 44 and name H) 4.6 0.9 0.9 volume=15619032.062 peak=977 ppm1=0.801 ppm2=8.501 assign ( resid 13 and name HB) ( resid 13 and name HA) 3.2 0.6 0.6 volume=153288282.500 peak=850 ppm1=4.740 ppm2=5.176 assign ( resid 35 and name HA) ( resid 35 and name HD#) 3.2 0.6 0.6 volume=102520028.000 peak=517 ppm1=4.384 ppm2=6.896 assign ( resid 12 and name HG2#) ( resid 15 and name HB) 3.7 0.7 0.7 volume=53492948.375 peak=833 ppm1=1.194 ppm2=3.695 assign ( resid 32 and name HA2) ( resid 34 and name H) 4.7 0.9 0.9 volume=13692184.375 peak=115 ppm1=3.573 ppm2=7.934 assign ( resid 26 and name HG2) ( resid 26 and name HD2) 3.1 0.6 0.6 volume=173636386.500 peak=686 ppm1=1.733 ppm2=3.806 assign ( resid 10 and name HB3) ( resid 9 and name HD21) 4.5 0.9 0.9 volume=18220245.500 peak=173 ppm1=2.430 ppm2=7.783 assign ( resid 43 and name HB3) ( resid 44 and name H) 3.3 0.7 0.7 volume=116741308.500 peak=378 ppm1=2.216 ppm2=8.490 assign ( resid 42 and name HA) ( resid 34 and name HE#) 4.1 0.8 0.8 volume=32055375.562 peak=386 ppm1=3.152 ppm2=6.580 assign ( resid 14 and name HA) ( resid 15 and name H) 2.9 0.6 0.6 volume=275122350.500 peak=849 ppm1=4.790 ppm2=7.967 assign ( resid 12 and name HG2#) ( resid 13 and name HA) 4.1 0.8 0.8 volume=25323492.562 peak=859 ppm1=1.191 ppm2=5.151 assign ( resid 33 and name HB2) ( resid 33 and name H) 3.3 0.7 0.7 volume=122117176.250 peak=602 ppm1=1.527 ppm2=8.893 assign ( resid 27 and name HA) ( resid 18 and name HE3) 4.4 0.9 0.9 volume=20084292.812 peak=645 ppm1=5.740 ppm2=7.282 assign ( resid 33 and name HB2) ( resid 34 and name H) 3.6 0.7 0.7 volume=68886508.000 peak=600 ppm1=1.530 ppm2=7.919 assign ( resid 35 and name HD#) ( resid 39 and name HA) 4.1 0.8 0.8 volume=23047646.125 peak=424 ppm1=6.900 ppm2=3.446 assign ( resid 7 and name HB2) ( resid 6 and name HA) 4.3 0.9 0.9 volume=25603120.312 peak=179 ppm1=3.471 ppm2=5.098 assign ( resid 30 and name HB#) ( resid 33 and name HD2#) 3.6 0.7 0.7 volume=69162145.250 peak=273 ppm1=1.535 ppm2=0.860 assign ( resid 31 and name HA) ( resid 30 and name HB#) 4.0 0.8 0.8 volume=36313845.500 peak=627 ppm1=4.050 ppm2=1.536 assign ( resid 8 and name HB#) ( resid 27 and name HG1#) 4.0 0.8 0.8 volume=37038487.062 peak=299 ppm1=1.441 ppm2=0.717 assign ( resid 21 and name HA) ( resid 21 and name HB2) 3.0 0.6 0.6 volume=91270048.250 peak=730 ppm1=4.715 ppm2=3.300 assign ( resid 27 and name HA) ( resid 9 and name HB2) 4.4 0.9 0.9 volume=21472861.562 peak=647 ppm1=5.749 ppm2=3.483 assign ( resid 36 and name HG2) ( resid 36 and name HD3) 2.6 0.5 0.5 volume=528587229.000 peak=506 ppm1=1.573 ppm2=1.709 assign ( resid 33 and name HD2#) ( resid 29 and name HD21) 3.4 0.7 0.7 volume=101661174.000 peak=611 ppm1=0.861 ppm2=6.976 assign ( resid 11 and name HA) ( resid 10 and name H) 3.8 0.8 0.8 volume=48419515.875 peak=865 ppm1=4.373 ppm2=8.778 assign ( resid 9 and name HB2) ( resid 9 and name HB3) 2.7 0.5 0.5 volume=331731949.000 peak=312 ppm1=3.487 ppm2=2.673 assign ( resid 9 and name HB2) ( resid 10 and name H) 3.4 0.7 0.7 volume=94993746.750 peak=317 ppm1=3.487 ppm2=8.791 assign ( resid 26 and name HG3) ( resid 26 and name HA) 4.1 0.8 0.8 volume=33873344.562 peak=675 ppm1=2.144 ppm2=4.993 assign ( resid 32 and name HA2) ( resid 19 and name HB2) 4.2 0.8 0.8 volume=28919583.750 peak=117 ppm1=3.564 ppm2=2.073 assign ( resid 43 and name HD3) ( resid 34 and name HE#) 3.6 0.7 0.7 volume=75216251.750 peak=17 ppm1=3.642 ppm2=6.574 assign ( resid 18 and name HH2) ( resid 7 and name HB2) 4.0 0.8 0.8 volume=39525123.250 peak=182 ppm1=6.346 ppm2=3.468 assign ( resid 33 and name HB3) ( resid 33 and name HA) 2.9 0.6 0.6 volume=244158563.500 peak=594 ppm1=1.795 ppm2=4.115 assign ( resid 17 and name HD2#) ( resid 29 and name HB3) 4.3 0.9 0.9 volume=23999310.812 peak=803 ppm1=0.768 ppm2=3.257 assign ( resid 10 and name HA) ( resid 10 and name H) 3.3 0.7 0.7 volume=112957227.750 peak=880 ppm1=4.929 ppm2=8.781 assign ( resid 27 and name HB) ( resid 27 and name HG2#) 2.8 0.6 0.6 volume=298427943.500 peak=654 ppm1=2.251 ppm2=1.110 assign ( resid 12 and name HG2#) ( resid 28 and name H) 3.9 0.8 0.8 volume=44164988.500 peak=840 ppm1=1.192 ppm2=9.836 assign ( resid 5 and name HB) ( resid 5 and name HG2#) 3.0 0.6 0.6 volume=197529943.500 peak=928 ppm1=3.297 ppm2=-0.109 assign ( resid 40 and name HG2#) ( resid 39 and name HA) 4.6 0.9 0.9 volume=17185079.000 peak=254 ppm1=0.997 ppm2=3.461 assign ( resid 19 and name HD2) ( resid 33 and name HB2) 3.3 0.7 0.7 volume=110388975.500 peak=775 ppm1=3.293 ppm2=1.521 assign ( resid 34 and name HD#) ( resid 38 and name HB3) 4.1 0.8 0.8 volume=30648915.562 peak=68 ppm1=7.322 ppm2=2.560 assign ( resid 20 and name HB3) ( resid 24 and name HA3) 4.2 0.8 0.8 volume=27566382.500 peak=742 ppm1=1.657 ppm2=4.296 assign ( resid 43 and name HD3) ( resid 34 and name HD#) 4.1 0.8 0.8 volume=32325190.312 peak=136 ppm1=3.641 ppm2=7.323 assign ( resid 20 and name HA) ( resid 21 and name H) 2.8 0.6 0.6 volume=296865342.000 peak=77 ppm1=5.314 ppm2=8.836 assign ( resid 36 and name HB3) ( resid 36 and name H) 2.8 0.6 0.6 volume=351137504.000 peak=493 ppm1=2.004 ppm2=7.992 assign ( resid 39 and name HB2) ( resid 39 and name HD21) 3.5 0.7 0.7 volume=84333099.250 peak=338 ppm1=2.627 ppm2=7.407 assign ( resid 28 and name HB2) ( resid 7 and name HB2) 4.1 0.8 0.8 volume=30999594.438 peak=988 ppm1=2.501 ppm2=3.471 assign ( resid 7 and name HB3) ( resid 12 and name H) 3.7 0.7 0.7 volume=57225980.000 peak=187 ppm1=3.046 ppm2=8.575 assign ( resid 27 and name HG1#) ( resid 27 and name HG2#) 2.5 0.5 0.5 volume=509942520.000 peak=159 ppm1=0.698 ppm2=1.108 assign ( resid 26 and name HB3) ( resid 5 and name HG2#) 3.6 0.7 0.7 volume=70084413.125 peak=666 ppm1=1.781 ppm2=-0.107 assign ( resid 41 and name HA) ( resid 40 and name HA) 3.6 0.7 0.7 volume=68931710.250 peak=399 ppm1=5.013 ppm2=4.400 assign ( resid 17 and name HD2#) ( resid 29 and name HA) 4.3 0.9 0.9 volume=24198086.969 peak=804 ppm1=0.770 ppm2=4.088 assign ( resid 18 and name HZ2) ( resid 15 and name HG2#) 4.2 0.8 0.8 volume=27233034.250 peak=956 ppm1=7.069 ppm2=10.688 assign ( resid 40 and name HG2#) ( resid 41 and name H) 3.5 0.7 0.7 volume=88998882.375 peak=261 ppm1=1.000 ppm2=8.474 assign ( resid 21 and name HB3) ( resid 21 and name H) 3.6 0.7 0.7 volume=73482252.250 peak=723 ppm1=2.750 ppm2=8.836 assign ( resid 6 and name HB2) ( resid 6 and name HA) 3.0 0.6 0.6 volume=123838215.500 peak=303 ppm1=2.513 ppm2=5.095 assign ( resid 7 and name HA) ( resid 9 and name H) 4.4 0.9 0.9 volume=21605244.812 peak=895 ppm1=4.357 ppm2=9.091 assign ( resid 24 and name HA2) ( resid 23 and name H) 4.2 0.8 0.8 volume=28036908.875 peak=97 ppm1=3.535 ppm2=7.554 assign ( resid 31 and name HB2) ( resid 9 and name HB3) 3.8 0.8 0.8 volume=21509359.000 peak=206 ppm1=3.325 ppm2=2.677 assign ( resid 2 and name HB3) ( resid 2 and name HG3) 2.1 0.4 0.4 volume=1570322792.000 peak=939 ppm1=1.795 ppm2=1.594 assign ( resid 40 and name HB) ( resid 34 and name HE#) 4.2 0.8 0.8 volume=28480769.000 peak=582 ppm1=2.211 ppm2=6.579 assign ( resid 11 and name HB2) ( resid 6 and name HB3) 4.7 0.9 0.9 volume=14295248.109 peak=870 ppm1=2.475 ppm2=2.647 assign ( resid 16 and name HA) ( resid 17 and name H) 4.1 0.8 0.8 volume=30834997.375 peak=812 ppm1=4.140 ppm2=7.003 assign ( resid 7 and name HB3) ( resid 7 and name HA) 3.2 0.6 0.6 volume=93689789.250 peak=904 ppm1=3.048 ppm2=4.368 assign ( resid 12 and name HB) ( resid 12 and name H) 3.1 0.6 0.6 volume=159385162.000 peak=862 ppm1=4.611 ppm2=8.575 assign ( resid 40 and name HG1#) ( resid 38 and name HA) 4.5 0.9 0.9 volume=19123354.781 peak=246 ppm1=0.933 ppm2=4.573 assign ( resid 3 and name HA) ( resid 4 and name HA2) 3.9 0.8 0.8 volume=44979159.250 peak=91 ppm1=4.292 ppm2=3.895 assign ( resid 34 and name HB2) ( resid 34 and name HA) 2.9 0.6 0.6 volume=273719677.000 peak=566 ppm1=3.252 ppm2=4.091 assign ( resid 27 and name HG2#) ( resid 20 and name HA) 4.3 0.9 0.9 volume=23011355.344 peak=225 ppm1=1.111 ppm2=5.302 assign ( resid 18 and name HZ3) ( resid 7 and name HB2) 4.6 0.9 0.9 volume=16260442.344 peak=51 ppm1=7.096 ppm2=3.468 assign ( resid 18 and name HH2) ( resid 26 and name HB2) 4.5 0.9 0.9 volume=18447992.562 peak=657 ppm1=6.338 ppm2=1.587 assign ( resid 8 and name HB#) ( resid 8 and name HA) 2.4 0.5 0.5 volume=775569608.000 peak=291 ppm1=1.438 ppm2=4.177 assign ( resid 9 and name HB2) ( resid 8 and name HB#) 4.2 0.8 0.8 volume=18677390.125 peak=323 ppm1=3.480 ppm2=1.440 assign ( resid 48 and name HA) ( resid 49 and name H) 2.8 0.6 0.6 volume=341589394.000 peak=349 ppm1=4.324 ppm2=8.099 assign ( resid 37 and name HD2#) ( resid 38 and name H) 4.5 0.9 0.9 volume=17445209.938 peak=468 ppm1=0.633 ppm2=8.178 assign ( resid 18 and name HD1) ( resid 15 and name HG2#) 4.5 0.9 0.9 volume=18230681.906 peak=963 ppm1=7.236 ppm2=10.702 assign ( resid 30 and name HB#) ( resid 29 and name HD22) 4.7 0.9 0.9 volume=14133148.062 peak=278 ppm1=1.533 ppm2=7.632 assign ( resid 33 and name HB3) ( resid 33 and name H) 3.1 0.6 0.6 volume=170077123.500 peak=601 ppm1=1.795 ppm2=8.894 assign ( resid 27 and name HG1#) ( resid 32 and name HA3) 3.1 0.6 0.6 volume=190410079.500 peak=121 ppm1=0.697 ppm2=4.030 assign ( resid 40 and name HG1#) ( resid 39 and name HA) 4.4 0.9 0.9 volume=20054270.625 peak=428 ppm1=0.936 ppm2=3.451 assign ( resid 20 and name HB2) ( resid 20 and name HD2) 2.6 0.5 0.5 volume=449708240.000 peak=760 ppm1=1.590 ppm2=3.025 assign ( resid 24 and name HA2) ( resid 24 and name H) 3.0 0.6 0.6 volume=228656257.500 peak=99 ppm1=3.530 ppm2=8.167 assign ( resid 44 and name HD1#) ( resid 9 and name HD22) 3.8 0.8 0.8 volume=54106555.875 peak=617 ppm1=0.850 ppm2=8.899 assign ( resid 35 and name HB2) ( resid 34 and name HD#) 4.0 0.8 0.8 volume=35971343.500 peak=529 ppm1=3.218 ppm2=7.318 assign ( resid 42 and name HB2) ( resid 43 and name HD3) 4.3 0.9 0.9 volume=20891221.281 peak=393 ppm1=1.166 ppm2=3.640 assign ( resid 18 and name HD1) ( resid 18 and name HE1) 2.9 0.6 0.6 volume=240267422.000 peak=950 ppm1=7.227 ppm2=10.054 assign ( resid 6 and name HB3) ( resid 13 and name HG2#) 3.2 0.6 0.6 volume=156174706.000 peak=310 ppm1=2.623 ppm2=1.331 assign ( resid 40 and name HG2#) ( resid 35 and name HE#) 4.0 0.8 0.8 volume=35495130.125 peak=555 ppm1=1.004 ppm2=6.726 assign ( resid 2 and name HB2) ( resid 3 and name H) 4.0 0.8 0.8 volume=38421561.000 peak=944 ppm1=1.728 ppm2=8.462 assign ( resid 40 and name HG2#) ( resid 40 and name HA) 2.7 0.5 0.5 volume=442014554.000 peak=412 ppm1=1.001 ppm2=4.415 assign ( resid 43 and name HB2) ( resid 44 and name H) 3.3 0.7 0.7 volume=120632443.500 peak=379 ppm1=1.785 ppm2=8.492 assign ( resid 37 and name HD1#) ( resid 36 and name HB3) 3.8 0.8 0.8 volume=50683914.625 peak=474 ppm1=0.710 ppm2=1.986 assign ( resid 7 and name HA) ( resid 27 and name HB) 4.2 0.8 0.8 volume=27251200.562 peak=905 ppm1=4.360 ppm2=2.217 assign ( resid 16 and name HG2#) ( resid 17 and name H) 4.2 0.8 0.8 volume=27817402.062 peak=820 ppm1=1.235 ppm2=6.994 assign ( resid 18 and name HH2) ( resid 28 and name H) 4.7 0.9 0.9 volume=14940391.281 peak=33 ppm1=6.340 ppm2=9.834 assign ( resid 27 and name HG2#) ( resid 9 and name H) 3.5 0.7 0.7 