NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | cing | stage | position | program | type | subtype | subsubtype |
15582 | 1yka | cing | 1-original | 8 | XPLOR/CNS | distance | NOE | ambi |
ASSI { 3254} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 55 and name HD21)) 3.100 1.200 1.200 peak 3254 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.525 ppm2 7.605 CV 1 ASSI { 3258} (( segid " " and resid 51 and name HA )) (( segid " " and resid 53 and name HN )) 3.400 1.400 1.400 peak 3258 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 5.530 ppm2 9.098 CV 1 ASSI { 3260} (( segid " " and resid 91 and name HB3 )) ( segid " " and resid 91 and name HE% ) 3.100 1.200 1.200 peak 3260 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.345 ppm2 6.762 CV 1 ASSI { 2724} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 50 and name HN )) 2.600 0.900 0.900 peak 2724 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.810 ppm2 8.171 CV 1 ASSI { 2435} (( segid " " and resid 12 and name HA )) (( segid " " and resid 15 and name HN )) 2.700 2.700 3.300 peak 2435 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.526 ppm2 6.973 CV 1 ASSI { 3266} (( segid " " and resid 48 and name HA )) ( segid " " and resid 49 and name HE% ) 3.000 3.000 3.000 peak 3266 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 4.853 ppm2 6.794 CV 1 ASSI { 3103} (( segid " " and resid 97 and name HA )) (( segid " " and resid 100 and name HN )) 2.800 1.000 1.000 peak 3103 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.856 ppm2 9.068 CV 1 ASSI { 3267} (( segid " " and resid 99 and name HG )) (( segid " " and resid 98 and name HN )) 3.100 1.200 1.200 peak 3267 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.752 ppm2 6.821 CV 1 ASSI { 3306} (( segid " " and resid 20 and name HN )) (( segid " " and resid 75 and name HD1 )) 2.700 0.900 0.900 peak 3306 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 9.300 ppm2 7.300 CV 1 ASSI { 4008} (( segid " " and resid 93 and name HA )) (( segid " " and resid 95 and name HN )) 3.000 3.000 3.000 peak 4008 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 4.509 ppm2 7.926 CV 1 ASSI { 3268} (( segid " " and resid 80 and name HN )) (( segid " " and resid 75 and name HE3 )) 2.800 1.000 1.000 peak 3268 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 8.036 ppm2 7.032 CV 1 ASSI { 3387} (( segid " " and resid 86 and name HB )) (( segid " " and resid 83 and name HN )) 3.100 1.200 1.200 peak 3387 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.630 ppm2 7.012 CV 1 ASSI { 3270} (( segid " " and resid 50 and name HA )) ( segid " " and resid 49 and name HE% ) 2.800 2.800 3.200 peak 3270 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.686 ppm2 6.795 CV 1 ASSI { 3271} (( segid " " and resid 62 and name HB3 )) (( segid " " and resid 65 and name HN )) 3.100 3.100 2.900 peak 3271 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.593 ppm2 7.934 CV 1 ASSI { 3253} (( segid " " and resid 19 and name HA )) (( segid " " and resid 75 and name HN )) 2.700 0.900 0.900 peak 3253 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 5.502 ppm2 9.972 CV 1 ASSI { 3972} ( segid " " and resid 105 and name HB% ) (( segid " " and resid 103 and name HN )) 2.900 2.900 3.100 peak 3972 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.526 ppm2 8.180 CV 1 ASSI { 3238} (( segid " " and resid 113 and name HA )) (( segid " " and resid 114 and name HN )) 2.800 1.000 1.000 peak 3238 spectrum 1 weight 0.10000E+01 volume 0.26105E-02 ppm1 4.577 ppm2 8.168 CV 1 ASSI { 3277} (( segid " " and resid 51 and name HA )) ( segid " " and resid 49 and name HD% ) 2.700 2.700 3.300 peak 3277 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 5.530 ppm2 6.915 CV 1 ASSI { 2442} (( segid " " and resid 13 and name HA )) (( segid " " and resid 14 and name HN )) 2.700 0.900 0.900 peak 2442 spectrum 1 weight 0.10000E+01 volume 0.26105E-02 ppm1 4.148 ppm2 8.031 CV 1 ASSI { 2459} (( segid " " and resid 16 and name HA )) (( segid " " and resid 17 and name HN )) 2.800 1.000 1.000 peak 2459 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 4.355 ppm2 7.764 CV 1 ASSI { 3303} (( segid " " and resid 91 and name HA )) ( segid " " and resid 91 and name HE% ) 3.000 3.000 3.000 peak 3303 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 4.629 ppm2 6.754 CV 1 ASSI { 3279} ( segid " " and resid 88 and name HD1%) ( segid " " and resid 91 and name HE% ) 2.800 1.000 1.000 peak 3279 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 0.730 ppm2 6.759 CV 1 ASSI { 3008} (( segid " " and resid 87 and name HA )) (( segid " " and resid 88 and name HN )) 2.800 0.900 0.900 peak 3008 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.376 ppm2 8.505 CV 1 ASSI { 3287} (( segid " " and resid 94 and name HA1 )) (( segid " " and resid 97 and name HE21)) 2.500 0.800 0.800 peak 3287 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.726 ppm2 6.672 CV 1 ASSI { 3465} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 75 and name HH2 )) 3.000 3.000 3.000 peak 3465 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 0.738 ppm2 7.183 CV 1 ASSI { 3289} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 35 and name HE21)) 2.900 2.900 3.100 peak 3289 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.327 ppm2 6.718 CV 1 ASSI { 2767} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 55 and name HN )) 3.300 1.400 1.400 peak 2767 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 1.846 ppm2 7.015 CV 1 ASSI { 3295} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 5 and name HN )) 2.900 1.100 1.100 peak 3295 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.324 ppm2 8.109 CV 1 OR { 3295} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 5 and name HN )) ASSI { 2550} (( segid " " and resid 29 and name HA )) (( segid " " and resid 30 and name HN )) 2.700 0.900 0.900 peak 2550 spectrum 1 weight 0.10000E+01 volume 0.26105E-02 ppm1 4.651 ppm2 7.322 CV 1 ASSI { 3259} (( segid " " and resid 74 and name HG )) (( segid " " and resid 75 and name HN )) 3.100 1.200 1.200 peak 3259 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 1.397 ppm2 9.972 CV 1 ASSI { 3298} (( segid " " and resid 9 and name HA )) ( segid " " and resid 65 and name HE% ) 2.800 1.000 1.000 peak 3298 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.566 ppm2 6.665 CV 1 ASSI { 2452} (( segid " " and resid 14 and name HG2 )) (( segid " " and resid 15 and name HN )) 2.900 1.000 1.000 peak 2452 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.000 ppm2 6.973 CV 1 ASSI { 3300} (( segid " " and resid 92 and name HA )) (( segid " " and resid 92 and name HE22)) 3.400 1.400 1.400 peak 3300 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.917 ppm2 7.381 CV 1 ASSI { 2376} (( segid " " and resid 5 and name HA )) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 2376 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.493 ppm2 7.576 CV 1 ASSI { 3302} ( segid " " and resid 96 and name HD2%) (( segid " " and resid 97 and name HN )) 3.000 1.100 1.100 peak 3302 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 0.847 ppm2 11.439 CV 1 OR { 3302} ( segid " " and resid 96 and name HD1%) (( segid " " and resid 97 and name HN )) ASSI { 3203} (( segid " " and resid 108 and name HA )) (( segid " " and resid 111 and name HN )) 2.900 2.900 3.100 peak 3203 spectrum 1 weight 0.10000E+01 volume 0.26105E-02 ppm1 4.372 ppm2 8.414 CV 1 ASSI { 3310} (( segid " " and resid 74 and name HA )) (( segid " " and resid 75 and name HD1 )) 2.700 0.900 0.900 peak 3310 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 5.356 ppm2 7.300 CV 1 ASSI { 2668} (( segid " " and resid 43 and name HA )) (( segid " " and resid 44 and name HN )) 2.800 1.000 1.000 peak 2668 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 4.470 ppm2 7.642 CV 1 ASSI { 3348} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 59 and name HN )) 2.900 1.100 1.100 peak 3348 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 0.832 ppm2 8.222 CV 1 ASSI { 3319} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 15 and name HD22)) 2.900 1.000 1.000 peak 3319 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 0.542 ppm2 8.701 CV 1 ASSI { 3318} (( segid " " and resid 80 and name HN )) (( segid " " and resid 75 and name HZ3 )) 2.700 0.900 0.900 peak 3318 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 8.029 ppm2 7.217 CV 1 ASSI { 2948} (( segid " " and resid 80 and name HB3 )) (( segid " " and resid 81 and name HN )) 3.000 1.100 1.100 peak 2948 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 1.029 ppm2 9.023 CV 1 ASSI { 3459} ( segid " " and resid 65 and name HD% ) (( segid " " and resid 65 and name HN )) 3.000 1.100 1.100 peak 3459 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 6.977 ppm2 7.927 CV 1 ASSI { 2403} (( segid " " and resid 8 and name HA )) (( segid " " and resid 11 and name HN )) 2.700 0.900 0.900 peak 2403 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.400 ppm2 7.929 CV 1 ASSI { 3321} (( segid " " and resid 97 and name HE21)) (( segid " " and resid 94 and name HN )) 3.100 1.200 1.200 peak 3321 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 6.674 ppm2 7.663 CV 1 ASSI { 3361} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 12 and name HN )) 3.100 1.200 1.200 peak 3361 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 0.542 ppm2 8.049 CV 1 ASSI { 3294} (( segid " " and resid 37 and name HA )) ( segid " " and resid 47 and name HE% ) 2.900 1.100 1.100 peak 3294 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.495 ppm2 7.093 CV 1 ASSI { 4022} (( segid " " and resid 21 and name HN )) ( segid " " and resid 20 and name HD% ) 3.200 1.300 1.300 peak 4022 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 9.463 ppm2 6.926 CV 1 ASSI { 3430} (( segid " " and resid 100 and name HA )) (( segid " " and resid 104 and name HN )) 2.800 1.000 1.000 peak 3430 spectrum 1 weight 0.10000E+01 volume 0.21597E-02 ppm1 3.751 ppm2 8.629 CV 1 ASSI { 3325} (( segid " " and resid 15 and name HA )) (( segid " " and resid 17 and name HN )) 2.900 1.100 