volume=90414918.250 peak=230 ppm1=1.110 ppm2=9.090 assign ( resid 14 and name HG2#) ( resid 15 and name H) 3.9 0.8 0.8 volume=44104123.625 peak=841 ppm1=1.144 ppm2=7.960 assign ( resid 23 and name HB2) ( resid 23 and name H) 3.2 0.6 0.6 volume=143843522.250 peak=702 ppm1=2.876 ppm2=7.555 assign ( resid 11 and name HA) ( resid 7 and name HB2) 3.6 0.7 0.7 volume=68202841.250 peak=866 ppm1=4.379 ppm2=3.471 assign ( resid 10 and name HB3) ( resid 11 and name H) 4.6 0.9 0.9 volume=16357230.219 peak=172 ppm1=2.436 ppm2=8.024 assign ( resid 39 and name HB2) ( resid 40 and name HG2#) 3.9 0.8 0.8 volume=44160034.625 peak=348 ppm1=2.628 ppm2=0.986 assign ( resid 31 and name HB3) ( resid 27 and name HG2#) 3.7 0.7 0.7 volume=49413071.375 peak=211 ppm1=3.178 ppm2=1.111 assign ( resid 9 and name HB2) ( resid 8 and name H) 4.7 0.9 0.9 volume=14020504.656 peak=322 ppm1=3.482 ppm2=9.468 assign ( resid 29 and name HB2) ( resid 29 and name HD22) 3.5 0.7 0.7 volume=86067678.000 peak=640 ppm1=2.766 ppm2=7.638 assign ( resid 37 and name HD1#) ( resid 38 and name HE1) 4.7 0.9 0.9 volume=13607682.750 peak=438 ppm1=0.712 ppm2=7.900 assign ( resid 23 and name HB3) ( resid 21 and name HD22) 3.9 0.8 0.8 volume=42432365.250 peak=707 ppm1=2.626 ppm2=7.862 assign ( resid 35 and name HD#) ( resid 41 and name HA) 3.9 0.8 0.8 volume=43417790.750 peak=541 ppm1=6.900 ppm2=5.009 assign ( resid 27 and name HG1#) ( resid 18 and name HE3) 4.7 0.9 0.9 volume=14840089.344 peak=150 ppm1=0.697 ppm2=7.300 assign ( resid 3 and name HA) ( resid 3 and name HB#) 2.5 0.5 0.5 volume=505466191.000 peak=984 ppm1=4.291 ppm2=1.372 assign ( resid 21 and name HB2) ( resid 23 and name H) 4.5 0.9 0.9 volume=19034831.188 peak=728 ppm1=3.305 ppm2=7.562 assign ( resid 25 and name HA) ( resid 25 and name HB3) 3.0 0.6 0.6 volume=198790265.000 peak=89 ppm1=4.955 ppm2=2.673 assign ( resid 9 and name HB3) ( resid 10 and name H) 3.5 0.7 0.7 volume=82870745.500 peak=320 ppm1=2.675 ppm2=8.801 assign ( resid 31 and name HA) ( resid 34 and name H) 4.0 0.8 0.8 volume=37732640.688 peak=623 ppm1=4.048 ppm2=7.907 assign ( resid 13 and name HG2#) ( resid 11 and name HA) 4.4 0.9 0.9 volume=22553558.375 peak=269 ppm1=1.328 ppm2=4.337 assign ( resid 6 and name HB2) ( resid 11 and name HA) 3.6 0.7 0.7 volume=73842600.625 peak=300 ppm1=2.514 ppm2=4.369 assign ( resid 20 and name HG2) ( resid 20 and name HA) 3.5 0.7 0.7 volume=82986685.000 peak=748 ppm1=1.563 ppm2=5.311 assign ( resid 42 and name HB2) ( resid 34 and name HD#) 4.2 0.8 0.8 volume=17136159.312 peak=390 ppm1=1.167 ppm2=7.309 assign ( resid 30 and name HA) ( resid 33 and name HB3) 3.4 0.7 0.7 volume=103132981.750 peak=635 ppm1=4.155 ppm2=1.787 assign ( resid 37 and name HB3) ( resid 37 and name HA) 2.9 0.6 0.6 volume=274244496.500 peak=443 ppm1=0.843 ppm2=4.023 assign ( resid 37 and name HB2) ( resid 37 and name H) 3.0 0.6 0.6 volume=225779361.500 peak=452 ppm1=1.273 ppm2=7.563 assign ( resid 14 and name HA) ( resid 14 and name HB) 3.0 0.6 0.6 volume=215751122.500 peak=847 ppm1=4.793 ppm2=3.986 assign ( resid 17 and name HA) ( resid 17 and name H) 3.7 0.7 0.7 volume=57930221.750 peak=789 ppm1=4.327 ppm2=7.013 assign ( resid 18 and name HB2) ( resid 19 and name H) 4.2 0.8 0.8 volume=29080647.250 peak=785 ppm1=3.162 ppm2=9.218 assign ( resid 35 and name HD#) ( resid 36 and name H) 3.9 0.8 0.8 volume=41518292.875 peak=548 ppm1=6.901 ppm2=7.987 assign ( resid 27 and name HG2#) ( resid 8 and name HB#) 2.7 0.5 0.5 volume=366834041.000 peak=298 ppm1=1.111 ppm2=1.433 assign ( resid 27 and name HG1#) ( resid 28 and name H) 4.1 0.8 0.8 volume=34180074.438 peak=155 ppm1=0.696 ppm2=9.845 assign ( resid 11 and name HB3) ( resid 11 and name H) 4.0 0.8 0.8 volume=36814734.125 peak=875 ppm1=2.346 ppm2=8.033 assign ( resid 28 and name HB2) ( resid 18 and name HZ3) 4.4 0.9 0.9 volume=21275276.594 peak=995 ppm1=2.506 ppm2=7.089 assign ( resid 36 and name HG2) ( resid 37 and name H) 4.6 0.9 0.9 volume=17029153.531 peak=498 ppm1=1.576 ppm2=7.569 assign ( resid 43 and name HD2) ( resid 43 and name HB3) 3.8 0.8 0.8 volume=54519568.125 peak=372 ppm1=2.952 ppm2=2.215 assign ( resid 36 and name HA) ( resid 36 and name HG2) 3.1 0.6 0.6 volume=187020647.500 peak=488 ppm1=4.002 ppm2=1.576 assign ( resid 31 and name HB3) ( resid 27 and name HG1#) 3.5 0.7 0.7 volume=50017318.250 peak=213 ppm1=3.175 ppm2=0.703 assign ( resid 25 and name HB3) ( resid 21 and name HD22) 3.4 0.7 0.7 volume=92805561.500 peak=332 ppm1=2.677 ppm2=7.868 assign ( resid 35 and name HE#) ( resid 41 and name H) 3.8 0.8 0.8 volume=50322605.375 peak=22 ppm1=6.708 ppm2=8.470 assign ( resid 36 and name HB3) ( resid 19 and name HD2) 4.1 0.8 0.8 volume=33179985.500 peak=511 ppm1=2.007 ppm2=3.256 assign ( resid 31 and name HB2) ( resid 27 and name HA) 4.6 0.9 0.9 volume=16974469.906 peak=200 ppm1=3.322 ppm2=5.737 assign ( resid 20 and name HA) ( resid 26 and name HA) 3.3 0.7 0.7 volume=53596346.250 peak=74 ppm1=5.312 ppm2=5.007 assign ( resid 28 and name HB2) ( resid 18 and name HH2) 4.4 0.9 0.9 volume=21807256.938 peak=964 ppm1=2.487 ppm2=6.339 assign ( resid 27 and name HG2#) ( resid 28 and name H) 3.9 0.8 0.8 volume=46702068.500 peak=233 ppm1=1.112 ppm2=9.842 assign ( resid 13 and name HG2#) ( resid 6 and name H) 4.4 0.9 0.9 volume=22492830.719 peak=264 ppm1=1.328 ppm2=7.883 assign ( resid 2 and name HB2) ( resid 2 and name HD3) 3.0 0.6 0.6 volume=192925254.000 peak=942 ppm1=1.721 ppm2=3.128 assign ( resid 30 and name HA) ( resid 34 and name H) 4.2 0.8 0.8 volume=27726971.688 peak=633 ppm1=4.152 ppm2=7.912 assign ( resid 29 and name HB3) ( resid 17 and name HB2) 3.3 0.7 0.7 volume=119993779.000 peak=575 ppm1=3.245 ppm2=1.455 assign ( resid 37 and name HD2#) ( resid 37 and name HG) 2.8 0.6 0.6 volume=344993080.000 peak=235 ppm1=0.636 ppm2=1.114 assign ( resid 27 and name HA) ( resid 27 and name H) 3.9 0.8 0.8 volume=40931715.125 peak=3 ppm1=5.742 ppm2=8.504 assign ( resid 18 and name HA) ( resid 18 and name H) 3.5 0.7 0.7 volume=84046124.250 peak=777 ppm1=4.690 ppm2=8.466 assign ( resid 27 and name HA) ( resid 28 and name HB3) 3.8 0.8 0.8 volume=48380425.125 peak=6 ppm1=5.742 ppm2=3.039 assign ( resid 25 and name HB3) ( resid 21 and name HD21) 3.4 0.7 0.7 volume=91807092.500 peak=334 ppm1=2.680 ppm2=7.774 assign ( resid 32 and name HA3) ( resid 33 and name H) 3.8 0.8 0.8 volume=52044318.000 peak=109 ppm1=4.029 ppm2=8.891 assign ( resid 36 and name HG3) ( resid 37 and name H) 4.4 0.9 0.9 volume=22282748.938 peak=499 ppm1=1.460 ppm2=7.565 assign ( resid 34 and name HA) ( resid 34 and name HD#) 3.5 0.7 0.7 volume=90811423.750 peak=559 ppm1=4.108 ppm2=7.317 assign ( resid 40 and name HG1#) ( resid 35 and name HD#) 4.4 0.9 0.9 volume=19161313.656 peak=418 ppm1=0.935 ppm2=6.888 assign ( resid 21 and name HB2) ( resid 21 and name HB3) 2.7 0.5 0.5 volume=409559279.000 peak=997 ppm1=3.303 ppm2=2.750 assign ( resid 26 and name HD2) ( resid 8 and name HB#) 4.0 0.8 0.8 volume=35607676.062 peak=685 ppm1=3.836 ppm2=1.437 assign ( resid 45 and name HG2#) ( resid 44 and name H) 4.6 0.9 0.9 volume=16844431.656 peak=356 ppm1=1.161 ppm2=8.482 assign ( resid 29 and name HB2) ( resid 29 and name HD21) 3.5 0.7 0.7 volume=83966417.750 peak=639 ppm1=2.767 ppm2=6.982 assign ( resid 43 and name HG3) ( resid 44 and name H) 4.0 0.8 0.8 volume=39775865.250 peak=385 ppm1=1.906 ppm2=8.493 assign ( resid 28 and name HB2) ( resid 30 and name H) 4.5 0.9 0.9 volume=19287782.750 peak=993 ppm1=2.493 ppm2=8.262 assign ( resid 41 and name HB2) ( resid 41 and name HA) 2.9 0.6 0.6 volume=71858989.000 peak=404 ppm1=2.669 ppm2=5.007 assign ( resid 26 and name HG2) ( resid 26 and name HG3) 2.4 0.5 0.5 volume=580320960.000 peak=667 ppm1=1.731 ppm2=2.140 assign ( resid 2 and name HG3) ( resid 2 and name HA) 2.6 0.5 0.5 volume=304337052.000 peak=937 ppm1=1.581 ppm2=4.288 assign ( resid 20 and name HD2) ( resid 24 and name H) 4.5 0.9 0.9 volume=18505611.062 peak=757 ppm1=3.015 ppm2=8.164 assign ( resid 2 and name HA) ( resid 2 and name HB2) 2.5 0.5 0.5 volume=567434649.000 peak=946 ppm1=4.280 ppm2=1.724 assign ( resid 36 and name HA) ( resid 35 and name HD#) 3.6 0.7 0.7 volume=39038596.188 peak=482 ppm1=4.004 ppm2=6.901 assign ( resid 25 and name HB3) ( resid 25 and name HB2) 2.6 0.5 0.5 volume=495835950.000 peak=327 ppm1=2.677 ppm2=2.392 assign ( resid 29 and name HA) ( resid 30 and name H) 3.9 0.8 0.8 volume=42293611.000 peak=588 ppm1=4.078 ppm2=8.263 assign ( resid 22 and name HA) ( resid 23 and name H) 3.7 0.7 0.7 volume=61056641.500 peak=713 ppm1=4.052 ppm2=7.554 assign ( resid 7 and name HB2) ( resid 11 and name H) 3.5 0.7 0.7 volume=82208935.000 peak=183 ppm1=3.472 ppm2=8.026 assign ( resid 33 and name HG) ( resid 34 and name H) 4.0 0.8 0.8 volume=36927142.375 peak=610 ppm1=1.687 ppm2=7.923 assign ( resid 28 and name HA) ( resid 12 and name HG2#) 3.9 0.8 0.8 volume=43070594.625 peak=976 ppm1=4.249 ppm2=1.191 assign ( resid 34 and name HD#) ( resid 34 and name H) 3.9 0.8 0.8 volume=46678079.000 peak=60 ppm1=7.320 ppm2=7.913 assign ( resid 29 and name HA) ( resid 29 and name H) 3.3 0.7 0.7 volume=117986896.000 peak=589 ppm1=4.094 ppm2=7.933 assign ( resid 22 and name HB#) ( resid 23 and name HA) 3.9 0.8 0.8 volume=41067773.000 peak=717 ppm1=1.368 ppm2=4.722 assign ( resid 26 and name HA) ( resid 27 and name H) 2.8 0.6 0.6 volume=307487095.500 peak=81 ppm1=5.004 ppm2=8.503 assign ( resid 31 and name HA) ( resid 34 and name HD#) 4.6 0.9 0.9 volume=17114729.406 peak=624 ppm1=4.040 ppm2=7.303 assign ( resid 20 and name HG3) ( resid 24 and name HA2) 4.3 0.9 0.9 volume=25515840.125 peak=753 ppm1=1.477 ppm2=3.520 assign ( resid 33 and name HA) ( resid 36 and name HB3) 2.8 0.6 0.6 volume=328755076.000 peak=593 ppm1=4.103 ppm2=2.008 assign ( resid 37 and name HB2) ( resid 38 and name H) 3.6 0.7 0.7 volume=73206079.000 peak=451 ppm1=1.275 ppm2=8.179 assign ( resid 27 and name HB) ( resid 28 and name H) 3.3 0.7 0.7 volume=115279465.500 peak=652 ppm1=2.251 ppm2=9.837 assign ( resid 18 and name HB3) ( resid 19 and name H) 4.3 0.9 0.9 volume=25642106.625 peak=786 ppm1=3.049 ppm2=9.222 assign ( resid 40 and name HG1#) ( resid 43 and name HG3) 4.2 0.8 0.8 volume=27843151.125 peak=252 ppm1=0.933 ppm2=1.903 assign ( resid 19 and name HD3) ( resid 33 and name HB2) 3.7 0.7 0.7 volume=62316181.500 peak=774 ppm1=2.854 ppm2=1.530 assign ( resid 26 and name HA) ( resid 21 and name H) 4.0 0.8 0.8 volume=39375057.062 peak=82 ppm1=4.999 ppm2=8.855 assign ( resid 10 and name HB2) ( resid 10 and name HB3) 2.6 0.5 0.5 volume=472872375.000 peak=164 ppm1=3.293 ppm2=2.434 assign ( resid 35 and name HA) ( resid 38 and name HB2) 4.2 0.8 0.8 volume=30184015.312 peak=525 ppm1=4.387 ppm2=3.022 assign ( resid 26 and name HD3) ( resid 26 and name HG3) 3.0 0.6 0.6 volume=172460105.500 peak=682 ppm1=3.740 ppm2=2.140 assign ( resid 36 and name HB3) ( resid 37 and name H) 3.1 0.6 0.6 volume=166903484.500 peak=492 ppm1=2.002 ppm2=7.562 assign ( resid 8 and name HB#) ( resid 21 and name H) 4.6 0.9 0.9 volume=16651874.062 peak=284 ppm1=1.433 ppm2=8.832 assign ( resid 39 and name HB3) ( resid 39 and name HD21) 3.5 0.7 0.7 volume=81326789.250 peak=337 ppm1=3.010 ppm2=7.405 assign ( resid 43 and name HG3) ( resid 43 and name HD3) 2.7 0.5 0.5 volume=313221721.000 peak=382 ppm1=1.904 ppm2=3.641 assign ( resid 37 and name HD1#) ( resid 37 and name HB2) 2.9 0.6 0.6 volume=254356821.500 peak=459 ppm1=0.711 ppm2=1.274 assign ( resid 9 and name HB2) ( resid 9 and name H) 3.4 0.7 0.7 volume=106481177.000 peak=316 ppm1=3.488 ppm2=9.088 assign ( resid 18 and name HZ2) ( resid 12 and name HG2#) 4.0 0.8 0.8 volume=36629141.250 peak=955 ppm1=7.071 ppm2=1.180 assign ( resid 44 and name HA) ( resid 45 and name H) 3.6 0.7 0.7 volume=71244140.500 peak=360 ppm1=4.354 ppm2=7.925 assign ( resid 21 and name HB2) ( resid 21 and name H) 3.8 0.8 0.8 volume=54313776.375 peak=722 ppm1=3.304 ppm2=8.834 assign ( resid 14 and name HG2#) ( resid 15 and name HA) 4.1 0.8 0.8 volume=32472750.938 peak=845 ppm1=1.139 ppm2=4.508 assign ( resid 8 and name HB#) ( resid 27 and name HA) 3.8 0.8 0.8 volume=47509185.250 peak=288 ppm1=1.440 ppm2=5.744 assign ( resid 29 and name HB3) ( resid 29 and name HD22) 3.8 0.8 0.8 volume=50635322.375 peak=569 ppm1=3.239 ppm2=7.629 assign ( resid 44 and name HD1#) ( resid 42 and name HB3) 2.6 0.5 0.5 volume=511025195.000 peak=619 ppm1=0.852 ppm2=1.686 assign ( resid 35 and name HE#) ( resid 39 and name HB2) 4.2 0.8 0.8 volume=29275785.938 peak=28 ppm1=6.708 ppm2=2.638 assign ( resid 34 and name HE#) ( resid 38 and name HB3) 3.8 0.8 0.8 volume=47603788.625 peak=581 ppm1=6.579 ppm2=2.556 assign ( resid 18 and name HA) ( resid 18 and name HB2) 3.1 0.6 0.6 volume=64060531.375 peak=779 ppm1=4.696 ppm2=3.148 assign ( resid 6 and name HB2) ( resid 18 and name HZ3) 4.2 0.8 0.8 volume=25053699.250 peak=304 ppm1=2.515 ppm2=7.097 assign ( resid 15 and name HB) ( resid 28 and name HB2) 3.8 0.8 0.8 volume=54274402.125 peak=827 ppm1=3.702 ppm2=2.495 assign ( resid 36 and name HG2) ( resid 36 and name HE3) 3.4 0.7 0.7 volume=109184295.000 peak=502 ppm1=1.574 ppm2=3.009 assign ( resid 6 and name HB3) ( resid 6 and name H) 3.6 0.7 0.7 volume=66882585.000 peak=306 ppm1=2.623 ppm2=7.890 assign ( resid 37 and name HG) ( resid 37 and name HB2) 2.7 0.5 0.5 volume=327804894.000 peak=463 ppm1=1.109 ppm2=1.279 assign ( resid 43 and name HA) ( resid 43 and name HB3) 2.6 0.5 0.5 volume=498050479.000 peak=368 ppm1=4.333 ppm2=2.216 assign ( resid 39 and name HA) ( resid 35 and name HE#) 3.8 0.8 0.8 volume=26217226.062 peak=423 ppm1=3.451 ppm2=6.706 assign ( resid 35 and name HA) ( resid 39 and name HA) 3.9 0.8 0.8 volume=46370867.625 peak=523 ppm1=4.384 ppm2=3.446 assign ( resid 11 and name HB2) ( resid 11 and name H) 4.2 0.8 0.8 volume=29493281.250 peak=874 ppm1=2.477 ppm2=8.032 assign ( resid 8 and name HA) ( resid 27 and name HA) 4.3 0.9 0.9 volume=19508459.312 peak=646 ppm1=4.183 ppm2=5.699 assign ( resid 20 and name HB2) ( resid 21 and name H) 3.7 0.7 0.7 volume=55935171.875 peak=745 ppm1=1.588 ppm2=8.838 assign ( resid 12 and name HG2#) ( resid 18 and name HZ3) 3.4 0.7 0.7 volume=106708609.500 peak=354 ppm1=1.191 ppm2=7.090 assign ( resid 23 and name HB3) ( resid 23 and name HA) 2.9 0.6 0.6 volume=111419840.250 peak=700 ppm1=2.626 ppm2=4.717 assign ( resid 37 and name HD2#) ( resid 38 and name HE1) 4.7 0.9 0.9 volume=15271024.219 peak=467 ppm1=0.637 ppm2=7.881 assign ( resid 34 and name HD#) ( resid 35 and name H) 4.0 0.8 0.8 volume=39611149.625 peak=59 ppm1=7.320 ppm2=8.143 assign ( resid 30 and name HB#) ( resid 29 and name HD21) 4.6 0.9 0.9 volume=16024176.750 peak=277 ppm1=1.532 ppm2=6.977 assign ( resid 5 and name HG2#) ( resid 26 and name HG2) 3.5 0.7 0.7 volume=81263188.250 peak=672 ppm1=-0.108 ppm2=1.745 assign ( resid 32 and name HA3) ( resid 27 and name HG2#) 4.2 0.8 0.8 volume=26974552.750 peak=120 ppm1=4.031 ppm2=1.099 assign ( resid 6 and name HA) ( resid 6 and name H) 3.5 0.7 0.7 volume=86053171.250 peak=910 ppm1=5.096 ppm2=7.888 assign ( resid 7 and name HB3) ( resid 27 and name HA) 3.9 0.8 0.8 volume=40748766.000 peak=181 ppm1=3.043 ppm2=5.740 assign ( resid 10 and name HA) ( resid 10 and name HB2) 2.8 0.6 0.6 volume=320417096.000 peak=879 ppm1=4.926 ppm2=3.290 assign ( resid 18 and name HD1) ( resid 18 and name H) 3.6 0.7 0.7 volume=73372046.250 peak=949 ppm1=7.227 ppm2=8.460 assign ( resid 33 and name HB2) ( resid 33 and name HD2#) 2.4 0.5 0.5 volume=766225834.000 peak=615 ppm1=1.537 ppm2=0.865 assign ( resid 34 and name HD#) ( resid 43 and name HD2) 4.2 0.8 0.8 volume=26805549.312 peak=67 ppm1=7.317 ppm2=2.921 assign ( resid 22 and name HB#) ( resid 35 and name HD#) 4.4 0.9 0.9 volume=21980394.438 peak=719 ppm1=1.369 ppm2=6.886 assign ( resid 27 and name HG1#) ( resid 25 and name HB2) 4.6 0.9 0.9 volume=15433574.375 peak=162 ppm1=0.698 ppm2=2.425 assign ( resid 43 and name HD3) ( resid 43 and name HA) 3.8 0.8 0.8 volume=38255936.625 peak=131 ppm1=3.642 ppm2=4.331 assign ( resid 20 and name HA) ( resid 20 and name H) 3.4 0.7 0.7 volume=103833571.750 peak=76 ppm1=5.312 ppm2=8.472 assign ( resid 21 and name HB3) ( resid 27 and name HG1#) 3.5 0.7 0.7 volume=73129647.750 peak=1001 ppm1=2.750 ppm2=0.700 assign ( resid 20 and name HD2) ( resid 24 and name HA3) 3.7 0.7 0.7 volume=53241243.750 peak=758 ppm1=3.029 ppm2=4.304 assign ( resid 34 and name HD#) ( resid 42 and name HB3) 4.4 0.9 0.9 volume=22280023.750 peak=397 ppm1=7.320 ppm2=1.671 assign ( resid 22 and name HA) ( resid 24 and name H) 3.9 0.8 0.8 volume=42717100.125 peak=714 ppm1=4.053 ppm2=8.168 assign ( resid 18 and name HB2) ( resid 26 and name HB3) 4.2 0.8 0.8 volume=27961783.250 peak=787 ppm1=3.163 ppm2=1.784 assign ( resid 37 and name HA) ( resid 36 and name H) 4.5 0.9 0.9 volume=18747771.469 peak=440 ppm1=4.023 ppm2=7.996 assign ( resid 40 and name HG2#) ( resid 34 and name HD#) 4.5 0.9 0.9 volume=19241419.125 peak=260 ppm1=1.004 ppm2=7.346 assign ( resid 36 and name HA) ( resid 38 and name H) 4.4 0.9 0.9 volume=22599133.000 peak=480 ppm1=4.005 ppm2=8.163 assign ( resid 6 and name HB3) ( resid 6 and name HA) 3.0 0.6 0.6 volume=131200363.000 peak=302 ppm1=2.622 ppm2=5.097 assign ( resid 10 and name HB3) ( resid 10 and name H) 3.7 0.7 0.7 volume=64796168.125 peak=171 ppm1=2.436 ppm2=8.780 assign ( resid 25 and name HA) ( resid 26 and name HD3) 2.8 0.6 0.6 volume=128183075.500 peak=679 ppm1=4.954 ppm2=3.742 assign ( resid 14 and name HG2#) ( resid 14 and name HA) 2.9 0.6 0.6 volume=67385980.250 peak=844 ppm1=1.141 ppm2=4.791 assign ( resid 34 and name HE#) ( resid 43 and name HG3) 4.1 0.8 0.8 volume=33187026.250 peak=384 ppm1=6.578 ppm2=1.903 assign ( resid 27 and name HG1#) ( resid 7 and name HA) 4.3 0.9 0.9 volume=23494098.312 peak=147 ppm1=0.689 ppm2=4.363 assign ( resid 24 and name HA2) ( resid 25 and name H) 3.6 0.7 0.7 volume=66094805.625 peak=101 ppm1=3.532 ppm2=8.044 assign ( resid 15 and name HB) ( resid 28 and name HA) 4.0 0.8 0.8 volume=36578236.750 peak=825 ppm1=3.702 ppm2=4.244 assign ( resid 18 and name HE3) ( resid 18 and name HB3) 3.7 0.7 0.7 volume=57053601.000 peak=41 ppm1=7.292 ppm2=3.063 assign ( resid 26 and name HA) ( resid 26 and name HB3) 2.9 0.6 0.6 volume=243072374.000 peak=84 ppm1=5.002 ppm2=1.761 assign ( resid 35 and name HD#) ( resid 41 and name HB2) 4.2 0.8 0.8 volume=28621262.188 peak=540 ppm1=6.898 ppm2=2.663 assign ( resid 33 and name HB3) ( resid 33 and name HD2#) 2.7 0.5 0.5 volume=418045821.000 peak=607 ppm1=1.795 ppm2=0.857 assign ( resid 22 and name HB#) ( resid 24 and name H) 4.0 0.8 0.8 volume=36073560.688 peak=721 ppm1=1.368 ppm2=8.160 assign ( resid 40 and name HG1#) ( resid 34 and name HD#) 3.7 0.7 0.7 volume=57196430.000 peak=245 ppm1=0.934 ppm2=7.318 assign ( resid 12 and name HG2#) ( resid 7 and name HB2) 3.1 0.6 0.6 volume=133340129.500 peak=194 ppm1=1.192 ppm2=3.472 assign ( resid 32 and name HA3) ( resid 36 and name H) 4.5 0.9 0.9 volume=18859169.875 peak=114 ppm1=4.019 ppm2=7.982 assign ( resid 33 and name HB3) ( resid 33 and name HB2) 2.4 0.5 0.5 volume=766059804.000 peak=604 ppm1=1.794 ppm2=1.526 assign ( resid 12 and name HG2#) ( resid 7 and name H) 3.6 0.7 0.7 volume=75017563.250 peak=838 ppm1=1.192 ppm2=8.915 assign ( resid 26 and name HD3) ( resid 25 and name H) 4.5 0.9 0.9 volume=19370243.000 peak=689 ppm1=3.737 ppm2=8.046 assign ( resid 33 and name HD2#) ( resid 33 and name HG) 2.5 0.5 0.5 volume=423363631.000 peak=616 ppm1=0.863 ppm2=1.700 assign ( resid 34 and name HB2) ( resid 34 and name H) 2.9 0.6 0.6 volume=272731894.500 peak=570 ppm1=3.253 ppm2=7.914 assign ( resid 42 and name HA) ( resid 43 and name HG3) 3.8 0.8 0.8 volume=49093214.250 peak=389 ppm1=3.159 ppm2=1.907 assign ( resid 23 and name HA) ( resid 23 and name H) 3.1 0.6 0.6 volume=167984557.500 peak=695 ppm1=4.718 ppm2=7.559 assign ( resid 20 and name HB3) ( resid 24 and name HA2) 3.9 0.8 0.8 volume=41178334.812 peak=741 ppm1=1.660 ppm2=3.542 assign ( resid 35 and name HD#) ( resid 35 and name H) 3.9 0.8 0.8 volume=40780488.500 peak=547 ppm1=6.899 ppm2=8.145 assign ( resid 39 and name HB3) ( resid 39 and name HD22) 4.0 0.8 0.8 volume=40414648.750 peak=342 ppm1=3.011 ppm2=6.759 assign ( resid 36 and name HG3) ( resid 36 and name HE3) 3.3 0.7 0.7 volume=123092947.750 peak=503 ppm1=1.460 ppm2=3.010 assign ( resid 27 and name HG1#) ( resid 32 and name H) 3.4 0.7 0.7 volume=107032238.000 peak=154 ppm1=0.697 ppm2=9.443 assign ( resid 34 and name HD#) ( resid 42 and name H) 4.7 0.9 0.9 volume=14418740.781 peak=58 ppm1=7.317 ppm2=9.236 assign ( resid 21 and name HB3) ( resid 21 and name HA) 2.9 0.6 0.6 volume=278275358.000 peak=734 ppm1=2.751 ppm2=4.713 assign ( resid 27 and name HB) ( resid 27 and name HA) 3.1 0.6 0.6 volume=183561060.000 peak=7 ppm1=2.250 ppm2=5.741 assign ( resid 39 and name HB2) ( resid 39 and name HA) 3.0 0.6 0.6 volume=160135178.000 peak=427 ppm1=2.627 ppm2=3.447 assign ( resid 36 and name HA) ( resid 35 and name HB2) 4.0 0.8 0.8 volume=36360175.188 peak=487 ppm1=4.005 ppm2=3.221 assign ( resid 25 and name HB3) ( resid 25 and name H) 3.3 0.7 0.7 volume=109789480.000 peak=331 ppm1=2.677 ppm2=8.042 assign ( resid 18 and name HB2) ( resid 18 and name H) 3.4 0.7 0.7 volume=108153127.000 peak=783 ppm1=3.160 ppm2=8.460 assign ( resid 35 and name HB2) ( resid 35 and name HE#) 3.4 0.7 0.7 volume=63857898.250 peak=528 ppm1=3.218 ppm2=6.711 assign ( resid 5 and name HA) ( resid 5 and name HB) 3.6 0.7 0.7 volume=73413903.250 peak=924 ppm1=3.794 ppm2=3.297 assign ( resid 20 and name HG2) ( resid 20 and name H) 3.5 0.7 0.7 volume=79225457.250 peak=746 ppm1=1.567 ppm2=8.461 assign ( resid 31 and name HB3) ( resid 28 and name H) 4.0 0.8 0.8 volume=40544065.188 peak=199 ppm1=3.179 ppm2=9.835 assign ( resid 37 and name HD1#) ( resid 33 and name HA) 3.9 0.8 0.8 volume=46757042.562 peak=473 ppm1=0.710 ppm2=4.106 assign ( resid 40 and name HB) ( resid 35 and name HE#) 4.4 0.9 0.9 volume=21404694.438 peak=554 ppm1=2.212 ppm2=6.708 assign ( resid 40 and name HB) ( resid 40 and name HA) 2.7 0.5 0.5 volume=406501063.000 peak=411 ppm1=2.210 ppm2=4.416 assign ( resid 11 and name HA) ( resid 12 and name H) 3.9 0.8 0.8 volume=47242252.250 peak=864 ppm1=4.375 ppm2=8.577 assign ( resid 27 and name HG2#) ( resid 27 and name H) 3.9 0.8 0.8 volume=44992074.125 peak=232 ppm1=1.110 ppm2=8.503 assign ( resid 30 and name HA) ( resid 30 and name H) 3.1 0.6 