1.100 peak 3325 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 5.208 ppm2 7.762 CV 1 ASSI { 3327} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HE22)) 3.300 1.400 1.400 peak 3327 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.363 ppm2 7.156 CV 1 ASSI { 2928} (( segid " " and resid 78 and name HA1 )) (( segid " " and resid 79 and name HN )) 2.700 0.900 0.900 peak 2928 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.650 ppm2 7.931 CV 1 ASSI { 2991} (( segid " " and resid 85 and name HA )) (( segid " " and resid 88 and name HN )) 2.800 2.800 3.200 peak 2991 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 4.320 ppm2 8.505 CV 1 ASSI { 3328} (( segid " " and resid 88 and name HG12)) (( segid " " and resid 88 and name HN )) 2.600 0.800 0.800 peak 3328 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 1.539 ppm2 8.500 CV 1 ASSI { 3442} (( segid " " and resid 43 and name HA )) ( segid " " and resid 91 and name HE% ) 2.800 1.000 1.000 peak 3442 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 4.458 ppm2 6.754 CV 1 ASSI { 2964} (( segid " " and resid 82 and name HA1 )) (( segid " " and resid 83 and name HN )) 2.600 0.800 0.800 peak 2964 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.163 ppm2 7.011 CV 1 ASSI { 3342} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 75 and name HE1 )) 3.000 3.000 3.000 peak 3342 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.865 ppm2 9.998 CV 1 ASSI { 3336} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 35 and name HE21)) 3.100 3.100 2.900 peak 3336 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.663 ppm2 6.717 CV 1 ASSI { 3337} (( segid " " and resid 91 and name HA )) (( segid " " and resid 97 and name HE21)) 2.700 0.900 0.900 peak 3337 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 4.628 ppm2 6.669 CV 1 ASSI { 2394} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 2394 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.914 ppm2 7.969 CV 1 ASSI { 3349} (( segid " " and resid 65 and name HB3 )) ( segid " " and resid 65 and name HE% ) 3.100 1.200 1.200 peak 3349 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 3.176 ppm2 6.658 CV 1 ASSI { 3334} (( segid " " and resid 82 and name HN )) (( segid " " and resid 74 and name HN )) 2.600 0.800 0.800 peak 3334 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 6.389 ppm2 8.458 CV 1 ASSI { 3992} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 13 and name HN )) 3.100 1.200 1.200 peak 3992 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.581 ppm2 7.726 CV 1 ASSI { 3353} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 9 and name HN )) 2.800 1.000 1.000 peak 3353 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.738 ppm2 8.412 CV 1 ASSI { 3466} (( segid " " and resid 68 and name HA )) (( segid " " and resid 68 and name HD1 )) 2.900 1.000 1.000 peak 3466 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 4.888 ppm2 7.398 CV 1 ASSI { 2747} (( segid " " and resid 52 and name HN )) (( segid " " and resid 53 and name HN )) 2.500 0.800 0.800 peak 2747 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 9.722 ppm2 9.104 CV 1 ASSI { 3358} (( segid " " and resid 58 and name HA )) (( segid " " and resid 57 and name HN )) 3.100 3.100 2.900 peak 3358 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 3.408 ppm2 9.025 CV 1 ASSI { 3359} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 77 and name HN )) 2.600 0.800 0.800 peak 3359 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.390 ppm2 10.989 CV 1 ASSI { 3362} (( segid " " and resid 68 and name HB2 )) (( segid " " and resid 68 and name HD1 )) 3.000 1.100 1.100 peak 3362 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.864 ppm2 7.393 CV 1 ASSI { 3396} ( segid " " and resid 65 and name HE% ) (( segid " " and resid 75 and name HZ2 )) 2.900 1.100 1.100 peak 3396 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 6.672 ppm2 7.403 CV 1 ASSI { 3307} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 74 and name HN )) 3.000 1.100 1.100 peak 3307 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.811 ppm2 8.458 CV 1 ASSI { 3397} (( segid " " and resid 99 and name HA )) (( segid " " and resid 102 and name HN )) 2.700 2.700 3.300 peak 3397 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 4.323 ppm2 8.567 CV 1 ASSI { 3057} (( segid " " and resid 92 and name HB3 )) (( segid " " and resid 93 and name HN )) 3.100 1.200 1.200 peak 3057 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.379 ppm2 7.518 CV 1 ASSI { 3373} (( segid " " and resid 79 and name HN )) (( segid " " and resid 75 and name HE3 )) 2.700 0.900 0.900 peak 3373 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 7.936 ppm2 7.039 CV 1 ASSI { 3374} (( segid " " and resid 46 and name HA )) ( segid " " and resid 47 and name HE% ) 2.800 2.800 3.200 peak 3374 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 4.249 ppm2 7.093 CV 1 ASSI { 3377} (( segid " " and resid 80 and name HA )) (( segid " " and resid 82 and name HN )) 3.500 1.500 1.500 peak 3377 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.919 ppm2 6.386 CV 1 ASSI { 3378} (( segid " " and resid 51 and name HA )) ( segid " " and resid 49 and name HE% ) 2.800 1.000 1.000 peak 3378 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 5.530 ppm2 6.794 CV 1 ASSI { 2476} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 19 and name HN )) 3.100 1.200 1.200 peak 2476 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.299 ppm2 8.947 CV 1 ASSI { 3385} (( segid " " and resid 65 and name HB2 )) ( segid " " and resid 65 and name HE% ) 3.000 3.000 3.000 peak 3385 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 3.059 ppm2 6.660 CV 1 ASSI { 3357} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HE21)) 2.300 0.700 0.700 peak 3357 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.285 ppm2 6.831 CV 1 ASSI { 3166} (( segid " " and resid 104 and name HA )) (( segid " " and resid 105 and name HN )) 2.800 1.000 1.000 peak 3166 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 4.210 ppm2 7.770 CV 1 ASSI { 2980} (( segid " " and resid 84 and name HA )) (( segid " " and resid 87 and name HN )) 2.800 2.800 3.200 peak 2980 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 3.711 ppm2 7.828 CV 1 ASSI { 3376} (( segid " " and resid 32 and name HN )) ( segid " " and resid 32 and name HD% ) 2.700 0.900 0.900 peak 3376 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 8.921 ppm2 7.633 CV 1 ASSI { 2756} (( segid " " and resid 53 and name HA )) (( segid " " and resid 54 and name HN )) 2.700 0.900 0.900 peak 2756 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 4.148 ppm2 7.050 CV 1 ASSI { 2653} (( segid " " and resid 41 and name HA )) (( segid " " and resid 44 and name HN )) 2.800 2.800 3.200 peak 2653 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 4.214 ppm2 7.640 CV 1 ASSI { 3413} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 9 and name HE21)) 2.500 0.800 0.800 peak 3413 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.736 ppm2 6.789 CV 1 ASSI { 3978} (( segid " " and resid 5 and name HG12)) (( segid " " and resid 9 and name HE21)) 3.200 1.200 1.200 peak 3978 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.252 ppm2 6.789 CV 1 ASSI { 3056} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 93 and name HN )) 2.600 0.800 0.800 peak 3056 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.204 ppm2 7.518 CV 1 ASSI { 4074} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 15 and name HN )) 2.800 1.000 1.000 peak 4074 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.542 ppm2 6.970 CV 1 ASSI { 3389} (( segid " " and resid 55 and name HA )) (( segid " " and resid 57 and name HN )) 3.000 1.100 1.100 peak 3389 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 5.381 ppm2 9.028 CV 1 ASSI { 2642} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 41 and name HN )) 3.100 1.200 1.200 peak 2642 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.980 ppm2 9.124 CV 1 ASSI { 3392} (( segid " " and resid 68 and name HB3 )) (( segid " " and resid 68 and name HE3 )) 3.100 1.200 1.200 peak 3392 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.975 ppm2 7.672 CV 1 ASSI { 3094} (( segid " " and resid 96 and name HA )) (( segid " " and resid 99 and name HN )) 2.900 1.100 1.100 peak 3094 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 3.979 ppm2 7.819 CV 1 ASSI { 3394} ( segid " " and resid 88 and name HG2%) ( segid " " and resid 91 and name HE% ) 2.800 1.000 1.000 peak 3394 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 0.983 ppm2 6.755 CV 1 ASSI { 2411} (( segid " " and resid 9 and name HA )) (( segid " " and resid 12 and name HN )) 2.700 0.900 0.900 peak 2411 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.569 ppm2 8.049 CV 1 ASSI { 3593} (( segid " " and resid 82 and name HA2 )) (( segid " " and resid 68 and name HH2 )) 2.700 0.900 0.900 peak 3593 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.845 ppm2 7.269 CV 1 ASSI { 2775} (( segid " " and resid 56 and name HA )) (( segid " " and resid 57 and name HN )) 2.800 1.000 1.000 peak 2775 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 4.297 ppm2 9.026 CV 1 ASSI { 2598} (( segid " " and resid 35 and name HN )) (( segid " " and resid 34 and name HN )) 2.700 0.900 0.900 peak 2598 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 8.015 ppm2 8.439 CV 1 ASSI { 3402} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HD22)) 2.900 1.100 1.100 peak 3402 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 6.983 ppm2 8.705 CV 1 ASSI { 2553} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 30 and name HN )) 3.100 1.200 1.200 peak 2553 spectrum 1 weight 0.10000E+01 volume 0.23170E-02 ppm1 3.996 ppm2 7.322 CV 1 ASSI { 3403} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 48 and name HN )) 3.000 1.100 1.100 peak 3403 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 0.980 ppm2 8.309 CV 1 ASSI { 3404} (( segid " " and resid 84 and name HA )) (( segid " " and resid 36 and name HN )) 3.000 1.200 1.200 peak 3404 