0.6 volume=188395988.000 peak=632 ppm1=4.154 ppm2=8.271 assign ( resid 12 and name HG2#) ( resid 18 and name HH2) 3.9 0.8 0.8 volume=46356878.625 peak=819 ppm1=1.192 ppm2=6.335 assign ( resid 27 and name HA) ( resid 8 and name H) 3.3 0.7 0.7 volume=119300392.750 peak=2 ppm1=5.743 ppm2=9.473 assign ( resid 35 and name HA) ( resid 35 and name HB2) 2.8 0.6 0.6 volume=196716698.500 peak=533 ppm1=4.384 ppm2=3.218 assign ( resid 36 and name HD3) ( resid 36 and name HE3) 2.5 0.5 0.5 volume=598731847.000 peak=515 ppm1=1.678 ppm2=2.997 assign ( resid 26 and name HD3) ( resid 8 and name HB#) 3.7 0.7 0.7 volume=57198570.875 peak=292 ppm1=3.739 ppm2=1.439 assign ( resid 34 and name HA) ( resid 37 and name H) 4.0 0.8 0.8 volume=40437153.688 peak=558 ppm1=4.107 ppm2=7.569 assign ( resid 9 and name HB3) ( resid 8 and name H) 4.5 0.9 0.9 volume=17783914.062 peak=321 ppm1=2.677 ppm2=9.464 assign ( resid 26 and name HD3) ( resid 26 and name HG2) 3.1 0.6 0.6 volume=174192672.000 peak=683 ppm1=3.739 ppm2=1.737 assign ( resid 26 and name HA) ( resid 26 and name HD3) 4.0 0.8 0.8 volume=35753967.625 peak=83 ppm1=5.010 ppm2=3.779 assign ( resid 37 and name HD2#) ( resid 38 and name HD2) 4.5 0.9 0.9 volume=17440638.125 peak=238 ppm1=0.636 ppm2=5.492 assign ( resid 34 and name HE#) ( resid 35 and name HA) 4.3 0.9 0.9 volume=25804441.375 peak=579 ppm1=6.579 ppm2=4.377 assign ( resid 6 and name HB3) ( resid 7 and name H) 3.6 0.7 0.7 volume=69554345.500 peak=309 ppm1=2.621 ppm2=8.916 assign ( resid 38 and name HD2) ( resid 37 and name HB3) 4.2 0.8 0.8 volume=24280862.125 peak=437 ppm1=5.496 ppm2=0.843 assign ( resid 40 and name HA) ( resid 39 and name HB2) 3.8 0.8 0.8 volume=48655007.750 peak=410 ppm1=4.418 ppm2=2.635 assign ( resid 18 and name HB2) ( resid 26 and name HB2) 4.1 0.8 0.8 volume=31488193.375 peak=788 ppm1=3.152 ppm2=1.602 assign ( resid 41 and name HB2) ( resid 42 and name H) 4.0 0.8 0.8 volume=39386332.562 peak=403 ppm1=2.670 ppm2=9.247 assign ( resid 37 and name HD1#) ( resid 37 and name HG) 2.7 0.5 0.5 volume=376706122.000 peak=462 ppm1=0.711 ppm2=1.108 assign ( resid 40 and name HG1#) ( resid 40 and name H) 3.1 0.6 0.6 volume=161713921.500 peak=244 ppm1=0.934 ppm2=7.040 assign ( resid 25 and name HA) ( resid 25 and name H) 3.2 0.6 0.6 volume=144495054.250 peak=88 ppm1=4.950 ppm2=8.050 assign ( resid 32 and name HA3) ( resid 35 and name H) 4.6 0.9 0.9 volume=16026373.906 peak=113 ppm1=4.019 ppm2=8.137 assign ( resid 28 and name HA) ( resid 18 and name HH2) 4.4 0.9 0.9 volume=20381361.062 peak=965 ppm1=4.256 ppm2=6.333 assign ( resid 13 and name HG2#) ( resid 12 and name HA) 3.6 0.7 0.7 volume=47086387.062 peak=268 ppm1=1.330 ppm2=4.600 assign ( resid 27 and name HG2#) ( resid 26 and name HA) 4.3 0.9 0.9 volume=24425225.969 peak=224 ppm1=1.111 ppm2=4.986 assign ( resid 18 and name HZ3) ( resid 11 and name HA) 4.2 0.8 0.8 volume=28923267.250 peak=49 ppm1=7.100 ppm2=4.372 assign ( resid 29 and name HA) ( resid 32 and name H) 3.9 0.8 0.8 volume=42385399.000 peak=587 ppm1=4.085 ppm2=9.426 assign ( resid 9 and name HA) ( resid 9 and name H) 3.4 0.7 0.7 volume=98106808.000 peak=884 ppm1=5.001 ppm2=9.094 assign ( resid 23 and name HB3) ( resid 22 and name HB#) 4.1 0.8 0.8 volume=31875996.500 peak=711 ppm1=2.627 ppm2=1.367 assign ( resid 40 and name HA) ( resid 41 and name HD21) 3.6 0.7 0.7 volume=66503320.250 peak=408 ppm1=4.420 ppm2=6.913 assign ( resid 40 and name HG1#) ( resid 40 and name HA) 3.1 0.6 0.6 volume=172739489.500 peak=247 ppm1=0.934 ppm2=4.410 assign ( resid 18 and name HZ2) ( resid 7 and name H) 4.5 0.9 0.9 volume=18050096.750 peak=57 ppm1=7.071 ppm2=8.926 assign ( resid 35 and name HA) ( resid 35 and name H) 3.2 0.6 0.6 volume=148225650.000 peak=519 ppm1=4.385 ppm2=8.153 assign ( resid 30 and name HB#) ( resid 33 and name HB3) 4.1 0.8 0.8 volume=30870442.531 peak=275 ppm1=1.532 ppm2=1.811 assign ( resid 7 and name HB2) ( resid 12 and name HB) 4.7 0.9 0.9 volume=14332479.688 peak=178 ppm1=3.465 ppm2=4.603 assign ( resid 43 and name HB2) ( resid 43 and name HB3) 2.3 0.5 0.5 volume=1041681532.000 peak=370 ppm1=1.789 ppm2=2.214 assign ( resid 7 and name HA) ( resid 28 and name H) 3.9 0.8 0.8 volume=45349099.625 peak=898 ppm1=4.367 ppm2=9.835 assign ( resid 34 and name HA) ( resid 33 and name HB3) 4.5 0.9 0.9 volume=18493029.781 peak=565 ppm1=4.108 ppm2=1.784 assign ( resid 37 and name HD2#) ( resid 37 and name HB2) 3.2 0.6 0.6 volume=147938733.500 peak=234 ppm1=0.637 ppm2=1.277 assign ( resid 7 and name HB3) ( resid 6 and name HA) 3.8 0.8 0.8 volume=23655065.250 peak=180 ppm1=3.046 ppm2=5.097 assign ( resid 28 and name HA) ( resid 28 and name H) 3.8 0.8 0.8 volume=52533616.375 peak=970 ppm1=4.253 ppm2=9.835 assign ( resid 27 and name HB) ( resid 32 and name HA3) 4.1 0.8 0.8 volume=30627625.375 peak=650 ppm1=2.251 ppm2=4.043 assign ( resid 36 and name HB3) ( resid 36 and name HG2) 3.0 0.6 0.6 volume=234337159.500 peak=510 ppm1=2.003 ppm2=1.560 assign ( resid 34 and name HD#) ( resid 37 and name HD1#) 3.9 0.8 0.8 volume=41978238.750 peak=73 ppm1=7.317 ppm2=0.703 assign ( resid 9 and name HA) ( resid 9 and name HB2) 3.2 0.6 0.6 volume=51564991.125 peak=314 ppm1=4.999 ppm2=3.493 assign ( resid 20 and name HB3) ( resid 20 and name HD2) 3.3 0.7 0.7 volume=126874125.500 peak=738 ppm1=1.659 ppm2=3.027 assign ( resid 26 and name HB2) ( resid 27 and name H) 4.0 0.8 0.8 volume=38144986.125 peak=659 ppm1=1.607 ppm2=8.498 assign ( resid 17 and name HG) ( resid 29 and name HA) 4.3 0.9 0.9 volume=25266494.312 peak=799 ppm1=1.325 ppm2=4.102 assign ( resid 12 and name HG2#) ( resid 12 and name H) 3.0 0.6 0.6 volume=220187257.500 peak=839 ppm1=1.191 ppm2=8.576 assign ( resid 8 and name HB#) ( resid 9 and name H) 3.4 0.7 0.7 volume=103438838.500 peak=283 ppm1=1.440 ppm2=9.089 assign ( resid 39 and name HB2) ( resid 39 and name H) 3.6 0.7 0.7 volume=65541559.125 peak=336 ppm1=2.626 ppm2=8.901 assign ( resid 34 and name HE#) ( resid 43 and name HD2) 3.6 0.7 0.7 volume=66635344.125 peak=19 ppm1=6.577 ppm2=2.964 assign ( resid 7 and name HA) ( resid 18 and name HH2) 3.5 0.7 0.7 volume=90628418.000 peak=900 ppm1=4.362 ppm2=6.337 assign ( resid 18 and name HZ2) ( resid 18 and name HH2) 3.7 0.7 0.7 volume=62442756.875 peak=32 ppm1=7.072 ppm2=6.333 assign ( resid 31 and name HB3) ( resid 9 and name HB3) 4.3 0.9 0.9 volume=25417162.500 peak=887 ppm1=3.184 ppm2=2.666 assign ( resid 20 and name HB3) ( resid 20 and name HA) 3.4 0.7 0.7 volume=93433924.250 peak=743 ppm1=1.659 ppm2=5.313 assign ( resid 32 and name HA3) ( resid 32 and name HA2) 2.6 0.5 0.5 volume=469485753.000 peak=107 ppm1=4.025 ppm2=3.566 assign ( resid 20 and name HG2) ( resid 21 and name H) 4.0 0.8 0.8 volume=35286508.500 peak=747 ppm1=1.566 ppm2=8.843 assign ( resid 18 and name HZ2) ( resid 13 and name HG2#) 4.3 0.9 0.9 volume=24444321.000 peak=954 ppm1=7.073 ppm2=1.337 assign ( resid 44 and name HA) ( resid 44 and name H) 3.0 0.6 0.6 volume=217458067.500 peak=359 ppm1=4.357 ppm2=8.488 assign ( resid 39 and name HB2) ( resid 39 and name HB3) 2.2 0.4 0.4 volume=1526049876.000 peak=346 ppm1=2.627 ppm2=3.010 assign ( resid 40 and name HG2#) ( resid 40 and name HB) 2.4 0.5 0.5 volume=770701876.000 peak=417 ppm1=1.001 ppm2=2.210 assign ( resid 10 and name HB2) ( resid 9 and name HD21) 4.7 0.9 0.9 volume=14079571.656 peak=170 ppm1=3.299 ppm2=7.740 assign ( resid 31 and name HB2) ( resid 30 and name HB#) 4.4 0.9 0.9 volume=20958828.250 peak=209 ppm1=3.315 ppm2=1.528 assign ( resid 19 and name HA) ( resid 19 and name H) 4.1 0.8 0.8 volume=33401331.125 peak=763 ppm1=4.679 ppm2=9.226 assign ( resid 13 and name HG2#) ( resid 7 and name H) 4.2 0.8 0.8 volume=29840899.000 peak=262 ppm1=1.328 ppm2=8.920 assign ( resid 23 and name HB2) ( resid 23 and name HD21) 3.2 0.6 0.6 volume=138651014.750 peak=705 ppm1=2.877 ppm2=8.033 assign ( resid 18 and name HE3) ( resid 18 and name HB2) 3.7 0.7 0.7 volume=63941426.875 peak=40 ppm1=7.294 ppm2=3.161 assign ( resid 28 and name HA) ( resid 29 and name H) 3.5 0.7 0.7 volume=85804301.000 peak=971 ppm1=4.249 ppm2=7.920 assign ( resid 15 and name HB) ( resid 15 and name H) 4.3 0.9 0.9 volume=25872566.062 peak=826 ppm1=3.700 ppm2=7.933 assign ( resid 28 and name HB2) ( resid 28 and name HA) 3.3 0.7 0.7 volume=120318412.000 peak=975 ppm1=2.492 ppm2=4.250 assign ( resid 34 and name HB2) ( resid 35 and name H) 3.4 0.7 0.7 volume=101496498.250 peak=571 ppm1=3.255 ppm2=8.138 assign ( resid 22 and name HB#) ( resid 22 and name HA) 2.3 0.5 0.5 volume=917721696.000 peak=716 ppm1=1.364 ppm2=4.053 assign ( resid 34 and name HA) ( resid 33 and name HG) 4.6 0.9 0.9 volume=16078440.188 peak=564 ppm1=4.112 ppm2=1.669 assign ( resid 39 and name HA) ( resid 40 and name H) 3.6 0.7 0.7 volume=71146566.875 peak=422 ppm1=3.447 ppm2=7.038 assign ( resid 25 and name HB2) ( resid 8 and name HB#) 3.0 0.6 0.6 volume=176620811.500 peak=325 ppm1=2.394 ppm2=1.437 assign ( resid 18 and name HZ3) ( resid 18 and name HH2) 3.4 0.7 0.7 volume=94910275.000 peak=46 ppm1=7.101 ppm2=6.332 assign ( resid 11 and name HB3) ( resid 11 and name HA) 3.3 0.7 0.7 volume=126844196.250 peak=873 ppm1=2.348 ppm2=4.372 assign ( resid 4 and name HA2) ( resid 5 and name H) 3.5 0.7 0.7 volume=79060026.000 peak=930 ppm1=3.894 ppm2=7.859 assign ( resid 37 and name HG) ( resid 38 and name H) 4.5 0.9 0.9 volume=19679511.062 peak=466 ppm1=1.102 ppm2=8.178 assign ( resid 27 and name HG1#) ( resid 21 and name H) 3.6 0.7 0.7 volume=75732350.000 peak=152 ppm1=0.697 ppm2=8.843 assign ( resid 5 and name HG2#) ( resid 5 and name HA) 3.0 0.6 0.6 volume=198295547.000 peak=923 ppm1=-0.108 ppm2=3.796 assign ( resid 32 and name HA2) ( resid 36 and name HD3) 4.3 0.9 0.9 volume=25869296.688 peak=118 ppm1=3.567 ppm2=1.671 assign ( resid 29 and name HA) ( resid 29 and name HB2) 3.5 0.7 0.7 volume=87416724.500 peak=592 ppm1=4.079 ppm2=2.764 assign ( resid 38 and name HD2) ( resid 37 and name HB2) 4.0 0.8 0.8 volume=36164122.500 peak=449 ppm1=5.489 ppm2=1.267 assign ( resid 42 and name HB2) ( resid 9 and name HD21) 4.4 0.9 0.9 volume=20704273.000 peak=391 ppm1=1.166 ppm2=7.766 assign ( resid 45 and name HG2#) ( resid 45 and name HB) 2.5 0.5 0.5 volume=615946081.000 peak=352 ppm1=1.161 ppm2=4.189 assign ( resid 27 and name HG1#) ( resid 19 and name HB3) 3.1 0.6 0.6 volume=165125094.500 peak=160 ppm1=0.698 ppm2=1.392 assign ( resid 38 and name HA) ( resid 38 and name HB2) 2.2 0.4 0.4 volume=1316049814.000 peak=432 ppm1=4.571 ppm2=3.002 assign ( resid 36 and name HA) ( resid 36 and name HG3) 3.3 0.7 0.7 volume=114065993.250 peak=491 ppm1=4.003 ppm2=1.473 assign ( resid 33 and name HD2#) ( resid 33 and name H) 3.8 0.8 0.8 volume=52121590.250 peak=614 ppm1=0.861 ppm2=8.894 assign ( resid 24 and name HA3) ( resid 25 and name H) 3.6 0.7 0.7 volume=68284308.875 peak=102 ppm1=4.302 ppm2=8.044 assign ( resid 29 and name HB3) ( resid 30 and name H) 3.7 0.7 0.7 volume=61744419.250 peak=572 ppm1=3.242 ppm2=8.269 assign ( resid 31 and name HA) ( resid 33 and name H) 4.6 0.9 0.9 volume=17315529.781 peak=622 ppm1=4.049 ppm2=8.900 assign ( resid 37 and name HB3) ( resid 37 and name HB2) 2.4 0.5 0.5 volume=747788988.000 peak=458 ppm1=0.844 ppm2=1.273 