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.719 ppm2 8.039 CV 1 ASSI { 3406} (( segid " " and resid 19 and name HG )) ( segid " " and resid 49 and name HD% ) 3.000 1.100 1.100 peak 3406 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 1.396 ppm2 6.913 CV 1 ASSI { 3408} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HD1 )) 3.100 1.200 1.200 peak 3408 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.196 ppm2 7.300 CV 1 ASSI { 3441} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 62 and name HN )) 3.000 1.100 1.100 peak 3441 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 0.566 ppm2 9.107 CV 1 ASSI { 3409} (( segid " " and resid 78 and name HA1 )) (( segid " " and resid 13 and name HN )) 2.900 2.900 3.100 peak 3409 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.660 ppm2 7.759 CV 1 ASSI { 3405} (( segid " " and resid 100 and name HG12)) (( segid " " and resid 101 and name HN )) 3.100 1.200 1.200 peak 3405 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 1.441 ppm2 8.228 CV 1 ASSI { 2410} (( segid " " and resid 9 and name HA )) (( segid " " and resid 10 and name HN )) 2.800 1.000 1.000 peak 2410 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.569 ppm2 7.880 CV 1 ASSI { 2540} (( segid " " and resid 27 and name HA )) (( segid " " and resid 30 and name HN )) 2.900 2.900 3.100 peak 2540 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 4.606 ppm2 7.322 CV 1 ASSI { 3016} (( segid " " and resid 88 and name HA )) (( segid " " and resid 89 and name HN )) 2.700 0.900 0.900 peak 3016 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.864 ppm2 8.051 CV 1 ASSI { 3412} (( segid " " and resid 99 and name HG )) (( segid " " and resid 97 and name HN )) 2.800 2.800 3.200 peak 3412 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 1.766 ppm2 11.447 CV 1 ASSI { 3160} (( segid " " and resid 103 and name HB )) (( segid " " and resid 104 and name HN )) 2.600 0.900 0.900 peak 3160 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.935 ppm2 8.628 CV 1 ASSI { 2384} (( segid " " and resid 6 and name HA )) (( segid " " and resid 9 and name HN )) 2.800 1.000 1.000 peak 2384 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.989 ppm2 8.411 CV 1 ASSI { 2903} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 76 and name HN )) 2.700 0.900 0.900 peak 2903 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.196 ppm2 9.104 CV 1 ASSI { 3415} (( segid " " and resid 103 and name HB )) ( segid " " and resid 107 and name HD% ) 3.200 1.300 1.300 peak 3415 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.936 ppm2 7.321 CV 1 ASSI { 2725} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 50 and name HN )) 3.300 1.400 1.400 peak 2725 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.067 ppm2 8.171 CV 1 ASSI { 2979} (( segid " " and resid 84 and name HA )) (( segid " " and resid 85 and name HN )) 2.800 1.000 1.000 peak 2979 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.711 ppm2 8.288 CV 1 ASSI { 3419} (( segid " " and resid 83 and name HN )) (( segid " " and resid 68 and name HZ2 )) 2.800 0.900 0.900 peak 3419 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 7.013 ppm2 7.533 CV 1 ASSI { 3422} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 74 and name HN )) 2.800 0.900 0.900 peak 3422 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 -0.208 ppm2 8.458 CV 1 ASSI { 2793} (( segid " " and resid 58 and name HA )) (( segid " " and resid 61 and name HN )) 2.800 1.000 1.000 peak 2793 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.409 ppm2 7.817 CV 1 ASSI { 2783} (( segid " " and resid 57 and name HA )) (( segid " " and resid 60 and name HN )) 2.800 1.000 1.000 peak 2783 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 4.445 ppm2 7.436 CV 1 ASSI { 3425} (( segid " " and resid 92 and name HG2 )) (( segid " " and resid 92 and name HE21)) 2.600 0.800 0.800 peak 3425 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.577 ppm2 6.872 CV 1 ASSI { 3426} (( segid " " and resid 43 and name HB3 )) ( segid " " and resid 91 and name HD% ) 2.600 0.900 0.900 peak 3426 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.569 ppm2 6.908 CV 1 ASSI { 3428} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 35 and name HE22)) 3.000 3.000 3.000 peak 3428 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.879 ppm2 7.090 CV 1 ASSI { 3009} (( segid " " and resid 87 and name HA )) (( segid " " and resid 90 and name HN )) 2.800 2.800 3.200 peak 3009 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.376 ppm2 8.875 CV 1 ASSI { 3232} (( segid " " and resid 112 and name HB3 )) (( segid " " and resid 113 and name HN )) 3.200 1.300 1.300 peak 3232 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.317 ppm2 8.442 CV 1 ASSI { 3432} (( segid " " and resid 17 and name HB )) (( segid " " and resid 48 and name HN )) 2.700 0.900 0.900 peak 3432 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 1.983 ppm2 8.314 CV 1 ASSI { 2855} (( segid " " and resid 69 and name HA )) (( segid " " and resid 70 and name HN )) 2.800 1.000 1.000 peak 2855 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 4.276 ppm2 6.302 CV 1 ASSI { 3102} (( segid " " and resid 97 and name HA )) (( segid " " and resid 98 and name HN )) 2.700 0.900 0.900 peak 3102 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.856 ppm2 6.821 CV 1 ASSI { 3434} (( segid " " and resid 88 and name HA )) ( segid " " and resid 91 and name HE% ) 3.000 3.000 3.000 peak 3434 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.866 ppm2 6.757 CV 1 ASSI { 2678} (( segid " " and resid 44 and name HA1 )) (( segid " " and resid 45 and name HN )) 3.100 1.200 1.200 peak 2678 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.872 ppm2 7.870 CV 1 ASSI { 3365} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 9 and name HN )) 2.800 1.000 1.000 peak 3365 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 0.286 ppm2 8.407 CV 1 ASSI { 3024} (( segid " " and resid 89 and name HA )) (( segid " " and resid 90 and name HN )) 2.800 1.000 1.000 peak 3024 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 4.138 ppm2 8.875 CV 1 ASSI { 3439} (( segid " " and resid 51 and name HN )) ( segid " " and resid 49 and name HE% ) 2.800 1.000 1.000 peak 3439 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 8.930 ppm2 6.789 CV 1 ASSI { 3513} ( segid " " and resid 65 and name HD% ) (( segid " " and resid 66 and name HN )) 2.700 0.900 0.900 peak 3513 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 6.968 ppm2 9.119 CV 1 ASSI { 2956} (( segid " " and resid 81 and name HA )) (( segid " " and resid 82 and name HN )) 2.800 1.000 1.000 peak 2956 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.712 ppm2 6.385 CV 1 ASSI { 3444} (( segid " " and resid 107 and name HB3 )) ( segid " " and resid 107 and name HE% ) 3.100 3.100 2.900 peak 3444 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.414 ppm2 6.791 CV 1 ASSI { 3445} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 90 and name HN )) 2.800 1.000 1.000 peak 3445 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.830 ppm2 8.875 CV 1 ASSI { 2993} (( segid " " and resid 85 and name HB3 )) (( segid " " and resid 86 and name HN )) 2.800 1.000 1.000 peak 2993 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.735 ppm2 7.828 CV 1 ASSI { 3064} (( segid " " and resid 93 and name HA )) (( segid " " and resid 94 and name HN )) 2.800 1.000 1.000 peak 3064 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 4.506 ppm2 7.665 CV 1 ASSI { 2632} (( segid " " and resid 39 and name HA )) (( segid " " and resid 40 and name HN )) 2.800 1.000 1.000 peak 2632 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.288 ppm2 7.707 CV 1 ASSI { 3449} (( segid " " and resid 28 and name HA )) (( segid " " and resid 24 and name HN )) 2.800 1.000 1.000 peak 3449 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 4.667 ppm2 7.198 CV 1 ASSI { 3443} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HD22)) 3.100 1.200 1.200 peak 3443 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.921 ppm2 8.706 CV 1 ASSI { 2768} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 55 and name HN )) 2.800 1.000 1.000 peak 2768 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.285 ppm2 7.015 CV 1 ASSI { 3067} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 94 and name HN )) 3.100 1.200 1.200 peak 3067 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.883 ppm2 7.665 CV 1 ASSI { 3818} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 41 and name HN )) 3.000 1.100 1.100 peak 3818 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.551 ppm2 9.109 CV 1 ASSI { 2978} (( segid " " and resid 84 and name HN )) (( segid " " and resid 85 and name HN )) 2.700 0.900 0.900 peak 2978 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 8.812 ppm2 8.288 CV 1 ASSI { 3456} (( segid " " and resid 38 and name HA )) (( segid " " and resid 38 and name HE21)) 2.500 0.800 0.800 peak 3456 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.931 ppm2 6.759 CV 1 ASSI { 2404} (( segid " " and resid 8 and name HB )) (( segid " " and resid 9 and name HN )) 2.600 0.900 0.900 peak 2404 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.485 ppm2 8.411 CV 1 ASSI { 3112} (( segid " " and resid 98 and name HA )) (( segid " " and resid 99 and name HN )) 2.700 0.900 0.900 peak 3112 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 4.092 ppm2 7.819 CV 1 ASSI { 3427} (( segid " " and resid 53 and name HB2 )) (( segid " " and resid 22 and name HN )) 3.100 1.200 1.200 peak 3427 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.519 ppm2 8.571 CV 1 ASSI { 3471} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 97 and name HE21)) 2.600 0.900 0.900 peak 3471 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.780 ppm2 6.673 CV 1 ASSI { 3034} (( segid " " and resid 90 and name HA )) (( segid " " and resid 91 and name HN )) 2.700 0.900 0.900 peak 3034 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.978 ppm2 8.765 CV 1 ASSI { 3151} (( segid " " and resid 102 and name HB3 )) (( segid " " and resid 103 and name HN )) 2.700 0.900 0.900 peak 3151 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.253 ppm2 8.175 CV 1 ASSI { 3476} (( segid " " and resid 20 and name HN )) ( segid " " and resid 20 and name HD% ) 2.700 0.900 0.900 peak 3476 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 9.309 ppm2 6.926 CV 1 ASSI { 2902} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 76 and name HN )) 3.100 1.200 1.200 peak 2902 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.921 ppm2 9.104 CV 1 ASSI { 2614} (( segid " " and resid 37 and name HA )) (( segid " " and resid 38 and name HN )) 2.700 0.900 0.900 peak 2614 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.500 ppm2 7.761 CV 1 ASSI { 3124} (( segid " " and resid 99 and name HB2 )) (( segid " " and resid 100 and name HN )) 2.700 0.900 0.900 peak 3124 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.021 ppm2 9.068 CV 1 OR { 3124} (( segid " " and resid 99 and name HB3 )) (( segid " " and resid 100 and name HN )) ASSI { 3496} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 77 and name HN )) 2.800 1.000 1.000 peak 3496 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.897 ppm2 10.991 CV 1 ASSI { 2379} (( segid " " and resid 6 and name HN )) (( segid " " and resid 5 and name HN )) 2.700 0.900 0.900 peak 2379 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 7.576 ppm2 8.113 CV 1 ASSI { 3501} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 75 and name HE1 )) 3.100 3.100 2.900 peak 3501 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.231 ppm2 9.998 CV 1 ASSI { 2884} (( segid " " and resid 73 and name HB2 )) (( segid " " and resid 74 and name HN )) 2.900 1.100 1.100 peak 2884 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.143 ppm2 8.458 CV 1 ASSI { 3483} (( segid " " and resid 80 and name HG )) (( segid " " and resid 82 and name HN )) 3.000 1.100 1.100 peak 3483 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.257 ppm2 6.382 CV 1 ASSI { 3484} (( segid " " and resid 67 and name HB3 )) (( segid " " and resid 67 and name HD22)) 3.000 1.100 1.100 peak 3484 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.253 ppm2 6.827 CV 1 ASSI { 3557} ( segid " " and resid 80 and name HD1%) ( segid " " and resid 71 and name HD% ) 2.200 2.200 3.800 peak 3557 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 -0.210 ppm2 7.292 CV 1 ASSI { 3248} ( segid " " and resid 114 and name HB% ) (( segid " " and resid 115 and name HN )) 2.800 0.900 0.900 peak 3248 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.416 ppm2 7.999 CV 1 ASSI { 3485} (( segid " " and resid 92 and name HG3 )) (( segid " " and resid 92 and name HE22)) 3.200 1.200 1.200 peak 3485 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.777 ppm2 7.381 CV 1 ASSI { 3487} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 38 and name HE22)) 3.000 1.100 1.100 peak 3487 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.324 ppm2 7.382 CV 1 ASSI { 2981} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 85 and name HN )) 2.700 0.900 0.900 peak 2981 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.683 ppm2 8.288 CV 1 ASSI { 2832} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 66 and name HN )) 2.700 0.900 0.900 peak 2832 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.172 ppm2 9.128 CV 1 ASSI { 3490} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 66 and name HN )) 2.900 2.900 3.100 peak 3490 spectrum 1 weight 0.10000E+01 volume 0.23379E-02 ppm1 -0.304 ppm2 9.110 CV 1 ASSI { 3075} (( segid " " and resid 94 and name HA1 )) (( segid " " and resid 97 and name HN )) 3.000 1.100 1.100 peak 3075 spectrum 1 weight 0.10000E+01 volume 0.23379E-02 ppm1 3.728 ppm2 11.441 CV 1 ASSI { 3077} (( segid " " and resid 94 and name HA2 )) (( segid " " and resid 97 and name HN )) 3.400 3.400 2.600 peak 3077 spectrum 1 weight 0.10000E+01 volume 0.23379E-02 ppm1 4.212 ppm2 11.441 CV 1 ASSI { 2533} (( segid " " and resid 26 and name HG2 )) (( segid " " and resid 27 and name HN )) 2.800 1.000 1.000 peak 2533 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 1.354 ppm2 7.281 CV 1 ASSI { 2641} (( segid " " and resid 40 and name HA )) (( segid " " and resid 43 and name HN )) 2.700 0.900 0.900 peak 2641 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.871 ppm2 7.723 CV 1 ASSI { 2930} (( segid " " and resid 78 and name HA2 )) (( segid " " and resid 79 and name HN )) 2.900 1.000 1.000 peak 2930 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 4.281 ppm2 7.931 CV 1 ASSI { 3502} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HD21)) 2.800 1.000 1.000 peak 3502 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.914 ppm2 7.395 CV 1 ASSI { 2992} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 86 and name HN )) 2.700 0.900 0.900 peak 2992 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.640 ppm2 7.828 CV 1 ASSI { 3505} (( segid " " and resid 50 and name HN )) ( segid " " and resid 49 and name HD% ) 2.700 0.900 0.900 peak 3505 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 8.176 ppm2 6.913 CV 1 ASSI { 3506} (( segid " " and resid 43 and name HB3 )) ( segid " " and resid 91 and name HE% ) 3.000 1.100 1.100 peak 3506 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.573 ppm2 6.757 CV 1 ASSI { 2799} (( segid " " and resid 59 and name HN )) (( segid " " and resid 60 and name HN )) 2.700 0.900 0.900 peak 2799 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 8.222 ppm2 7.436 CV 1 ASSI { 2811} (( segid " " and resid 63 and name HA )) (( segid " " and resid 64 and name HN )) 2.700 0.900 0.900 peak 2811 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 4.562 ppm2 7.275 CV 1 ASSI { 3500} (( segid " " and resid 75 and name HE1 )) ( segid " " and resid 20 and name HD% ) 2.700 0.900 0.900 peak 3500 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 9.998 ppm2 6.926 CV 1 ASSI { 2662} ( segid " " and resid 42 and name HB% ) (( segid " " and resid 43 and name HN )) 2.700 0.900 0.900 peak 2662 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 1.671 ppm2 7.723 CV 1 ASSI { 2502} (( segid " " and resid 21 and name HA )) (( segid " " and resid 22 and name HN )) 2.700 0.900 0.900 peak 2502 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 5.075 ppm2 8.571 CV 1 ASSI { 3510} (( segid " " and resid 49 and name HB2 )) ( segid " " and resid 49 and name HE% ) 3.100 1.200 1.200 peak 3510 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.808 ppm2 6.793 CV 1 ASSI { 2401} (( segid " " and resid 8 and name HN )) (( segid " " and resid 9 and name HN )) 2.700 0.900 0.900 peak 2401 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 7.969 ppm2 8.411 CV 1 ASSI { 3101} (( segid " " and resid 97 and name HN )) (( segid " " and resid 98 and name HN )) 2.600 0.900 0.900 peak 3101 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 11.441 ppm2 6.821 CV 1 ASSI { 2434} (( segid " " and resid 12 and name HA )) (( segid " " and resid 13 and name HN )) 2.700 0.900 0.900 peak 2434 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.526 ppm2 7.739 CV 1 ASSI { 2671} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 44 and name HN )) 2.800 1.000 1.000 peak 2671 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.571 ppm2 7.640 CV 1 ASSI { 2562} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 31 and name HN )) 3.000 1.100 1.100 peak 2562 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.858 ppm2 9.018 CV 1 ASSI { 3455} (( segid " " and resid 73 and name HB2 )) (( segid " " and resid 75 and name HE1 )) 2.600 0.900 0.900 peak 3455 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.143 ppm2 9.998 CV 1 ASSI { 3525} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 104 and name HN )) 2.800 1.000 1.000 peak 3525 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 1.391 ppm2 8.628 CV 1 ASSI { 2982} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 85 and name HN )) 2.800 1.000 1.000 peak 2982 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.124 ppm2 8.288 CV 1 ASSI { 3521} (( segid " " and resid 75 and name HA )) (( segid " " and resid 81 and name HN )) 2.800 1.000 1.000 peak 3521 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 5.080 ppm2 9.023 CV 1 ASSI { 2707} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 48 and name HN )) 3.400 1.400 1.400 peak 2707 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.930 ppm2 8.312 CV 1 ASSI { 2810} (( segid " " and resid 61 and name HA )) (( segid " " and resid 62 and name HN )) 2.800 1.000 1.000 peak 2810 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 4.562 ppm2 9.107 CV 1 ASSI { 3522} (( segid " " and resid 20 and name HA )) (( segid " " and resid 50 and name HN )) 2.700 0.900 0.900 peak 3522 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 5.151 ppm2 8.171 CV 1 ASSI { 3400} (( segid " " and resid 89 and name HB2 )) (( segid " " and resid 90 and name HN )) 3.500 1.500 1.500 peak 3400 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.103 ppm2 8.875 CV 1 ASSI { 2633} (( segid " " and resid 39 and name HA )) (( segid " " and resid 42 and name HN )) 2.800 1.000 1.000 peak 2633 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.288 ppm2 7.520 CV 1 ASSI { 3242} (( segid " " and resid 114 and name HN )) (( segid " " and resid 113 and name HN )) 2.700 0.900 0.900 peak 3242 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 8.168 ppm2 8.442 CV 1 ASSI { 3524} ( segid " " and resid 81 and name HG1%) (( segid " " and resid 82 and name HN )) 2.900 1.000 1.000 peak 3524 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 0.686 ppm2 6.389 CV 1 ASSI { 2415} (( segid " " and resid 10 and name HN )) (( segid " " and resid 9 and name HN )) 2.700 0.900 0.900 peak 2415 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 7.880 ppm2 8.411 CV 1 ASSI { 3122} (( segid " " and resid 99 and name HA )) (( segid " " and resid 100 and name HN )) 2.800 1.000 1.000 peak 3122 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 4.309 ppm2 9.068 CV 1 ASSI { 3046} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 92 and name HN )) 3.200 1.300 1.300 peak 3046 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.058 