assign ( resid 42 and name HB3) ( resid 43 and name HD3) 4.5 0.9 0.9 volume=17465483.625 peak=396 ppm1=1.672 ppm2=3.678 assign ( resid 17 and name HD2#) ( resid 17 and name HG) 2.7 0.5 0.5 volume=341644459.000 peak=802 ppm1=0.771 ppm2=1.335 assign ( resid 40 and name HG2#) ( resid 34 and name HE#) 3.6 0.7 0.7 volume=72019491.125 peak=258 ppm1=1.000 ppm2=6.579 assign ( resid 36 and name HA) ( resid 36 and name H) 3.0 0.6 0.6 volume=199475110.000 peak=479 ppm1=4.003 ppm2=7.991 assign ( resid 44 and name HD1#) ( resid 44 and name HG) 2.6 0.5 0.5 volume=509966342.000 peak=620 ppm1=0.843 ppm2=1.541 assign ( resid 37 and name HA) ( resid 36 and name HB3) 3.8 0.8 0.8 volume=53524401.125 peak=442 ppm1=4.021 ppm2=2.012 assign ( resid 2 and name HB3) ( resid 2 and name H) 4.3 0.9 0.9 volume=25143122.562 peak=945 ppm1=1.794 ppm2=8.358 assign ( resid 15 and name HA) ( resid 15 and name H) 3.7 0.7 0.7 volume=56745578.750 peak=821 ppm1=4.484 ppm2=7.962 assign ( resid 26 and name HB3) ( resid 26 and name HD2) 4.1 0.8 0.8 volume=34265962.375 peak=662 ppm1=1.778 ppm2=3.840 assign ( resid 17 and name HD2#) ( resid 17 and name HB2) 2.6 0.5 0.5 volume=489458617.000 peak=801 ppm1=0.769 ppm2=1.439 assign ( resid 43 and name HG3) ( resid 43 and name HA) 3.2 0.6 0.6 volume=147813406.500 peak=383 ppm1=1.906 ppm2=4.333 assign ( resid 36 and name HG3) ( resid 36 and name H) 4.0 0.8 0.8 volume=37629070.625 peak=497 ppm1=1.460 ppm2=7.991 assign ( resid 39 and name HB2) ( resid 39 and name HD22) 3.9 0.8 0.8 volume=46134399.250 peak=341 ppm1=2.627 ppm2=6.773 assign ( resid 11 and name HA) ( resid 11 and name HG3) 2.8 0.6 0.6 volume=302920069.000 peak=869 ppm1=4.374 ppm2=2.284 assign ( resid 27 and name HG2#) ( resid 21 and name HD21) 3.4 0.7 0.7 volume=98541688.750 peak=228 ppm1=1.112 ppm2=7.763 assign ( resid 7 and name HB3) ( resid 8 and name H) 4.3 0.9 0.9 volume=23352547.312 peak=191 ppm1=3.048 ppm2=9.466 assign ( resid 35 and name HD#) ( resid 39 and name HB3) 4.4 0.9 0.9 volume=21443786.375 peak=537 ppm1=6.902 ppm2=3.026 assign ( resid 20 and name HB2) ( resid 20 and name HA) 2.8 0.6 0.6 volume=94134620.500 peak=744 ppm1=1.591 ppm2=5.314 assign ( resid 6 and name HB3) ( resid 6 and name HB2) 2.2 0.4 0.4 volume=1496274168.000 peak=916 ppm1=2.622 ppm2=2.529 assign ( resid 7 and name HB3) ( resid 28 and name H) 3.5 0.7 0.7 volume=78205912.625 peak=192 ppm1=3.043 ppm2=9.837 assign ( resid 6 and name HB3) ( resid 18 and name HZ3) 4.5 0.9 0.9 volume=17582047.812 peak=305 ppm1=2.622 ppm2=7.093 assign ( resid 36 and name HD2) ( resid 36 and name HB3) 3.2 0.6 0.6 volume=146876301.500 peak=516 ppm1=1.730 ppm2=2.003 assign ( resid 43 and name HA) ( resid 43 and name HD2) 4.0 0.8 0.8 volume=35409199.875 peak=367 ppm1=4.338 ppm2=2.931 assign ( resid 8 and name HA) ( resid 9 and name H) 3.7 0.7 0.7 volume=57694959.500 peak=892 ppm1=4.177 ppm2=9.090 assign ( resid 36 and name HA) ( resid 35 and name HA) 3.9 0.8 0.8 volume=44133240.250 peak=522 ppm1=4.006 ppm2=4.415 assign ( resid 18 and name HZ3) ( resid 7 and name H) 3.7 0.7 0.7 volume=59100251.375 peak=47 ppm1=7.100 ppm2=8.917 assign ( resid 37 and name HA) ( resid 37 and name H) 3.0 0.6 0.6 volume=192838032.500 peak=441 ppm1=4.021 ppm2=7.562 assign ( resid 7 and name HA) ( resid 18 and name HE3) 4.3 0.9 0.9 volume=23755760.125 peak=899 ppm1=4.371 ppm2=7.287 assign ( resid 35 and name HD#) ( resid 41 and name H) 4.1 0.8 0.8 volume=30521332.812 peak=546 ppm1=6.897 ppm2=8.470 assign ( resid 28 and name HA) ( resid 18 and name HA) 4.2 0.8 0.8 volume=27986124.938 peak=972 ppm1=4.254 ppm2=4.694 assign ( resid 27 and name HG1#) ( resid 19 and name H) 4.4 0.9 0.9 volume=22526847.625 peak=153 ppm1=0.700 ppm2=9.225 assign ( resid 13 and name HG2#) ( resid 4 and name HA2) 4.2 0.8 0.8 volume=27759345.938 peak=270 ppm1=1.331 ppm2=3.875 assign ( resid 27 and name HG2#) ( resid 31 and name HA) 3.5 0.7 0.7 volume=79855970.500 peak=628 ppm1=1.111 ppm2=4.047 assign ( resid 36 and name HA) ( resid 36 and name HE3) 4.3 0.9 0.9 volume=25517819.719 peak=486 ppm1=4.004 ppm2=3.010 assign ( resid 25 and name HB2) ( resid 21 and name HD22) 3.3 0.7 0.7 volume=115745740.500 peak=330 ppm1=2.392 ppm2=7.876 assign ( resid 10 and name HB3) ( resid 10 and name HA) 2.9 0.6 0.6 volume=247207755.000 peak=878 ppm1=2.433 ppm2=4.926 assign ( resid 17 and name HG) ( resid 17 and name HD1#) 2.7 0.5 0.5 volume=384703862.000 peak=810 ppm1=1.329 ppm2=0.919 assign ( resid 36 and name HA) ( resid 39 and name H) 4.7 0.9 0.9 volume=15194745.281 peak=481 ppm1=4.005 ppm2=8.896 assign ( resid 28 and name HB3) ( resid 15 and name HB) 3.5 0.7 0.7 volume=68945307.125 peak=989 ppm1=3.032 ppm2=3.709 assign ( resid 14 and name HB) ( resid 14 and name H) 3.4 0.7 0.7 volume=92566095.000 peak=852 ppm1=3.984 ppm2=8.325 assign ( resid 31 and name HB2) ( resid 28 and name H) 4.0 0.8 0.8 volume=37099425.875 peak=198 ppm1=3.324 ppm2=9.841 assign ( resid 37 and name HD1#) ( resid 38 and name HD2) 4.5 0.9 0.9 volume=19234337.750 peak=472 ppm1=0.709 ppm2=5.483 assign ( resid 35 and name HE#) ( resid 40 and name H) 3.9 0.8 0.8 volume=47100495.375 peak=553 ppm1=6.708 ppm2=7.060 assign ( resid 11 and name HG3) ( resid 11 and name HE21) 3.6 0.7 0.7 volume=73047417.625 peak=876 ppm1=2.292 ppm2=7.546 assign ( resid 9 and name HA) ( resid 9 and name HB3) 2.9 0.6 0.6 volume=127032829.500 peak=315 ppm1=5.001 ppm2=2.671 assign ( resid 26 and name HD2) ( resid 25 and name HA) 2.7 0.5 0.5 volume=137843525.000 peak=678 ppm1=3.835 ppm2=4.953 assign ( resid 30 and name HA) ( resid 33 and name H) 3.9 0.8 0.8 volume=41289846.625 peak=631 ppm1=4.154 ppm2=8.899 assign ( resid 8 and name HB#) ( resid 8 and name H) 2.8 0.6 0.6 volume=353889014.000 peak=282 ppm1=1.438 ppm2=9.478 assign ( resid 18 and name HE3) ( resid 18 and name HH2) 3.7 0.7 0.7 volume=28117101.062 peak=31 ppm1=7.293 ppm2=6.334 assign ( resid 35 and name HB2) ( resid 36 and name H) 3.2 0.6 0.6 volume=135019665.000 peak=532 ppm1=3.218 ppm2=7.984 assign ( resid 26 and name HB2) ( resid 26 and name HA) 3.1 0.6 0.6 volume=63476760.875 peak=656 ppm1=1.603 ppm2=4.999 assign ( resid 36 and name HD2) ( resid 36 and name HE3) 3.0 0.6 0.6 volume=200873866.500 peak=514 ppm1=1.734 ppm2=3.013 assign ( resid 21 and name HB3) ( resid 21 and name HD21) 3.3 0.7 0.7 volume=131050503.500 peak=724 ppm1=2.751 ppm2=7.765 assign ( resid 35 and name HA) ( resid 39 and name H) 3.7 0.7 0.7 volume=62442705.625 peak=521 ppm1=4.382 ppm2=8.899 assign ( resid 39 and name HB3) ( resid 40 and name HG2#) 3.8 0.8 0.8 volume=51010263.000 peak=347 ppm1=3.010 ppm2=0.983 assign ( resid 12 and name HG2#) ( resid 11 and name H) 4.0 0.8 0.8 volume=36839398.375 peak=836 ppm1=1.189 ppm2=8.008 assign ( resid 35 and name HA) ( resid 38 and name HB3) 4.3 0.9 0.9 volume=25904025.688 peak=526 ppm1=4.385 ppm2=2.569 assign ( resid 43 and name HD2) ( resid 40 and name HG1#) 4.4 0.9 0.9 volume=21951189.656 peak=142 ppm1=2.950 ppm2=0.945 assign ( resid 34 and name HD#) ( resid 40 and name H) 4.6 0.9 0.9 volume=17057540.812 peak=578 ppm1=7.323 ppm2=7.035 assign ( resid 34 and name HB2) ( resid 33 and name H) 4.3 0.9 0.9 volume=24949539.500 peak=573 ppm1=3.256 ppm2=8.901 assign ( resid 38 and name HD2) ( resid 38 and name H) 4.3 0.9 0.9 volume=24437193.750 peak=435 ppm1=5.493 ppm2=8.167 assign ( resid 42 and name HB2) ( resid 9 and name HD22) 4.6 0.9 0.9 volume=15426773.594 peak=392 ppm1=1.166 ppm2=8.899 assign ( resid 8 and name HB#) ( resid 9 and name HA) 3.7 0.7 0.7 volume=32608620.188 peak=289 ppm1=1.433 ppm2=4.982 assign ( resid 41 and name HB2) ( resid 41 and name H) 3.0 0.6 0.6 volume=196363075.500 peak=402 ppm1=2.670 ppm2=8.475 assign ( resid 16 and name HA) ( resid 17 and name HA) 4.3 0.9 0.9 volume=24937120.781 peak=813 ppm1=4.129 ppm2=4.323 assign ( resid 15 and name HA) ( resid 12 and name HG2#) 3.6 0.7 0.7 volume=74456008.250 peak=823 ppm1=4.487 ppm2=1.171 assign ( resid 40 and name HG1#) ( resid 39 and name H) 4.6 0.9 0.9 volume=16779268.812 peak=240 ppm1=0.935 ppm2=8.886 assign ( resid 25 and name HB2) ( resid 21 and name H) 4.6 0.9 0.9 volume=15802874.562 peak=694 ppm1=2.394 ppm2=8.817 assign ( resid 7 and name HB3) ( resid 18 and name HH2) 3.6 0.7 0.7 volume=75022667.500 peak=193 ppm1=3.045 ppm2=6.330 assign ( resid 32 and name HA2) ( resid 32 and name H) 3.2 0.6 0.6 volume=153369756.000 peak=112 ppm1=3.567 ppm2=9.442 assign ( resid 26 and name HB2) ( resid 26 and name HB3) 2.5 0.5 0.5 volume=635876986.000 peak=664 ppm1=1.606 ppm2=1.764 assign ( resid 26 and name HB2) ( resid 26 and name HD2) 3.8 0.8 0.8 volume=51396745.750 peak=688 ppm1=1.606 ppm2=3.846 assign ( resid 42 and name HA) ( resid 43 and name HD2) 3.1 0.6 0.6 volume=124695044.750 peak=388 ppm1=3.157 ppm2=2.951 assign ( resid 33 and name HA) ( resid 33 and name H) 3.2 0.6 0.6 volume=132982663.500 peak=586 ppm1=4.101 ppm2=8.894 assign ( resid 5 and name HA) ( resid 5 and name H) 2.6 0.5 0.5 volume=477857677.000 peak=918 ppm1=3.794 ppm2=7.892 assign ( resid 23 and name HB2) ( resid 22 and name HB#) 4.2 0.8 0.8 volume=28586261.312 peak=710 ppm1=2.876 ppm2=1.360 assign ( resid 35 and name HD#) ( resid 35 and name HB2) 2.9 0.6 0.6 volume=286993802.000 peak=539 ppm1=6.900 ppm2=3.216 assign ( resid 31 and name HB2) ( resid 9 and name HB2) 3.9 0.8 0.8 volume=43547448.000 peak=885 ppm1=3.321 ppm2=3.493 assign ( resid 40 and name HA) ( resid 40 and name H) 3.4 0.7 0.7 volume=97592589.000 peak=407 ppm1=4.418 ppm2=7.046 assign ( resid 19 and name HB3) ( resid 19 and name H) 4.1 0.8 0.8 volume=31768851.000 peak=765 ppm1=1.370 ppm2=9.224 assign ( resid 30 and name HB#) ( resid 42 and name HB2) 4.6 0.9 0.9 volume=16196741.438 peak=274 ppm1=1.535 ppm2=1.152 assign ( resid 25 and name HA) ( resid 25 and name HB2) 3.2 0.6 0.6 volume=46169745.875 peak=328 ppm1=4.950 ppm2=2.390 assign ( resid 11 and name HA) ( resid 7 and name HB3) 4.2 0.8 0.8 volume=29615222.750 peak=867 ppm1=4.372 ppm2=3.049 assign ( resid 39 and name HA) ( resid 39 and name HB3) 3.0 0.6 0.6 volume=191732928.500 peak=426 ppm1=3.448 ppm2=3.011 assign ( resid 31 and name HB3) ( resid 31 and name HA) 3.0 0.6 0.6 volume=196417214.500 peak=626 ppm1=3.178 ppm2=4.047 assign ( resid 20 and name HG3) ( resid 21 and name H) 4.2 0.8 0.8 volume=27778178.625 peak=751 ppm1=1.476 ppm2=8.836 assign ( resid 34 and name HD#) ( resid 34 and name HE#) 2.7 0.5 0.5 volume=437948002.000 peak=20 ppm1=7.318 ppm2=6.576 assign ( resid 26 and name HG2) ( resid 18 and name HE3) 4.4 0.9 0.9 volume=20966766.812 peak=969 ppm1=1.725 ppm2=7.260 assign ( resid 27 and name HB) ( resid 9 and name HB2) 4.2 0.8 0.8 volume=29201870.375 peak=649 ppm1=2.251 ppm2=3.507 assign ( resid 8 and name HB#) ( resid 26 and name HG3) 4.1 0.8 0.8 volume=30360486.062 peak=297 ppm1=1.441 ppm2=2.132 assign ( resid 28 and name HA) ( resid 29 and name HB3) 4.3 0.9 0.9 volume=26029748.250 peak=973 ppm1=4.248 ppm2=3.220 assign ( resid 19 and name HG2) ( resid 19 and name HD2) 3.3 0.7 0.7 volume=115856637.250 peak=770 ppm1=1.318 ppm2=3.268 assign ( resid 34 and name HD#) ( resid 38 and name HB2) 4.2 0.8 0.8 volume=28427203.875 peak=66 ppm1=7.320 ppm2=3.000 assign ( resid 21 and name HA) ( resid 21 and name H) 