ppm2 8.748 CV 1 ASSI { 3202} (( segid " " and resid 108 and name HA )) (( segid " " and resid 109 and name HN )) 2.700 0.900 0.900 peak 3202 spectrum 1 weight 0.10000E+01 volume 0.26734E-02 ppm1 4.372 ppm2 8.472 CV 1 ASSI { 2378} (( segid " " and resid 5 and name HB )) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 2378 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.796 ppm2 7.576 CV 1 ASSI { 3054} (( segid " " and resid 92 and name HA )) (( segid " " and resid 93 and name HN )) 2.800 1.000 1.000 peak 3054 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.925 ppm2 7.518 CV 1 ASSI { 3528} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 3528 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 0.736 ppm2 7.572 CV 1 ASSI { 3185} (( segid " " and resid 106 and name HD3 )) (( segid " " and resid 107 and name HN )) 2.600 0.900 0.900 peak 3185 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.759 ppm2 7.253 CV 1 ASSI { 3530} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 35 and name HE22)) 2.700 0.900 0.900 peak 3530 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.666 ppm2 7.066 CV 1 ASSI { 4076} (( segid " " and resid 100 and name HA )) (( segid " " and resid 101 and name HN )) 2.700 0.900 0.900 peak 4076 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.751 ppm2 8.228 CV 1 ASSI { 2421} (( segid " " and resid 10 and name HA )) (( segid " " and resid 13 and name HN )) 2.700 2.700 3.300 peak 2421 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 4.008 ppm2 7.739 CV 1 ASSI { 3531} ( segid " " and resid 50 and name HG1%) (( segid " " and resid 51 and name HN )) 2.700 0.900 0.900 peak 3531 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 0.489 ppm2 8.931 CV 1 ASSI { 2847} (( segid " " and resid 67 and name HB2 )) (( segid " " and resid 68 and name HN )) 3.500 1.500 1.500 peak 2847 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.757 ppm2 7.556 CV 1 ASSI { 3533} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 75 and name HE3 )) 2.900 1.000 1.000 peak 3533 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 -0.310 ppm2 7.038 CV 1 ASSI { 2848} (( segid " " and resid 67 and name HB3 )) (( segid " " and resid 68 and name HN )) 2.900 1.000 1.000 peak 2848 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.250 ppm2 7.556 CV 1 ASSI { 3614} ( segid " " and resid 18 and name HD1%) ( segid " " and resid 20 and name HE% ) 3.100 1.200 1.200 peak 3614 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 0.204 ppm2 6.322 CV 1 ASSI { 2534} (( segid " " and resid 26 and name HG3 )) (( segid " " and resid 27 and name HN )) 2.600 0.900 0.900 peak 2534 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.386 ppm2 7.281 CV 1 ASSI { 3540} ( segid " " and resid 87 and name HG1%) (( segid " " and resid 88 and name HN )) 2.800 1.000 1.000 peak 3540 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 0.795 ppm2 8.502 CV 1 OR { 3540} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 88 and name HN )) ASSI { 2625} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 39 and name HN )) 3.200 1.300 1.300 peak 2625 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.085 ppm2 7.184 CV 1 ASSI { 2921} (( segid " " and resid 77 and name HB3 )) (( segid " " and resid 78 and name HN )) 2.700 0.900 0.900 peak 2921 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.504 ppm2 9.098 CV 1 ASSI { 3025} (( segid " " and resid 89 and name HA )) (( segid " " and resid 92 and name HN )) 2.700 0.900 0.900 peak 3025 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 4.138 ppm2 8.748 CV 1 ASSI { 3548} ( segid " " and resid 88 and name HG2%) (( segid " " and resid 92 and name HE21)) 2.800 1.000 1.000 peak 3548 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 0.979 ppm2 6.871 CV 1 ASSI { 3549} (( segid " " and resid 68 and name HB3 )) (( segid " " and resid 68 and name HD1 )) 2.700 0.900 0.900 peak 3549 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.977 ppm2 7.396 CV 1 ASSI { 3550} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HE22)) 3.100 1.200 1.200 peak 3550 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.228 ppm2 7.149 CV 1 ASSI { 3084} (( segid " " and resid 95 and name HA )) (( segid " " and resid 98 and name HN )) 2.800 1.000 1.000 peak 3084 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 4.191 ppm2 6.821 CV 1 ASSI { 2395} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 8 and name HN )) 2.900 1.000 1.000 peak 2395 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.018 ppm2 7.969 CV 1 ASSI { 3588} ( segid " " and resid 70 and name HG2%) (( segid " " and resid 71 and name HN )) 3.400 1.500 1.500 peak 3588 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.021 ppm2 8.721 CV 1 ASSI { 3201} (( segid " " and resid 108 and name HN )) (( segid " " and resid 109 and name HN )) 3.100 1.200 1.200 peak 3201 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 7.530 ppm2 8.472 CV 1 ASSI { 3560} ( segid " " and resid 100 and name HG2%) (( segid " " and resid 101 and name HN )) 2.900 1.000 1.000 peak 3560 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.976 ppm2 8.228 CV 1 ASSI { 3563} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HD21)) 2.600 0.800 0.800 peak 3563 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.906 ppm2 7.401 CV 1 ASSI { 3569} (( segid " " and resid 6 and name HA )) (( segid " " and resid 5 and name HN )) 3.100 3.100 2.900 peak 3569 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.009 ppm2 8.109 CV 1 ASSI { 3602} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 88 and name HN )) 3.100 1.200 1.200 peak 3602 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.826 ppm2 8.501 CV 1 ASSI { 3140} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 102 and name HN )) 3.300 1.400 1.400 peak 3140 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.953 ppm2 8.564 CV 1 ASSI { 3570} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 97 and name HE22)) 2.900 1.100 1.100 peak 3570 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.799 ppm2 7.210 CV 1 ASSI { 2420} (( segid " " and resid 10 and name HA )) (( segid " " and resid 11 and name HN )) 2.800 0.900 0.900 peak 2420 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.008 ppm2 7.929 CV 1 ASSI { 2521} (( segid " " and resid 23 and name HA2 )) (( segid " " and resid 24 and name HN )) 3.200 1.300 1.300 peak 2521 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.406 ppm2 7.196 CV 1 ASSI { 3012} (( segid " " and resid 88 and name HN )) (( segid " " and resid 87 and name HN )) 2.700 0.900 0.900 peak 3012 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 8.505 ppm2 7.828 CV 1 ASSI { 3044} (( segid " " and resid 91 and name HA )) (( segid " " and resid 92 and name HN )) 2.700 0.900 0.900 peak 3044 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.621 ppm2 8.748 CV 1 ASSI { 3571} (( segid " " and resid 92 and name HG2 )) (( segid " " and resid 92 and name HE22)) 3.400 1.400 1.400 peak 3571 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.577 ppm2 7.388 CV 1 ASSI { 2706} (( segid " " and resid 47 and name HB2 )) (( segid " " and resid 48 and name HN )) 2.600 0.800 0.800 peak 2706 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.835 ppm2 8.312 CV 1 ASSI { 3053} (( segid " " and resid 92 and name HN )) (( segid " " and resid 93 and name HN )) 2.600 0.900 0.900 peak 3053 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 8.748 ppm2 7.518 CV 1 ASSI { 3576} (( segid " " and resid 106 and name HA )) (( segid " " and resid 106 and name HN )) 2.700 0.900 0.900 peak 3576 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.939 ppm2 7.565 CV 1 ASSI { 3578} (( segid " " and resid 52 and name HA )) (( segid " " and resid 54 and name HN )) 2.700 0.900 0.900 peak 3578 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.910 ppm2 7.050 CV 1 ASSI { 2607} (( segid " " and resid 36 and name HA )) (( segid " " and resid 37 and name HN )) 2.700 0.900 0.900 peak 2607 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.958 ppm2 8.183 CV 1 ASSI { 3579} ( segid " " and resid 88 and name HG2%) (( segid " " and resid 89 and name HN )) 2.800 1.000 1.000 peak 3579 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.982 ppm2 8.047 CV 1 ASSI { 3584} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 18 and name HN )) 2.800 0.900 0.900 peak 3584 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.979 ppm2 9.358 CV 1 ASSI { 2802} (( segid " " and resid 60 and name HN )) (( segid " " and resid 61 and name HN )) 2.700 0.900 0.900 peak 2802 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 7.436 ppm2 7.817 CV 1 ASSI { 2796} (( segid " " and resid 59 and name HN )) (( segid " " and resid 58 and name HN )) 2.600 0.900 0.900 peak 2796 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 8.222 ppm2 7.759 CV 1 ASSI { 2765} (( segid " " and resid 54 and name HA )) (( segid " " and resid 55 and name HN )) 2.800 1.000 1.000 peak 2765 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.586 ppm2 7.015 CV 1 ASSI { 2823} (( segid " " and resid 64 and name HB3 )) (( segid " " and resid 65 and name HN )) 3.100 1.200 1.200 peak 2823 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.043 ppm2 7.920 CV 1 ASSI { 3035} (( segid " " and resid 90 and name HA )) (( segid " " and resid 93 and name HN )) 2.800 1.000 1.000 peak 3035 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.978 ppm2 7.518 CV 1 ASSI { 3592} (( segid " " and resid 28 and name HB2 )) ( segid " " and resid 49 and name HE% ) 2.800 1.000 1.000 peak 3592 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.935 ppm2 6.791 CV 1 ASSI { 3594} ( segid " " and resid 91 and name HD% ) (( segid " " and resid 92 and name HN )) 2.800 0.900 0.900 peak 3594 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 6.913 ppm2 8.755 CV 1 ASSI { 2573} (( segid " " and resid 31 and name HA2 )) (( segid " " and resid 34 and name HN )) 2.800 2.800 3.200 peak 2573 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.908 ppm2 8.439 CV 1 ASSI { 2615} (( segid " " and resid 37 and name HA )) (( segid " " and resid 40 and name HN )) 2.800 1.000 1.000 peak 2615 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.500 ppm2 7.707 CV 1 ASSI { 3015} (( segid " " and resid 88 and name HN )) (( segid " " and resid 89 and name HN )) 2.700 0.900 0.900 peak 3015 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 8.505 ppm2 8.051 CV 1 ASSI { 2683} (( segid " " and resid 45 and name HN )) (( segid " " and resid 44 and name HN )) 3.100 1.200 1.200 peak 2683 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 7.877 ppm2 7.642 CV 1 ASSI { 2839} ( segid " " and resid 66 and name HB% ) (( segid " " and resid 67 and name HN )) 2.700 0.900 0.900 peak 2839 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.860 ppm2 7.676 CV 1 ASSI { 3597} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 75 and name HZ3 )) 2.800 1.000 1.000 peak 3597 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 -0.308 ppm2 7.210 CV 1 ASSI { 4064} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HN )) 3.100 1.200 1.200 peak 4064 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.677 ppm2 7.485 CV 1 ASSI { 3595} (( segid " " and resid 49 and name HA )) (( segid " " and resid 19 and name HN )) 2.600 0.800 0.800 peak 3595 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 5.835 ppm2 8.947 CV 1 ASSI { 2519} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 24 and name HN )) 2.600 0.900 0.900 peak 2519 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.765 ppm2 7.196 CV 1 ASSI { 3599} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 77 and name HN )) 3.100 1.200 1.200 peak 3599 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.024 ppm2 10.993 CV 1 ASSI { 3104} (( segid " " and resid 97 and name HB2 )) (( segid " " and resid 98 and name HN )) 2.800 1.000 1.000 peak 3104 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.971 ppm2 6.821 CV 1 ASSI { 3615} ( segid " " and resid 58 and name HD1%) ( segid " " and resid 20 and name HE% ) 2.200 2.200 3.800 peak 3615 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.954 ppm2 6.322 CV 1 ASSI { 3167} (( segid " " and resid 104 and name HA )) (( segid " " and resid 107 and name HN )) 2.800 1.000 1.000 peak 3167 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.210 ppm2 7.253 CV 1 ASSI { 3604} ( segid " " and resid 37 and name HG1%) (( segid " " and resid 38 and name HE22)) 2.700 0.900 0.900 peak 3604 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.979 ppm2 7.382 CV 1 ASSI { 3098} (( segid " " and resid 97 and name HN )) (( segid " " and resid 96 and name HN )) 2.700 0.900 0.900 peak 3098 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 11.441 ppm2 7.287 CV 1 ASSI { 3523} (( segid " " and resid 54 and name HN )) (( segid " " and resid 52 and name HN )) 2.700 0.900 0.900 peak 3523 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 7.050 ppm2 9.722 CV 1 ASSI { 3113} (( segid " " and resid 98 and name HA )) (( segid " " and resid 101 and name HN )) 2.800 1.000 1.000 peak 3113 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.092 ppm2 8.228 CV 1 ASSI { 3148} (( segid " " and resid 102 and name HA )) (( segid " " and resid 103 and name HN )) 2.800 1.000 1.000 peak 3148 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.104 ppm2 8.175 CV 1 ASSI { 2531} (( segid " " and resid 26 and name HA )) (( segid " " and resid 27 and name HN )) 2.800 1.000 1.000 peak 2531 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.126 ppm2 7.281 CV 1 ASSI { 3138} (( segid " " and resid 101 and name HA )) (( segid " " and resid 102 and name HN )) 2.800 1.000 1.000 peak 3138 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.050 ppm2 8.564 CV 1 ASSI { 3639} (( segid " " and resid 52 and name HG13)) (( segid " " and resid 54 and name HN )) 3.100 3.100 2.900 peak 3639 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 1.558 ppm2 7.050 CV 1 ASSI { 2814} (( segid " " and resid 62 and name HN )) (( segid " " and resid 61 and name HN )) 2.700 0.900 0.900 peak 2814 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 9.107 ppm2 7.817 CV 1 ASSI { 3158} (( segid " " and resid 103 and name HA )) (( segid " " and resid 104 and name HN )) 2.800 1.000 1.000 peak 3158 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.283 ppm2 8.628 CV 1 ASSI { 2643} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 41 and name HN )) 2.600 0.800 0.800 peak 2643 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 1.069 ppm2 9.124 CV 1 ASSI { 3017} (( segid " " and resid 88 and name HA )) (( segid " " and resid 91 and name HN )) 3.000 1.100 1.100 peak 3017 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.864 ppm2 8.765 CV 1 ASSI { 3619} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 38 and name HE22)) 3.000 1.100 1.100 peak 3619 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 2.462 ppm2 7.382 CV 1 ASSI { 3620} (( segid " " and resid 49 and name HN )) ( segid " " and resid 49 and name HD% ) 2.700 0.900 0.900 peak 3620 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 8.307 ppm2 6.911 CV 1 ASSI { 2652} (( segid " " and resid 41 and name HA )) (( segid " " and resid 42 and name HN )) 2.800 1.000 1.000 peak 2652 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.214 ppm2 7.520 CV 1 ASSI { 3627} (( segid " " and resid 52 and name HG12)) (( segid " " and resid 21 and name HN )) 2.900 1.000 1.000 peak 3627 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 0.912 ppm2 9.463 CV 1 ASSI { 2660} (( segid " " and resid 42 and name HA )) (( segid " " and resid 43 and name HN )) 2.800 1.000 1.000 peak 2660 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.298 ppm2 7.724 CV 1 ASSI { 2955} (( segid " " and resid 81 and name HN )) (( segid " " and resid 82 and name HN )) 2.500 0.800 0.800 peak 2955 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 9.023 ppm2 6.385 CV 1 ASSI { 3629} ( segid " " and resid 50 and name HG2%) (( segid " " and resid 51 and name HN )) 3.300 1.400 1.400 peak 3629 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 0.824 ppm2 8.929 CV 1 ASSI { 3611} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 75 and name HE1 )) 2.700 0.900 0.900 peak 3611 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 -0.208 ppm2 9.998 CV 1 ASSI { 2958} (( segid " " and resid 81 and name HB )) (( segid " " and resid 82 and name HN )) 2.600 0.900 0.900 peak 2958 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 1.558 ppm2 6.383 CV 1 ASSI { 3023} (( segid " " and resid 89 and name HN )) (( segid " " and resid 90 and name HN )) 2.700 0.900 0.900 peak 3023 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 8.051 ppm2 8.875 CV 1 ASSI { 3085} (( segid " " and resid 95 and name HB2 )) (( segid " " and resid 96 and name HN )) 2.600 0.900 0.900 peak 3085 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 1.985 ppm2 7.287 CV 1 ASSI { 2785} (( segid " " and resid 57 and name HB3 )) (( segid " " and resid 58 and name HN )) 2.800 1.000 1.000 peak 2785 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 2.839 ppm2 7.759 CV 1 ASSI { 3646} (( segid " " and resid 75 and name HE1 )) (( segid " " and resid 75 and name HZ2 )) 2.700 0.900 0.900 peak 3646 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 9.998 ppm2 7.403 CV 1 ASSI { 2613} (( segid " " and resid 37 and name HN )) (( segid " " and resid 38 and name HN )) 2.700 0.900 0.900 peak 2613 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 8.183 ppm2 7.761 CV 1 ASSI { 3631} ( segid " " and resid 47 and name HD% ) (( segid " " and resid 48 and name HN )) 2.700 0.900 0.900 peak 3631 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 7.288 ppm2 8.316 CV 1 ASSI { 3635} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 81 and name HN )) 2.700 0.900 0.900 peak 3635 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 -0.208 ppm2 9.025 CV 1 ASSI { 2822} (( segid " " and resid 64 and name HB2 )) (( segid " " and resid 65 and name HN )) 2.600 0.900 0.900 peak 2822 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 1.985 ppm2 7.920 CV 1 ASSI { 3211} (( segid " " and resid 109 and name HB2 )) (( segid " " and resid 110 and name HN )) 2.700 0.900 0.900 peak 3211 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.911 ppm2 8.500 CV 1 ASSI { 4112} (( segid " " and resid 59 and name HB3 )) (( segid " " and resid 59 and name HN )) 2.700 0.900 0.900 peak 4112 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 2.063 ppm2 8.222 CV 1 ASSI { 2602} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HN )) 2.700 0.900 0.900 peak 2602 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 2.670 ppm2 8.015 CV 1 ASSI { 3162} (( segid " " and resid 104 and name HN )) (( segid " " and resid 103 and name HN )) 2.700 0.900 0.900 peak 3162 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 8.633 ppm2 8.175 CV 1 ASSI { 3650} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.700 0.900 0.900 peak 3650 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.751 ppm2 7.290 CV 1 ASSI { 3651} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 35 and name HE21)) 2.800 1.000 1.000 peak 3651 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 0.730 ppm2 6.712 CV 1 ASSI { 3825} ( segid " " and resid 19 and name HD2%) ( segid " " and resid 47 and name HE% ) 2.600 0.900 0.900 peak 3825 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 1.064 ppm2 7.093 CV 1 ASSI { 4072} (( segid " " and resid 72 and name HB3 )) (( segid " " and resid 73 and name HN )) 3.000 1.100 1.100 peak 4072 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 2.672 ppm2 9.082 CV 1 ASSI { 3221} (( segid " " and resid 110 and name HB2 )) (( segid " " and resid 111 and name HN )) 2.800 2.800 3.200 peak 3221 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 1.940 ppm2 8.414 CV 1 ASSI { 3129} (( segid " " and resid 100 and name HN )) (( segid " " and resid 101 and name HN )) 2.700 0.900 0.900 peak 3129 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 9.068 ppm2 8.228 CV 1 ASSI { 3147} (( segid " " and resid 102 and name HN )) (( segid " " and resid 103 and name HN )) 2.700 0.900 0.900 peak 3147 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 8.564 ppm2 8.175 