3.6 0.7 0.7 volume=70931680.000 peak=737 ppm1=4.716 ppm2=8.834 assign ( resid 43 and name HD2) ( resid 43 and name HD3) 2.6 0.5 0.5 volume=473667983.000 peak=130 ppm1=2.949 ppm2=3.643 assign ( resid 27 and name HG2#) ( resid 21 and name H) 3.6 0.7 0.7 volume=66352668.250 peak=231 ppm1=1.111 ppm2=8.830 assign ( resid 30 and name HB#) ( resid 31 and name H) 3.1 0.6 0.6 volume=190131380.500 peak=281 ppm1=1.532 ppm2=9.394 assign ( resid 39 and name HB3) ( resid 39 and name H) 3.8 0.8 0.8 volume=53222640.250 peak=335 ppm1=3.011 ppm2=8.901 assign ( resid 7 and name HB2) ( resid 12 and name H) 3.5 0.7 0.7 volume=86268669.000 peak=184 ppm1=3.473 ppm2=8.576 assign ( resid 35 and name HE#) ( resid 41 and name HD22) 4.7 0.9 0.9 volume=14802024.375 peak=30 ppm1=6.716 ppm2=7.721 assign ( resid 14 and name HG2#) ( resid 14 and name HB) 2.5 0.5 0.5 volume=565890060.000 peak=854 ppm1=1.143 ppm2=3.984 assign ( resid 44 and name HD1#) ( resid 45 and name H) 4.1 0.8 0.8 volume=30354362.812 peak=618 ppm1=0.849 ppm2=7.944 assign ( resid 22 and name HB#) ( resid 23 and name H) 3.3 0.7 0.7 volume=121185248.500 peak=720 ppm1=1.367 ppm2=7.554 assign ( resid 34 and name HE#) ( resid 34 and name HA) 4.3 0.9 0.9 volume=23998181.594 peak=557 ppm1=6.582 ppm2=4.114 assign ( resid 27 and name HG2#) ( resid 21 and name HD22) 3.7 0.7 0.7 volume=62501756.875 peak=227 ppm1=1.112 ppm2=7.866 assign ( resid 43 and name HD2) ( resid 42 and name H) 4.5 0.9 0.9 volume=18004124.344 peak=138 ppm1=2.943 ppm2=9.241 assign ( resid 37 and name HD2#) ( resid 37 and name H) 3.7 0.7 0.7 volume=58299654.375 peak=237 ppm1=0.636 ppm2=7.560 assign ( resid 30 and name HB#) ( resid 30 and name HA) 2.3 0.5 0.5 volume=998379330.000 peak=636 ppm1=1.533 ppm2=4.152 assign ( resid 8 and name HB#) ( resid 21 and name HD21) 3.2 0.6 0.6 volume=148101717.000 peak=287 ppm1=1.438 ppm2=7.775 assign ( resid 19 and name HA) ( resid 20 and name H) 3.2 0.6 0.6 volume=153210044.000 peak=762 ppm1=4.682 ppm2=8.449 assign ( resid 2 and name HA) ( resid 2 and name HB3) 2.4 0.5 0.5 volume=872081090.000 peak=933 ppm1=4.279 ppm2=1.795 assign ( resid 23 and name HB2) ( resid 24 and name H) 4.0 0.8 0.8 volume=35274248.688 peak=704 ppm1=2.880 ppm2=8.178 assign ( resid 44 and name HD2#) ( resid 43 and name HB2) 4.2 0.8 0.8 volume=29840377.125 peak=979 ppm1=0.788 ppm2=2.136 assign ( resid 34 and name HD#) ( resid 37 and name HB2) 4.4 0.9 0.9 volume=21399737.750 peak=70 ppm1=7.320 ppm2=1.298 assign ( resid 40 and name HG1#) ( resid 41 and name H) 3.3 0.7 0.7 volume=113156437.250 peak=241 ppm1=0.935 ppm2=8.472 assign ( resid 5 and name HG2#) ( resid 26 and name HB2) 3.4 0.7 0.7 volume=95641716.000 peak=665 ppm1=-0.112 ppm2=1.604 assign ( resid 12 and name HA) ( resid 13 and name H) 2.8 0.6 0.6 volume=339706204.000 peak=1004 ppm1=4.591 ppm2=8.301 assign ( resid 27 and name HG1#) ( resid 26 and name HA) 3.5 0.7 0.7 volume=91153151.250 peak=86 ppm1=0.700 ppm2=5.005 assign ( resid 34 and name HA) ( resid 33 and name HB2) 4.2 0.8 0.8 volume=28293444.938 peak=563 ppm1=4.115 ppm2=1.506 assign ( resid 39 and name HA) ( resid 39 and name H) 3.1 0.6 0.6 volume=184911211.000 peak=421 ppm1=3.448 ppm2=8.902 assign ( resid 13 and name HG2#) ( resid 13 and name HA) 2.8 0.6 0.6 volume=254500825.000 peak=266 ppm1=1.330 ppm2=5.154 assign ( resid 7 and name HA) ( resid 27 and name HG2#) 3.6 0.7 0.7 volume=62807725.875 peak=221 ppm1=4.368 ppm2=1.129 assign ( resid 27 and name HG2#) ( resid 21 and name HA) 3.9 0.8 0.8 volume=45419072.812 peak=735 ppm1=1.112 ppm2=4.697 assign ( resid 8 and name HB#) ( resid 27 and name HB) 3.8 0.8 0.8 volume=50225810.250 peak=296 ppm1=1.439 ppm2=2.259 assign ( resid 37 and name HG) ( resid 38 and name HD2) 4.7 0.9 0.9 volume=14699108.781 peak=465 ppm1=1.116 ppm2=5.481 assign ( resid 42 and name HA) ( resid 43 and name HD3) 2.9 0.6 0.6 volume=155164655.500 peak=387 ppm1=3.155 ppm2=3.645 assign ( resid 16 and name HA) ( resid 16 and name HG2#) 2.6 0.5 0.5 volume=543346169.000 peak=814 ppm1=4.132 ppm2=1.233 assign ( resid 5 and name HA) ( resid 2 and name HB2) 4.4 0.9 0.9 volume=21667717.812 peak=922 ppm1=3.793 ppm2=1.739 assign ( resid 7 and name HA) ( resid 7 and name HB2) 3.3 0.7 0.7 volume=115909283.750 peak=177 ppm1=4.367 ppm2=3.472 assign ( resid 28 and name HB2) ( resid 28 and name H) 3.7 0.7 0.7 volume=58678667.875 peak=433 ppm1=2.492 ppm2=9.839 assign ( resid 17 and name HB2) ( resid 29 and name HB2) 3.4 0.7 0.7 volume=49032893.250 peak=796 ppm1=1.434 ppm2=2.765 assign ( resid 43 and name HB2) ( resid 43 and name HA) 2.8 0.6 0.6 volume=314168451.000 peak=369 ppm1=1.787 ppm2=4.336 assign ( resid 24 and name HA2) ( resid 20 and name HA) 4.6 0.9 0.9 volume=15452936.344 peak=96 ppm1=3.528 ppm2=5.312 assign ( resid 40 and name HG1#) ( resid 40 and name HB) 2.6 0.5 0.5 volume=543020623.000 peak=251 ppm1=0.934 ppm2=2.208 assign ( resid 11 and name HB3) ( resid 6 and name HB3) 4.8 1.0 1.0 volume=13378685.266 peak=871 ppm1=2.358 ppm2=2.648 assign ( resid 29 and name HA) ( resid 29 and name HB3) 3.2 0.6 0.6 volume=156145738.000 peak=591 ppm1=4.081 ppm2=3.263 assign ( resid 35 and name HB2) ( resid 40 and name H) 4.1 0.8 0.8 volume=34597740.562 peak=530 ppm1=3.219 ppm2=7.033 assign ( resid 37 and name HB2) ( resid 34 and name HA) 3.3 0.7 0.7 volume=118765825.250 peak=448 ppm1=1.274 ppm2=4.098 assign ( resid 5 and name HA) ( resid 6 and name HA) 4.4 0.9 0.9 volume=20594865.688 peak=919 ppm1=3.793 ppm2=5.095 assign ( resid 32 and name HA3) ( resid 35 and name HB2) 3.4 0.7 0.7 volume=94795501.500 peak=534 ppm1=4.028 ppm2=3.222 assign ( resid 36 and name HG2) ( resid 36 and name HG3) 2.2 0.4 0.4 volume=1131734810.000 peak=509 ppm1=1.571 ppm2=1.462 assign ( resid 45 and name HB) ( resid 45 and name H) 4.3 0.9 0.9 volume=25558081.812 peak=353 ppm1=4.180 ppm2=7.938 assign ( resid 45 and name HA) ( resid 46 and name H) 3.9 0.8 0.8 volume=41590499.375 peak=351 ppm1=4.281 ppm2=8.368 assign ( resid 4 and name HA2) ( resid 3 and name HB#) 3.9 0.8 0.8 volume=37937918.125 peak=932 ppm1=3.883 ppm2=1.357 assign ( resid 17 and name HG) ( resid 17 and name H) 4.6 0.9 0.9 volume=17319990.781 peak=767 ppm1=1.328 ppm2=7.000 assign ( resid 26 and name HG3) ( resid 8 and name H) 4.8 1.0 1.0 volume=12713277.984 peak=677 ppm1=2.145 ppm2=9.475 assign ( resid 38 and name HA) ( resid 39 and name H) 3.7 0.7 0.7 volume=58649263.000 peak=431 ppm1=4.570 ppm2=8.896 assign ( resid 20 and name HD2) ( resid 21 and name H) 4.1 0.8 0.8 volume=34805448.875 peak=756 ppm1=3.029 ppm2=8.837 assign ( resid 23 and name HB2) ( resid 23 and name HA) 2.7 0.5 0.5 volume=139662545.500 peak=699 ppm1=2.877 ppm2=4.718 assign ( resid 37 and name HB3) ( resid 38 and name H) 3.7 0.7 0.7 volume=63303164.375 peak=454 ppm1=0.844 ppm2=8.179 assign ( resid 42 and name HB3) ( resid 34 and name HB2) 3.4 0.7 0.7 volume=97405749.750 peak=395 ppm1=1.671 ppm2=3.261 assign ( resid 24 and name HA2) ( resid 20 and name HB2) 3.3 0.7 0.7 volume=114602404.250 peak=105 ppm1=3.529 ppm2=1.593 assign ( resid 18 and name HB2) ( resid 18 and name HD1) 3.3 0.7 0.7 volume=77881622.750 peak=952 ppm1=3.160 ppm2=7.248 assign ( resid 28 and name HA) ( resid 28 and name HB3) 3.2 0.6 0.6 volume=157801828.000 peak=974 ppm1=4.249 ppm2=3.038 assign ( resid 40 and name HG2#) ( resid 35 and name HD#) 4.5 0.9 0.9 volume=17708420.312 peak=257 ppm1=1.001 ppm2=6.894 assign ( resid 36 and name HA) ( resid 37 and name H) 3.6 0.7 0.7 volume=74369238.375 peak=478 ppm1=4.002 ppm2=7.563 assign ( resid 40 and name HB) ( resid 35 and name HD#) 4.7 0.9 0.9 volume=13174940.047 peak=416 ppm1=2.212 ppm2=6.894 assign ( resid 40 and name HA) ( resid 35 and name HE#) 3.1 0.6 0.6 volume=110750532.250 peak=409 ppm1=4.417 ppm2=6.706 assign ( resid 14 and name HG2#) ( resid 13 and name HA) 4.8 1.0 1.0 volume=13204456.188 peak=843 ppm1=1.144 ppm2=5.148 assign ( resid 36 and name HG2) ( resid 36 and name H) 4.0 0.8 0.8 volume=39448885.750 peak=496 ppm1=1.572 ppm2=7.990 assign ( resid 31 and name HA) ( resid 27 and name HG1#) 3.8 0.8 0.8 volume=47634592.625 peak=629 ppm1=4.049 ppm2=0.701 assign ( resid 39 and name HB2) ( resid 40 and name H) 4.3 0.9 0.9 volume=23691063.500 peak=340 ppm1=2.630 ppm2=7.047 assign ( resid 17 and name HD1#) ( resid 29 and name HB3) 4.2 0.8 0.8 volume=26516902.750 peak=808 ppm1=0.921 ppm2=3.237 assign ( resid 7 and name HB2) ( resid 8 and name H) 4.5 0.9 0.9 volume=18667618.812 peak=190 ppm1=3.480 ppm2=9.470 assign ( resid 41 and name HA) ( resid 42 and name H) 3.2 0.6 0.6 volume=141298368.250 peak=401 ppm1=5.009 ppm2=9.239 assign ( resid 43 and name HB2) ( resid 43 and name HD3) 3.6 0.7 0.7 volume=71600695.500 peak=375 ppm1=1.786 ppm2=3.647 assign ( resid 17 and name HD1#) ( resid 17 and name H) 4.4 0.9 0.9 volume=22749690.812 peak=806 ppm1=0.922 ppm2=6.991 assign ( resid 22 and name HB#) ( resid 21 and name HB2) 4.0 0.8 0.8 volume=36759108.625 peak=715 ppm1=1.368 ppm2=3.297 assign ( resid 13 and name HG2#) ( resid 18 and name HZ3) 3.8 0.8 0.8 volume=30498271.000 peak=958 ppm1=1.330 ppm2=7.081 assign ( resid 44 and name HD2#) ( resid 44 and name HB2) 2.7 0.5 0.5 volume=401742163.000 peak=980 ppm1=0.789 ppm2=1.515 assign ( resid 21 and name HB2) ( resid 21 and name HD21) 3.3 0.7 0.7 volume=114631643.750 peak=725 ppm1=3.304 ppm2=7.768 assign ( resid 43 and name HA) ( resid 44 and name H) 2.5 0.5 0.5 volume=603606076.000 peak=365 ppm1=4.333 ppm2=8.490 assign ( resid 10 and name HB3) ( resid 44 and name HD1#) 3.7 0.7 0.7 volume=58787152.000 peak=175 ppm1=2.436 ppm2=0.890 assign ( resid 25 and name HB3) ( resid 8 and name HB#) 2.8 0.6 0.6 volume=231931478.500 peak=324 ppm1=2.677 ppm2=1.437 assign ( resid 11 and name HA) ( resid 11 and name HB2) 3.0 0.6 0.6 volume=118980491.500 peak=872 ppm1=4.375 ppm2=2.482 assign ( resid 35 and name HD#) ( resid 40 and name H) 3.7 0.7 0.7 volume=63387755.500 peak=545 ppm1=6.902 ppm2=7.052 assign ( resid 5 and name HG2#) ( resid 26 and name HG3) 3.4 0.7 0.7 volume=105782562.000 peak=671 ppm1=-0.107 ppm2=2.142 assign ( resid 12 and name HG2#) ( resid 28 and name HB2) 2.9 0.6 0.6 volume=155814332.250 peak=986 ppm1=1.191 ppm2=2.489 assign ( resid 37 and name HB2) ( resid 37 and name HA) 2.9 0.6 0.6 volume=235201301.500 peak=446 ppm1=1.274 ppm2=4.025 assign ( resid 12 and name HA) ( resid 12 and name H) 3.2 0.6 0.6 volume=141740193.750 peak=1003 ppm1=4.592 ppm2=8.565 assign ( resid 36 and name HA) ( resid 39 and name HA) 4.6 0.9 0.9 volume=15528455.312 peak=485 ppm1=4.005 ppm2=3.413 assign ( resid 25 and name HB2) ( resid 25 and name H) 3.3 0.7 0.7 volume=124101804.500 peak=329 ppm1=2.393 ppm2=8.042 assign ( resid 21 and name HB3) ( resid 21 and name HD22) 3.5 0.7 0.7 volume=91141957.250 peak=726 ppm1=2.749 ppm2=7.886 assign ( resid 13 and name HA) ( resid 18 and name HZ2) 3.1 0.6 0.6 volume=177254908.000 peak=856 ppm1=5.172 ppm2=7.086 assign ( resid 11 and name HG3) ( resid 11 and name HE22) 4.3 0.9 0.9 volume=26115914.500 peak=877 ppm1=2.292 ppm2=6.907 assign ( resid 31 and name HB3) ( resid 31 and name H) 3.2 0.6 0.6 volume=139591611.000 peak=197 ppm1=3.178 ppm2=9.404 assign ( resid 37 and name HD1#) ( resid 38 and name H) 4.5 0.9 0.9 volume=19654112.500 