CV 1 ASSI { 3047} (( segid " " and resid 91 and name HB3 )) (( segid " " and resid 92 and name HN )) 2.600 0.800 0.800 peak 3047 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.364 ppm2 8.748 CV 1 ASSI { 2541} (( segid " " and resid 28 and name HA )) (( segid " " and resid 29 and name HN )) 2.700 0.900 0.900 peak 2541 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 4.670 ppm2 8.705 CV 1 ASSI { 4085} (( segid " " and resid 32 and name HN )) (( segid " " and resid 33 and name HN )) 2.700 0.900 0.900 peak 4085 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 8.923 ppm2 9.678 CV 1 ASSI { 3192} (( segid " " and resid 107 and name HA )) (( segid " " and resid 108 and name HN )) 2.800 1.000 1.000 peak 3192 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 4.654 ppm2 7.530 CV 1 ASSI { 3001} (( segid " " and resid 86 and name HA )) (( segid " " and resid 89 and name HN )) 2.800 1.000 1.000 peak 3001 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.944 ppm2 8.051 CV 1 ASSI { 3132} (( segid " " and resid 100 and name HB )) (( segid " " and resid 101 and name HN )) 2.700 0.900 0.900 peak 3132 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 2.167 ppm2 8.228 CV 1 ASSI { 3719} (( segid " " and resid 98 and name HN )) (( segid " " and resid 100 and name HN )) 2.800 1.000 1.000 peak 3719 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 6.825 ppm2 9.068 CV 1 ASSI { 3674} ( segid " " and resid 5 and name HD1%) ( segid " " and resid 65 and name HE% ) 3.200 3.200 2.800 peak 3674 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.803 ppm2 6.663 CV 1 ASSI { 3182} (( segid " " and resid 106 and name HA )) (( segid " " and resid 107 and name HN )) 2.700 0.900 0.900 peak 3182 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.972 ppm2 7.253 CV 1 ASSI { 3677} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 19 and name HN )) 2.700 0.900 0.900 peak 3677 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.204 ppm2 8.947 CV 1 ASSI { 2803} (( segid " " and resid 60 and name HA )) (( segid " " and resid 61 and name HN )) 2.700 0.900 0.900 peak 2803 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 4.345 ppm2 7.817 CV 1 ASSI { 3678} (( segid " " and resid 46 and name HA )) ( segid " " and resid 47 and name HD% ) 2.700 0.900 0.900 peak 3678 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 4.248 ppm2 7.279 CV 1 ASSI { 2995} (( segid " " and resid 86 and name HN )) (( segid " " and resid 85 and name HN )) 2.700 0.900 0.900 peak 2995 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 7.828 ppm2 8.288 CV 1 ASSI { 2813} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 62 and name HN )) 3.000 1.100 1.100 peak 2813 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 2.028 ppm2 9.107 CV 1 ASSI { 3137} (( segid " " and resid 101 and name HN )) (( segid " " and resid 102 and name HN )) 2.700 0.900 0.900 peak 3137 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 8.228 ppm2 8.564 CV 1 ASSI { 2608} (( segid " " and resid 36 and name HA )) (( segid " " and resid 39 and name HN )) 2.700 0.900 0.900 peak 2608 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.958 ppm2 7.184 CV 1 ASSI { 3683} (( segid " " and resid 98 and name HA )) (( segid " " and resid 97 and name HN )) 3.100 3.100 2.900 peak 3683 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 4.095 ppm2 11.439 CV 1 ASSI { 3212} (( segid " " and resid 109 and name HB3 )) (( segid " " and resid 110 and name HN )) 2.800 1.000 1.000 peak 3212 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.941 ppm2 8.500 CV 1 ASSI { 2689} (( segid " " and resid 100 and name HG12)) (( segid " " and resid 100 and name HN )) 2.600 0.800 0.800 peak 2689 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 1.471 ppm2 9.059 CV 1 ASSI { 2734} (( segid " " and resid 50 and name HB )) (( segid " " and resid 51 and name HN )) 3.000 1.200 1.200 peak 2734 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 1.704 ppm2 8.925 CV 1 ASSI { 3115} (( segid " " and resid 98 and name HB3 )) (( segid " " and resid 99 and name HN )) 2.800 1.000 1.000 peak 3115 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 2.167 ppm2 7.819 CV 1 ASSI { 3027} (( segid " " and resid 89 and name HB3 )) (( segid " " and resid 90 and name HN )) 2.600 0.800 0.800 peak 3027 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 2.216 ppm2 8.875 CV 1 ASSI { 3697} ( segid " " and resid 86 and name HD1%) (( segid " " and resid 86 and name HN )) 2.800 1.000 1.000 peak 3697 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.889 ppm2 7.822 CV 1 ASSI { 2413} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 10 and name HN )) 2.900 1.000 1.000 peak 2413 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 2.135 ppm2 7.880 CV 1 ASSI { 3701} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 59 and name HN )) 2.900 1.000 1.000 peak 3701 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 2.535 ppm2 8.222 CV 1 ASSI { 3976} (( segid " " and resid 86 and name HB )) (( segid " " and resid 85 and name HN )) 3.000 3.000 3.000 peak 3976 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 1.630 ppm2 8.286 CV 1 ASSI { 2582} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.900 1.000 1.000 peak 2582 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 3.478 ppm2 9.674 CV 1 ASSI { 2837} (( segid " " and resid 66 and name HN )) (( segid " " and resid 68 and name HE3 )) 3.300 3.300 2.700 peak 2837 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 9.128 ppm2 7.676 CV 1 ASSI { 2945} (( segid " " and resid 80 and name HA )) (( segid " " and resid 81 and name HN )) 2.600 0.800 0.800 peak 2945 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 2.917 ppm2 9.023 CV 1 ASSI { 3033} (( segid " " and resid 90 and name HN )) (( segid " " and resid 91 and name HN )) 2.700 0.900 0.900 peak 3033 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 8.875 ppm2 8.765 CV 1 ASSI { 2639} (( segid " " and resid 40 and name HN )) (( segid " " and resid 41 and name HN )) 2.700 0.900 0.900 peak 2639 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 7.707 ppm2 9.124 CV 1 ASSI { 3715} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 82 and name HN )) 2.800 1.000 1.000 peak 3715 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 -0.209 ppm2 6.382 CV 1 ASSI { 2622} (( segid " " and resid 38 and name HA )) (( segid " " and resid 39 and name HN )) 2.700 0.900 0.900 peak 2622 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 3.966 ppm2 7.184 CV 1 ASSI { 3704} (( segid " " and resid 73 and name HB3 )) (( segid " " and resid 68 and name HE1 )) 2.900 2.900 3.100 peak 3704 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 2.237 ppm2 9.592 CV 1 ASSI { 2750} (( segid " " and resid 52 and name HB )) (( segid " " and resid 53 and name HN )) 2.700 0.900 0.900 peak 2750 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 1.548 ppm2 9.104 CV 1 ASSI { 3037} (( segid " " and resid 90 and name HB3 )) (( segid " " and resid 91 and name HN )) 2.900 1.100 1.100 peak 3037 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 2.890 ppm2 8.765 CV 1 ASSI { 3728} ( segid " " and resid 47 and name HD% ) (( segid " " and resid 47 and name HN )) 2.700 0.900 0.900 peak 3728 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 7.286 ppm2 7.824 CV 1 ASSI { 3729} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 55 and name HD21)) 2.800 1.000 1.000 peak 3729 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 0.823 ppm2 7.604 CV 1 ASSI { 3730} (( segid " " and resid 68 and name HE1 )) (( segid " " and resid 68 and name HZ2 )) 2.700 0.900 0.900 peak 3730 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 9.594 ppm2 7.533 CV 1 ASSI { 3079} (( segid " " and resid 95 and name HN )) (( segid " " and resid 94 and name HN )) 2.700 0.900 0.900 peak 3079 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 7.920 ppm2 7.665 CV 1 ASSI { 3121} (( segid " " and resid 99 and name HN )) (( segid " " and resid 100 and name HN )) 2.600 0.900 0.900 peak 3121 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 7.819 ppm2 9.068 CV 1 ASSI { 3656} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 75 and name HZ3 )) 2.800 1.000 1.000 peak 3656 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 0.826 ppm2 7.215 CV 1 ASSI { 3086} (( segid " " and resid 95 and name HB3 )) (( segid " " and resid 96 and name HN )) 3.000 1.100 1.100 peak 3086 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.021 ppm2 7.287 CV 1 ASSI { 3745} (( segid " " and resid 9 and name HA )) (( segid " " and resid 11 and name HN )) 2.800 1.000 1.000 peak 3745 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 3.572 ppm2 7.923 CV 1 ASSI { 2495} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 21 and name HN )) 2.800 1.000 1.000 peak 2495 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 3.238 ppm2 9.463 CV 1 ASSI { 3174} (( segid " " and resid 105 and name HA )) (( segid " " and resid 106 and name HN )) 2.800 1.000 1.000 peak 3174 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 4.134 ppm2 7.565 CV 1 ASSI { 3739} (( segid " " and resid 50 and name HB )) (( segid " " and resid 21 and name HN )) 3.000 1.100 1.100 peak 3739 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 1.704 ppm2 9.463 CV 1 ASSI { 3726} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 18 and name HN )) 2.800 2.800 3.200 peak 3726 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 0.333 ppm2 9.358 CV 1 ASSI { 4083} (( segid " " and resid 33 and name HA )) (( segid " " and resid 33 and name HN )) 2.700 0.900 0.900 peak 4083 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 4.545 ppm2 9.675 CV 1 ASSI { 2749} (( segid " " and resid 52 and name HA )) (( segid " " and resid 55 and name HN )) 2.600 0.900 0.900 peak 2749 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 3.913 ppm2 7.015 CV 1 ASSI { 3667} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 75 and name HE1 )) 2.700 0.900 0.900 peak 3667 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 -0.304 ppm2 9.998 CV 1 ASSI { 2947} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 