peak=470 ppm1=0.712 ppm2=8.166 assign ( resid 2 and name HB3) ( resid 3 and name H) 3.9 0.8 0.8 volume=43719678.125 peak=943 ppm1=1.796 ppm2=8.457 assign ( resid 5 and name HB) ( resid 5 and name H) 3.6 0.7 0.7 volume=69885633.750 peak=926 ppm1=3.296 ppm2=7.868 assign ( resid 17 and name HG) ( resid 17 and name HA) 3.4 0.7 0.7 volume=94062593.500 peak=768 ppm1=1.327 ppm2=4.326 assign ( resid 43 and name HB3) ( resid 43 and name HD3) 3.6 0.7 0.7 volume=70251393.000 peak=374 ppm1=2.216 ppm2=3.644 assign ( resid 36 and name HB3) ( resid 36 and name HA) 2.5 0.5 0.5 volume=555680070.000 peak=490 ppm1=2.006 ppm2=4.021 assign ( resid 8 and name HA) ( resid 21 and name HD21) 4.5 0.9 0.9 volume=17671046.438 peak=891 ppm1=4.174 ppm2=7.754 assign ( resid 7 and name HA) ( resid 7 and name H) 3.8 0.8 0.8 volume=53523917.625 peak=896 ppm1=4.363 ppm2=8.919 assign ( resid 35 and name HB2) ( resid 35 and name H) 3.0 0.6 0.6 volume=215222580.500 peak=531 ppm1=3.217 ppm2=8.141 assign ( resid 6 and name HB2) ( resid 5 and name HA) 4.3 0.9 0.9 volume=21976927.500 peak=921 ppm1=2.514 ppm2=3.786 assign ( resid 6 and name HA) ( resid 7 and name H) 3.0 0.6 0.6 volume=228950742.000 peak=911 ppm1=5.095 ppm2=8.917 assign ( resid 36 and name HB3) ( resid 33 and name H) 4.4 0.9 0.9 volume=22211281.062 peak=513 ppm1=2.002 ppm2=8.899 assign ( resid 31 and name HB3) ( resid 9 and name HB2) 4.1 0.8 0.8 volume=34995108.125 peak=204 ppm1=3.178 ppm2=3.504 assign ( resid 9 and name HB3) ( resid 9 and name H) 3.3 0.7 0.7 volume=128555582.250 peak=319 ppm1=2.673 ppm2=9.090 assign ( resid 43 and name HD2) ( resid 42 and name HB2) 4.3 0.9 0.9 volume=23293263.969 peak=140 ppm1=2.949 ppm2=1.145 assign ( resid 34 and name HB2) ( resid 37 and name HD1#) 3.8 0.8 0.8 volume=47973539.125 peak=577 ppm1=3.255 ppm2=0.714 assign ( resid 15 and name HB) ( resid 15 and name HA) 3.2 0.6 0.6 volume=132810286.000 peak=822 ppm1=3.697 ppm2=4.480 assign ( resid 7 and name HB3) ( resid 18 and name HE3) 4.1 0.8 0.8 volume=33071778.375 peak=434 ppm1=3.050 ppm2=7.308 assign ( resid 21 and name HB2) ( resid 27 and name HG1#) 3.8 0.8 0.8 volume=51374312.500 peak=1000 ppm1=3.304 ppm2=0.696 assign ( resid 28 and name HA) ( resid 18 and name HE3) 4.0 0.8 0.8 volume=33054366.812 peak=966 ppm1=4.252 ppm2=7.286 assign ( resid 34 and name HD#) ( resid 35 and name HA) 3.7 0.7 0.7 volume=62603262.875 peak=518 ppm1=7.320 ppm2=4.379 assign ( resid 25 and name HB2) ( resid 21 and name HD21) 3.6 0.7 0.7 volume=73187575.500 peak=333 ppm1=2.393 ppm2=7.771 assign ( resid 23 and name HB2) ( resid 21 and name HD22) 4.1 0.8 0.8 volume=33083357.500 peak=706 ppm1=2.877 ppm2=7.864 assign ( resid 13 and name HG2#) ( resid 13 and name H) 3.2 0.6 0.6 volume=131893719.000 peak=263 ppm1=1.331 ppm2=8.300 assign ( resid 40 and name HG1#) ( resid 38 and name H) 4.3 0.9 0.9 volume=23474549.750 peak=242 ppm1=0.934 ppm2=8.167 assign ( resid 17 and name HD1#) ( resid 16 and name HB) 4.4 0.9 0.9 volume=22169925.250 peak=807 ppm1=0.916 ppm2=4.135 assign ( resid 18 and name HB3) ( resid 18 and name H) 3.3 0.7 0.7 volume=110857940.500 peak=784 ppm1=3.048 ppm2=8.458 assign ( resid 30 and name HA) ( resid 31 and name H) 3.7 0.7 0.7 volume=56296536.000 peak=630 ppm1=4.152 ppm2=9.404 assign ( resid 29 and name HB2) ( resid 30 and name H) 3.4 0.7 0.7 volume=108894594.750 peak=642 ppm1=2.767 ppm2=8.271 assign ( resid 36 and name HG3) ( resid 36 and name HB3) 2.9 0.6 0.6 volume=241458247.000 peak=505 ppm1=1.461 ppm2=2.006 assign ( resid 17 and name HB2) ( resid 17 and name HD1#) 2.7 0.5 0.5 volume=377585177.000 peak=809 ppm1=1.443 ppm2=0.920 assign ( resid 23 and name HB3) ( resid 23 and name HD21) 3.2 0.6 0.6 volume=145535565.250 peak=709 ppm1=2.625 ppm2=8.033 assign ( resid 13 and name HB) ( resid 13 and name HG2#) 2.6 0.5 0.5 volume=506674940.000 peak=851 ppm1=4.742 ppm2=1.330 assign ( resid 40 and name HA) ( resid 41 and name H) 2.7 0.5 0.5 volume=364617512.000 peak=406 ppm1=4.417 ppm2=8.472 assign ( resid 19 and name HB3) ( resid 20 and name H) 3.5 0.7 0.7 volume=78171691.625 peak=764 ppm1=1.372 ppm2=8.452 assign ( resid 12 and name HB) ( resid 12 and name HG2#) 2.8 0.6 0.6 volume=297621904.000 peak=834 ppm1=4.611 ppm2=1.191 assign ( resid 40 and name HG1#) ( resid 43 and name HD3) 4.2 0.8 0.8 volume=22433689.969 peak=248 ppm1=0.934 ppm2=3.635 assign ( resid 10 and name HB2) ( resid 12 and name HG2#) 4.6 0.9 0.9 volume=15919615.531 peak=176 ppm1=3.281 ppm2=1.167 assign ( resid 39 and name HA) ( resid 40 and name HA) 4.1 0.8 0.8 volume=32073629.688 peak=425 ppm1=3.443 ppm2=4.399 assign ( resid 7 and name HB2) ( resid 28 and name H) 4.2 0.8 0.8 volume=27453624.688 peak=189 ppm1=3.470 ppm2=9.837 assign ( resid 34 and name HA) ( resid 35 and name H) 3.7 0.7 0.7 volume=59108236.750 peak=560 ppm1=4.108 ppm2=8.163 assign ( resid 20 and name HG3) ( resid 20 and name H) 3.9 0.8 0.8 volume=43489837.625 peak=750 ppm1=1.477 ppm2=8.454 assign ( resid 7 and name HB3) ( resid 12 and name HG2#) 2.9 0.6 0.6 volume=250816179.000 peak=195 ppm1=3.041 ppm2=1.188 assign ( resid 17 and name HB2) ( resid 18 and name H) 3.8 0.8 0.8 volume=55142509.375 peak=792 ppm1=1.441 ppm2=8.454 assign ( resid 35 and name HD#) ( resid 36 and name HB3) 4.5 0.9 0.9 volume=18389614.062 peak=551 ppm1=6.900 ppm2=2.006 assign ( resid 19 and name HD2) ( resid 29 and name HA) 3.4 0.7 0.7 volume=106809145.500 peak=1002 ppm1=3.297 ppm2=4.055 assign ( resid 19 and name HG2) ( resid 29 and name HA) 4.2 0.8 0.8 volume=27370954.438 peak=769 ppm1=1.319 ppm2=4.070 assign ( resid 30 and name HB#) ( resid 34 and name H) 4.0 0.8 0.8 volume=36031560.875 peak=279 ppm1=1.533 ppm2=7.907 assign ( resid 43 and name HG3) ( resid 43 and name HD2) 2.8 0.6 0.6 volume=311360756.000 peak=126 ppm1=1.905 ppm2=2.949 assign ( resid 27 and name HG2#) ( resid 32 and name H) 3.3 0.7 0.7 volume=128432250.750 peak=229 ppm1=1.110 ppm2=9.469 assign ( resid 44 and name HD2#) ( resid 43 and name HB3) 4.2 0.8 0.8 volume=28639237.500 peak=985 ppm1=0.833 ppm2=2.257 assign ( resid 27 and name HA) ( resid 7 and name HA) 3.1 0.6 0.6 volume=164025087.000 peak=901 ppm1=5.743 ppm2=4.365 assign ( resid 32 and name HA3) ( resid 19 and name HB3) 4.1 0.8 0.8 volume=31649842.688 peak=766 ppm1=4.019 ppm2=1.387 assign ( resid 34 and name HB2) ( resid 34 and name HE#) 3.5 0.7 0.7 volume=89125767.750 peak=18 ppm1=3.255 ppm2=6.575 assign ( resid 21 and name HB2) ( resid 21 and name HD22) 3.6 0.7 0.7 volume=66613618.250 peak=727 ppm1=3.302 ppm2=7.886 assign ( resid 33 and name HB2) ( resid 33 and name HA) 2.8 0.6 0.6 volume=312519276.500 peak=595 ppm1=1.527 ppm2=4.110 assign ( resid 21 and name HB3) ( resid 20 and name HA) 4.6 0.9 0.9 volume=16390856.000 peak=732 ppm1=2.753 ppm2=5.311 assign ( resid 27 and name HB) ( resid 27 and name HG1#) 2.8 0.6 0.6 volume=276733274.500 peak=655 ppm1=2.251 ppm2=0.697 assign ( resid 10 and name HB2) ( resid 11 and name H) 4.6 0.9 0.9 volume=16538028.688 peak=169 ppm1=3.295 ppm2=8.028 assign ( resid 45 and name HG2#) ( resid 45 and name H) 4.1 0.8 0.8 volume=31887171.250 peak=355 ppm1=1.167 ppm2=7.941 assign ( resid 16 and name HB) ( resid 17 and name HB2) 4.1 0.8 0.8 volume=32117472.562 peak=816 ppm1=4.181 ppm2=1.432 assign ( resid 26 and name HD2) ( resid 25 and name HB2) 3.7 0.7 0.7 volume=55880300.125 peak=681 ppm1=3.832 ppm2=2.392 assign ( resid 31 and name HB2) ( resid 42 and name HB3) 4.3 0.9 0.9 volume=22920681.875 peak=208 ppm1=3.313 ppm2=1.664 assign ( resid 23 and name HB2) ( resid 23 and name HD22) 3.9 0.8 0.8 volume=42902068.000 peak=701 ppm1=2.873 ppm2=6.886 assign ( resid 27 and name HG2#) ( resid 31 and name HB2) 3.3 0.7 0.7 volume=55189910.250 peak=210 ppm1=1.111 ppm2=3.310 assign ( resid 8 and name HB#) ( resid 21 and name HD22) 3.1 0.6 0.6 volume=160409731.000 peak=286 ppm1=1.439 ppm2=7.871 assign ( resid 19 and name HD2) ( resid 20 and name H) 4.5 0.9 0.9 volume=18852529.375 peak=761 ppm1=3.308 ppm2=8.446 assign ( resid 23 and name HB3) ( resid 23 and name H) 3.1 0.6 0.6 volume=189591160.000 peak=703 ppm1=2.625 ppm2=7.554 assign ( resid 18 and name HH2) ( resid 28 and name HB3) 3.9 0.8 0.8 volume=42406779.500 peak=36 ppm1=6.336 ppm2=3.044 assign ( resid 44 and name HD2#) ( resid 42 and name HA) 4.5 0.9 0.9 volume=19315143.625 peak=978 ppm1=0.785 ppm2=3.174 assign ( resid 6 and name HA) ( resid 12 and name HG2#) 4.1 0.8 0.8 volume=34243732.938 peak=915 ppm1=5.089 ppm2=1.180 assign ( resid 17 and name HD2#) ( resid 17 and name H) 4.4 0.9 0.9 volume=20492314.125 peak=805 ppm1=0.767 ppm2=6.973 assign ( resid 32 and name HA3) ( resid 32 and name H) 3.2 0.6 0.6 volume=150399912.000 peak=111 ppm1=4.025 ppm2=9.443 assign ( resid 10 and name HB2) ( resid 10 and name H) 3.8 0.8 0.8 volume=54375733.125 peak=168 ppm1=3.293 ppm2=8.788 assign ( resid 44 and name HB3) ( resid 44 and name HA) 3.0 0.6 0.6 volume=219288524.000 peak=361 ppm1=1.639 ppm2=4.350 assign ( resid 2 and name HB3) ( resid 2 and name HD3) 2.9 0.6 0.6 volume=239277434.500 peak=941 ppm1=1.794 ppm2=3.133 assign ( resid 34 and name HA) ( resid 34 and name H) 3.2 0.6 0.6 volume=147075701.500 peak=561 ppm1=4.109 ppm2=7.917 assign ( resid 39 and name HA) ( resid 38 and name H) 4.4 0.9 0.9 volume=20631298.000 peak=420 ppm1=3.450 ppm2=8.181 assign ( resid 26 and name HB2) ( resid 26 and name HD3) 3.7 0.7 0.7 volume=63706698.000 peak=687 ppm1=1.603 ppm2=3.751 assign ( resid 18 and name HE3) ( resid 18 and name H) 4.1 0.8 0.8 volume=32411963.875 peak=45 ppm1=7.292 ppm2=8.487 assign ( resid 40 and name HG1#) ( resid 34 and name HE#) 2.7 0.5 0.5 volume=360476103.000 peak=584 ppm1=0.934 ppm2=6.576 assign ( resid 18 and name HE3) ( resid 19 and name H) 4.4 0.9 0.9 volume=21192868.312 peak=44 ppm1=7.299 ppm2=9.237 assign ( resid 12 and name HA) ( resid 12 and name HG2#) 3.1 0.6 0.6 volume=179241241.500 peak=1005 ppm1=4.590 ppm2=1.186 assign ( resid 33 and name HB3) ( resid 36 and name HB3) 4.5 0.9 0.9 volume=17829886.062 peak=603 ppm1=1.797 ppm2=2.012 assign ( resid 27 and name HG1#) ( resid 27 and name H) 3.1 0.6 0.6 volume=174089202.500 peak=151 ppm1=0.697 ppm2=8.495 assign ( resid 3 and name HA) ( resid 4 and name H) 3.7 0.7 0.7 volume=57385686.375 peak=92 ppm1=4.289 ppm2=8.427 assign ( resid 32 and name HA3) ( resid 19 and name HB2) 4.2 0.8 0.8 volume=27463624.188 peak=116 ppm1=4.034 ppm2=2.051 assign ( resid 33 and name HG) ( resid 33 and name HA) 3.0 0.6 0.6 volume=212729988.500 peak=596 ppm1=1.684 ppm2=4.105 assign ( resid 7 and name HA) ( resid 8 and name H) 2.9 0.6 0.6 volume=256246357.000 peak=897 ppm1=4.364 ppm2=9.479 assign ( resid 31 and name HB2) ( resid 31 and name HA) 3.0 0.6 0.6 volume=218193123.500 peak=625 ppm1=3.321 ppm2=4.048 assign ( resid 27 and name HG1#) ( resid 27 and name HA) 3.5 0.7 0.7 volume=79065638.250 peak=10 ppm1=0.698 ppm2=5.742 assign ( resid 27 and name HG2#) ( resid 27 and name HA) 3.0 0.6 0.6 volume=230690061.500 peak=9 ppm1=1.111 ppm2=5.742 assign ( resid 33 and name HA) ( resid 37 and name H) 4.0 0.8 0.8 volume=37503638.875 peak=590 ppm1=4.105 ppm2=7.578 assign ( resid 26 and name HB3) ( resid 18 and name HE3) 4.0 0.8 0.8 volume=35914685.188 peak=968 ppm1=1.773 ppm2=7.291 assign ( resid 27 and name HA) ( resid 28 and name HB2) 4.4 0.9 0.9 volume=21521023.625 peak=648 ppm1=5.745 ppm2=2.497 assign ( resid 36 and name HG3) ( resid 36 and name HD3) 2.5 0.5 0.5 volume=623159239.000 peak=507 ppm1=1.459 ppm2=1.709 assign ( resid 33 and name HD2#) ( resid 29 and name HD22) 3.7 0.7 0.7 volume=55769201.875 peak=612 ppm1=0.859 ppm2=7.626 assign ( resid 20 and name HA) ( resid 19 and name HA) 4.3 0.9 0.9 volume=23286173.844 peak=75 ppm1=5.315 ppm2=4.700 assign ( resid 34 and name HB2) ( resid 34 and name HD#) 2.8 0.6 0.6 volume=297109406.000 peak=65 ppm1=3.255 ppm2=7.317 assign ( resid 27 and name HG1#) ( resid 21 and name HA) 3.9 0.8 0.8 volume=45273858.312 peak=736 ppm1=0.698 ppm2=4.701 assign ( resid 26 and name HG2) ( resid 26 and name HA) 3.9 0.8 0.8 volume=42000848.250 peak=676 ppm1=1.730 ppm2=4.989 assign ( resid 38 and name HA) ( resid 38 and name H) 3.5 0.7 0.7 volume=89305295.000 peak=430 ppm1=4.571 ppm2=8.172 assign ( resid 14 and name HG2#) ( resid 14 and name H) 3.4 0.7 0.7 volume=94562366.000 peak=842 ppm1=1.143 ppm2=8.324 assign ( resid 20 and name HG2) ( resid 20 and name HD2) 3.0 0.6 0.6 volume=234483187.500 peak=755 ppm1=1.563 ppm2=3.027 assign ( resid 23 and name HA) ( resid 24 and name H) 3.6 0.7 0.7 volume=76906826.875 peak=696 ppm1=4.708 ppm2=8.161 assign ( resid 11 and name HA) ( resid 11 and name H) 2.7 0.5 0.5 volume=368439225.000 peak=863 ppm1=4.374 ppm2=8.030 assign ( resid 37 and name HB3) ( resid 37 and name H) 3.2 0.6 0.6 volume=154654764.000 peak=453 ppm1=0.844 ppm2=7.563 assign ( resid 20 and name HD2) ( resid 24 and name HA2) 3.6 0.7 0.7 volume=74579161.125 peak=103 ppm1=3.025 ppm2=3.529 assign ( resid 42 and name HB3) ( resid 43 and name HD2) 4.1 0.8 0.8 volume=32432841.188 peak=394 ppm1=1.669 ppm2=2.942 assign ( resid 12 and name HB) ( resid 13 and name H) 3.7 0.7 0.7 volume=63026044.500 peak=861 ppm1=4.609 ppm2=8.307 assign ( resid 40 and name HG2#) ( resid 40 and name H) 3.6 0.7 0.7 volume=70389244.125 peak=256 ppm1=1.000 ppm2=7.040 assign ( resid 18 and name HA) ( resid 19 and name H) 3.2 0.6 0.6 volume=157180688.250 peak=776 ppm1=4.693 ppm2=9.226 assign ( resid 22 and name HB#) ( resid 35 and name HE#) 4.1 0.8 0.8 volume=32483060.562 peak=556 ppm1=1.369 ppm2=6.709 assign ( resid 40 and name HB) ( resid 40 and name H) 4.0 0.8 0.8 volume=35771728.625 peak=414 ppm1=2.209 ppm2=7.038 assign ( resid 37 and name HD2#) ( resid 33 and name HB3) 4.1 0.8 0.8 volume=32658896.375 peak=981 ppm1=0.638 ppm2=1.830 assign ( resid 33 and name HD2#) ( resid 34 and name H) 4.1 0.8 0.8 volume=31683585.062 peak=613 ppm1=0.863 ppm2=7.922 assign ( resid 26 and name HD2) ( resid 25 and name H) 4.5 0.9 0.9 volume=19894194.750 peak=690 ppm1=3.837 ppm2=8.031 assign ( resid 36 and name HB3) ( resid 36 and name HD3) 3.1 0.6 0.6 volume=185292484.500 peak=495 ppm1=2.002 ppm2=1.706 assign ( resid 37 and name HD2#) ( resid 33 and name HG) 3.8 0.8 0.8 volume=48306423.500 peak=239 ppm1=0.638 ppm2=1.724 assign ( resid 7 and name HB2) ( resid 7 and name H) 3.4 0.7 0.7 volume=101562172.750 peak=185 ppm1=3.470 ppm2=8.921 assign ( resid 39 and name HB3) ( resid 40 and name H) 4.2 0.8 0.8 volume=27572198.500 peak=339 ppm1=3.011 ppm2=7.042 assign ( resid 19 and name HD3) ( resid 29 and name H) 4.7 0.9 0.9 volume=14001197.875 peak=773 ppm1=2.861 ppm2=7.913 assign ( resid 7 and name HB3) ( resid 11 and name H) 3.7 0.7 0.7 volume=55856200.125 peak=188 ppm1=3.045 ppm2=8.016 assign ( resid 35 and name HB2) ( resid 32 and name HA2) 4.2 0.8 0.8 volume=27579795.938 peak=535 ppm1=3.221 ppm2=3.584 assign ( resid 41 and name HA) ( resid 41 and name H) 3.5 0.7 0.7 volume=80109509.500 peak=400 ppm1=5.010 ppm2=8.479 assign ( resid 17 and name HB2) ( resid 17 and name H) 3.8 0.8 0.8 volume=53727159.125 peak=793 ppm1=1.434 ppm2=7.000 assign ( resid 32 and name HA2) ( resid 33 and name H) 3.7 0.7 0.7 volume=63128015.125 peak=110 ppm1=3.569 ppm2=8.894 assign ( resid 18 and name HZ3) ( resid 5 and name HG2#) 4.3 0.9 0.9 volume=24687227.125 peak=957 ppm1=7.099 ppm2=-0.109 assign ( resid 6 and name HB2) ( resid 6 and name H) 3.5 0.7 0.7 volume=80924443.250 peak=307 ppm1=2.512 ppm2=7.892 assign ( resid 44 and name HB2) ( resid 44 and name HA) 2.8 0.6 0.6 volume=304918179.500 peak=362 ppm1=1.539 ppm2=4.352 assign ( resid 18 and name HE3) ( resid 18 and name HA) 3.9 0.8 0.8 volume=42318041.250 peak=38 ppm1=7.293 ppm2=4.697 assign ( resid 6 and name HB2) ( resid 13 and name HG2#) 3.0 0.6 0.6 volume=154868008.500 peak=311 ppm1=2.514 ppm2=1.332 assign ( resid 31 and name HA) ( resid 31 and name H) 3.4 0.7 0.7 volume=103393703.000 peak=621 ppm1=4.046 ppm2=9.401 assign ( resid 44 and name HB3) ( resid 45 and name HG2#) 4.5 0.9 0.9 volume=18885643.406 peak=363 ppm1=1.650 ppm2=1.147 assign ( resid 17 and name HB2) ( resid 17 and name HA) 2.5 0.5 0.5 volume=236839071.500 peak=794 ppm1=1.442 ppm2=4.323 assign ( resid 8 and name HA) ( resid 8 and name H) 3.2 0.6 0.6 volume=149006046.250 peak=893 ppm1=4.179 ppm2=9.479 assign ( resid 35 and name HA) ( resid 36 and name H) 3.8 0.8 0.8 volume=55250617.500 peak=520 ppm1=4.386 ppm2=7.984 assign ( resid 2 and name HB2) ( resid 2 and name HG3) 2.2 0.4 0.4 volume=1234042380.000 peak=940 ppm1=1.721 ppm2=1.587 assign ( resid 37 and name HA) ( resid 38 and name H) 3.8 0.8 0.8 volume=54859812.625 peak=439 ppm1=4.020 ppm2=8.178 assign ( resid 37 and name HA) ( resid 37 and name HG) 3.3 0.7 0.7 volume=94604019.500 peak=464 ppm1=4.022 ppm2=1.110 assign ( resid 18 and name HZ2) ( resid 18 and name HE1) 3.4 0.7 0.7 volume=98359511.000 peak=56 ppm1=7.071 ppm2=10.053 assign ( resid 6 and name HB2) ( resid 7 and name H) 3.7 0.7 0.7 volume=57803242.000 peak=308 ppm1=2.514 ppm2=8.923 assign ( resid 17 and name HD2#) ( resid 17 and name HD1#) 2.4 0.5 0.5 volume=728365808.000 peak=811 ppm1=0.770 ppm2=0.930 assign ( resid 24 and name HA3) ( resid 24 and name HA2) 2.4 0.5 0.5 volume=772626068.000 peak=95 ppm1=4.301 ppm2=3.529 assign ( resid 24 and name HA3) ( resid 23 and name H) 4.4 0.9 0.9 volume=22697646.438 peak=98 ppm1=4.301 ppm2=7.553 assign ( resid 27 and name HA) ( resid 28 and name H) 3.1 0.6 0.6 volume=178939752.000 peak=1 ppm1=5.743 ppm2=9.840 assign ( resid 18 and name HZ3) ( resid 28 and name HB3) 4.0 0.8 0.8 volume=37143467.438 peak=52 ppm1=7.101 ppm2=3.054 assign ( resid 13 and name HA) ( resid 13 and name H) 3.5 0.7 0.7 volume=83407038.500 peak=855 ppm1=5.171 ppm2=8.311 assign ( resid 40 and name HG1#) ( resid 38 and name HB3) 3.2 0.6 0.6 volume=133707470.000 peak=250 ppm1=0.935 ppm2=2.568 assign ( resid 21 and name HB2) ( resid 27 and name HG2#) 3.3 0.7 0.7 volume=118296525.750 peak=998 ppm1=3.304 ppm2=1.109 assign ( resid 45 and name HA) ( resid 45 and name HG2#) 2.8 0.6 0.6 volume=309789184.000 peak=350 ppm1=4.282 ppm2=1.161 assign ( resid 37 and name HD1#) ( resid 37 and name H) 3.7 0.7 0.7 volume=60984811.250 peak=469 ppm1=0.711 ppm2=7.561 assign ( resid 29 and name HB3) ( resid 29 and name HB2) 2.7 0.5 0.5 volume=281680635.000 peak=574 ppm1=3.244 ppm2=2.769 assign ( resid 43 and name HB2) ( resid 43 and name HD2) 3.5 0.7 0.7 volume=81672506.000 peak=373 ppm1=1.786 ppm2=2.957 assign ( resid 36 and name HA) ( resid 36 and name HD3) 3.4 0.7 0.7 volume=99425026.250 peak=489 ppm1=4.001 ppm2=1.709 assign ( resid 24 and name HA3) ( resid 24 and name H) 3.0 0.6 0.6 volume=205575543.000 peak=100 ppm1=4.301 ppm2=8.168 assign ( resid 35 and name HE#) ( resid 39 and name HB3) 4.4 0.9 0.9 volume=22132360.469 peak=27 ppm1=6.707 ppm2=3.011 assign ( resid 35 and name HE#) ( resid 41 and name HA) 4.5 0.9 0.9 volume=17493588.219 peak=29 ppm1=6.709 ppm2=5.011 assign ( resid 18 and name HD1) ( resid 18 and name HB3) 3.4 0.7 0.7 volume=101229813.750 peak=951 ppm1=7.226 ppm2=3.055 assign ( resid 12 and name HG2#) ( resid 28 and name HB3) 2.8 0.6 0.6 volume=319308323.500 peak=831 ppm1=1.191 ppm2=3.041 assign ( resid 33 and name HB3) ( resid 37 and name HD1#) 3.9 0.8 0.8 volume=46127697.375 peak=475 ppm1=1.796 ppm2=0.685 assign ( resid 9 and name HB2) ( resid 11 and name H) 4.5 0.9 0.9 volume=19860478.406 peak=318 ppm1=3.490 ppm2=8.029 assign ( resid 16 and name HB) ( resid 16 and name HG2#) 2.4 0.5 0.5 volume=736455608.000 peak=817 ppm1=4.177 ppm2=1.222 assign ( resid 43 and name HG3) ( resid 43 and name HB3) 2.7 0.5 0.5 volume=373410495.000 peak=380 ppm1=1.906 ppm2=2.215 assign ( resid 18 and name HZ3) ( resid 6 and name HA) 3.2 0.6 0.6 volume=134678845.500 peak=909 ppm1=7.100 ppm2=5.124 assign ( resid 34 and name HB2) ( resid 33 and name HD2#) 4.1 0.8 0.8 volume=34383571.812 peak=576 ppm1=3.254 ppm2=0.879 assign ( resid 27 and name HG2#) ( resid 28 and name HB3) 4.1 0.8 0.8 volume=33276086.000 peak=220 ppm1=1.109 ppm2=3.037 assign ( resid 31 and name HB2) ( resid 27 and name HG1#) 3.4 0.7 0.7 volume=108065991.500 peak=157 ppm1=3.320 ppm2=0.698 assign ( resid 20 and name HG2) ( resid 24 and name HA2) 4.1 0.8 0.8 volume=30862372.688 peak=752 ppm1=1.560 ppm2=3.526 assign ( resid 37 and name HB3) ( resid 37 and name HD2#) 2.9 0.6 0.6 volume=230264889.000 peak=460 ppm1=0.844 ppm2=0.656 assign ( resid 10 and name HB2) ( resid 44 and name HD1#) 3.6 0.7 0.7 volume=66271906.625 peak=174 ppm1=3.292 ppm2=0.894 assign ( resid 27 and name HG1#) ( resid 21 and name HD22) 4.7 0.9 0.9 volume=14549538.438 peak=149 ppm1=0.699 ppm2=7.896 assign ( resid 40 and name HG1#) ( resid 39 and name HB2) 3.5 0.7 0.7 volume=88347039.375 peak=419 ppm1=0.933 ppm2=2.636 assign ( resid 33 and name HB3) ( resid 34 and name H) 3.6 0.7 0.7 volume=73853122.375 peak=599 ppm1=1.795 ppm2=7.915 assign ( resid 12 and name HG2#) ( resid 13 and name H) 3.2 0.6 0.6 volume=148749724.750 peak=837 ppm1=1.192 ppm2=8.316 assign ( resid 27 and name HA) ( resid 9 and name H) 4.6 0.9 0.9 volume=16240788.375 peak=982 ppm1=5.749 ppm2=9.085 assign ( resid 8 and name HA) ( resid 9 and name HB3) 4.2 0.8 0.8 volume=27134927.938 peak=888 ppm1=4.179 ppm2=2.663 assign ( resid 5 and name HG2#) ( resid 18 and name HZ2) 4.3 0.9 0.9 volume=14417686.844 peak=929 ppm1=-0.114 ppm2=7.080 assign ( resid 25 and name HB2) ( resid 23 and name HB2) 4.6 0.9 0.9 volume=17387933.594 peak=692 ppm1=2.400 ppm2=2.854 assign ( resid 7 and name HA) ( resid 8 and name HB#) 3.4 0.7 0.7 volume=98932250.000 peak=290 ppm1=4.363 ppm2=1.430 assign ( resid 7 and name HB3) ( resid 7 and name H) 3.3 0.7 0.7 volume=123509702.750 peak=186 ppm1=3.048 ppm2=8.914 assign ( resid 29 and name HB2) ( resid 29 and name H) 3.4 0.7 0.7 volume=98896642.250 peak=641 ppm1=2.764 ppm2=7.916 assign ( resid 18 and name HE3) ( resid 26 and name HB2) 3.9 0.8 0.8 volume=43308828.500 peak=43 ppm1=7.295 ppm2=1.606 assign ( resid 23 and name HB3) ( resid 24 and name H) 3.9 0.8 0.8 volume=41067799.250 peak=708 ppm1=2.627 ppm2=8.172 assign ( resid 35 and name HD#) ( resid 35 and name HE#) 2.3 0.5 0.5 volume=922515988.000 peak=544 ppm1=6.900 ppm2=6.710 assign ( resid 41 and name HB2) ( resid 40 and name HA) 3.9 0.8 0.8 volume=41593861.500 peak=405 ppm1=2.669 ppm2=4.408 assign ( resid 26 and name HG3) ( resid 26 and name HB2) 3.1 0.6 0.6 volume=191033983.000 peak=669 ppm1=2.141 ppm2=1.596
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