81 and name HN )) 3.100 1.200 1.200 peak 2947 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 -0.466 ppm2 9.023 CV 1 ASSI { 2609} ( segid " " and resid 36 and name HB% ) (( segid " " and resid 37 and name HN )) 2.700 0.900 0.900 peak 2609 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 1.424 ppm2 8.183 CV 1 ASSI { 3698} (( segid " " and resid 89 and name HG2 )) (( segid " " and resid 90 and name HN )) 2.800 1.000 1.000 peak 3698 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 2.298 ppm2 8.875 CV 1 ASSI { 2990} (( segid " " and resid 85 and name HA )) (( segid " " and resid 86 and name HN )) 2.800 1.000 1.000 peak 2990 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.320 ppm2 7.828 CV 1 ASSI { 2449} (( segid " " and resid 14 and name HA )) (( segid " " and resid 15 and name HN )) 2.800 1.000 1.000 peak 2449 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.154 ppm2 6.973 CV 1 ASSI { 3204} (( segid " " and resid 108 and name HB3 )) (( segid " " and resid 109 and name HN )) 2.600 0.900 0.900 peak 3204 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 1.925 ppm2 8.472 CV 1 OR { 3204} (( segid " " and resid 108 and name HB2 )) (( segid " " and resid 109 and name HN )) ASSI { 3772} ( segid " " and resid 50 and name HG1%) (( segid " " and resid 15 and name HD22)) 2.900 2.900 3.100 peak 3772 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 0.492 ppm2 8.701 CV 1 ASSI { 3773} (( segid " " and resid 75 and name HH2 )) (( segid " " and resid 75 and name HE1 )) 3.000 3.000 3.000 peak 3773 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 7.177 ppm2 9.998 CV 1 OR { 3773} (( segid " " and resid 75 and name HZ3 )) (( segid " " and resid 75 and name HE1 )) ASSI { 3984} (( segid " " and resid 19 and name HG )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 3984 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 1.396 ppm2 9.300 CV 1 ASSI { 3824} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 106 and name HN )) 3.100 3.100 2.900 peak 3824 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 2.677 ppm2 7.565 CV 1 ASSI { 2918} (( segid " " and resid 77 and name HA )) (( segid " " and resid 78 and name HN )) 2.700 0.900 0.900 peak 2918 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.519 ppm2 9.098 CV 1 ASSI { 3149} (( segid " " and resid 102 and name HA )) (( segid " " and resid 105 and name HN )) 2.800 2.800 3.200 peak 3149 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.104 ppm2 7.770 CV 1 ASSI { 3897} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 20 and name HD% ) 2.700 2.700 3.300 peak 3897 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 -0.304 ppm2 6.933 CV 1 ASSI { 3706} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 21 and name HN )) 2.700 0.900 0.900 peak 3706 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 0.231 ppm2 9.463 CV 1 ASSI { 3799} (( segid " " and resid 82 and name HA2 )) (( segid " " and resid 68 and name HE1 )) 2.900 2.900 3.100 peak 3799 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 3.872 ppm2 9.590 CV 1 ASSI { 2600} (( segid " " and resid 35 and name HA )) (( segid " " and resid 36 and name HN )) 2.700 0.900 0.900 peak 2600 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 3.981 ppm2 8.023 CV 1 ASSI { 3801} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 59 and name HN )) 2.800 1.000 1.000 peak 3801 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 0.688 ppm2 8.222 CV 1 ASSI { 2829} (( segid " " and resid 65 and name HA )) (( segid " " and resid 66 and name HN )) 2.800 1.000 1.000 peak 2829 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.206 ppm2 9.128 CV 1 ASSI { 2833} (( segid " " and resid 66 and name HN )) (( segid " " and resid 65 and name HN )) 2.700 0.900 0.900 peak 2833 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 9.128 ppm2 7.920 CV 1 ASSI { 2864} (( segid " " and resid 70 and name HN )) (( segid " " and resid 71 and name HN )) 2.800 1.000 1.000 peak 2864 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 6.298 ppm2 8.721 CV 1 ASSI { 2601} (( segid " " and resid 35 and name HA )) (( segid " " and resid 38 and name HN )) 2.800 1.000 1.000 peak 2601 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 3.981 ppm2 7.761 CV 1 ASSI { 3807} (( segid " " and resid 68 and name HD1 )) (( segid " " and resid 70 and name HN )) 2.800 1.000 1.000 peak 3807 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 7.403 ppm2 6.298 CV 1 ASSI { 3810} ( segid " " and resid 17 and name HD1%) (( segid " " and resid 104 and name HN )) 2.700 0.900 0.900 peak 3810 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 1.700 ppm2 8.632 CV 1 ASSI { 3247} (( segid " " and resid 114 and name HA )) (( segid " " and resid 115 and name HN )) 2.800 1.000 1.000 peak 3247 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.349 ppm2 7.999 CV 1 ASSI { 3815} (( segid " " and resid 89 and name HA )) (( segid " " and resid 92 and name HE22)) 2.800 2.800 3.200 peak 3815 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 4.141 ppm2 7.383 CV 1 ASSI { 2892} (( segid " " and resid 74 and name HA )) (( segid " " and resid 75 and name HN )) 2.600 0.900 0.900 peak 2892 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 5.356 ppm2 9.972 CV 1 ASSI { 2436} (( segid " " and resid 12 and name HB )) (( segid " " and resid 13 and name HN )) 2.700 0.900 0.900 peak 2436 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 1.441 ppm2 7.739 CV 1 ASSI { 2552} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 30 and name HN )) 2.900 2.900 3.100 peak 2552 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 3.393 ppm2 7.322 CV 1 ASSI { 3131} (( segid " " and resid 100 and name HA )) (( segid " " and resid 103 and name HN )) 2.800 1.000 1.000 peak 3131 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 3.751 ppm2 8.175 CV 1 ASSI { 2448} (( segid " " and resid 14 and name HN )) (( segid " " and resid 15 and name HN )) 2.700 0.900 0.900 peak 2448 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 8.031 ppm2 6.973 CV 1 ASSI { 2402} (( segid " " and resid 8 and name HA )) (( segid " " and resid 9 and name HN )) 2.800 1.000 1.000 peak 2402 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 3.400 ppm2 8.411 CV 1 ASSI { 2468} (( segid " " and resid 17 and name HB )) (( segid " " and resid 18 and name HN )) 2.900 2.900 3.100 peak 2468 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 1.974 ppm2 9.358 CV 1 ASSI { 3114} (( segid " " and resid 98 and name HB2 )) (( segid " " and resid 99 and name HN )) 2.600 0.800 0.800 peak 3114 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 2.102 ppm2 7.819 CV 1 ASSI { 2544} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 29 and name HN )) 3.000 1.100 1.100 peak 2544 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 2.001 ppm2 8.705 CV 1 ASSI { 3083} (( segid " " and resid 95 and name HA )) (( segid " " and resid 96 and name HN )) 2.700 0.900 0.900 peak 3083 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 4.191 ppm2 7.287 CV 1 ASSI { 3884} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 15 and name HD21)) 2.600 0.900 0.900 peak 3884 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 0.542 ppm2 7.395 CV 1 ASSI { 3010} (( segid " " and resid 87 and name HB )) (( segid " " and resid 88 and name HN )) 2.600 0.900 0.900 peak 3010 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 2.122 ppm2 8.505 CV 1 ASSI { 3896} (( segid " " and resid 113 and name HB2 )) (( segid " " and resid 104 and name HN )) 2.200 2.200 3.800 peak 3896 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 2.621 ppm2 8.645 CV 1 ASSI { 3082} (( segid " " and resid 95 and name HN )) (( segid " " and resid 96 and name HN )) 2.700 0.900 0.900 peak 3082 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 7.926 ppm2 7.283 CV 1 ASSI { 3816} (( segid " " and resid 75 and name HA )) (( segid " " and resid 79 and name HN )) 3.000 1.200 1.200 peak 3816 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 5.081 ppm2 7.931 CV 1 ASSI { 2484} (( segid " " and resid 19 and name HA )) (( segid " " and resid 20 and name HN )) 2.600 0.900 0.900 peak 2484 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 5.502 ppm2 9.297 CV 1 ASSI { 3868} ( segid " " and resid 65 and name HE% ) (( segid " " and resid 9 and name HN )) 2.800 2.800 3.200 peak 3868 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 6.667 ppm2 8.404 CV 1 ASSI { 3141} (( segid " " and resid 101 and name HB3 )) (( segid " " and resid 102 and name HN )) 2.600 0.800 0.800 peak 3141 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 2.107 ppm2 8.564 CV 1 ASSI { 2571} (( segid " " and resid 31 and name HA1 )) (( segid " " and resid 34 and name HN )) 2.900 2.900 3.100 peak 2571 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 3.844 ppm2 8.439 CV 1 ASSI { 3176} ( segid " " and resid 105 and name HB% ) (( segid " " and resid 106 and name HN )) 2.700 0.900 0.900 peak 3176 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 1.526 ppm2 7.565 CV 1 ASSI { 3873} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 18 and name HN )) 3.000 1.100 1.100 peak 3873 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 3.196 ppm2 9.358 CV 1 ASSI { 3876} (( segid " " and resid 52 and name HG13)) (( segid " " and resid 23 and name HN )) 3.100 3.100 2.900 peak 3876 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 1.593 ppm2 8.905 CV 1 ASSI { 2433} (( segid " " and resid 12 and name HN )) (( segid " " and resid 13 and name HN )) 2.700 0.900 0.900 peak 2433 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 8.049 ppm2 7.739 CV 1 ASSI { 2933} (( segid " " and resid 79 and name HN )) (( segid " " and resid 76 and name HN )) 2.600 0.900 0.900 peak 2933 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 7.931 ppm2 9.104 CV 1 ASSI { 3821} (( segid " " and resid 58 and name HA )) ( segid " " and resid 20 and name HE% ) 3.000 3.000 3.000 peak 3821 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 3.408 ppm2 6.322 CV 1 ASSI { 3888} (( segid " " and resid 55 and name HN )) (( segid " " and resid 55 and name HD21)) 2.700 0.900 0.900 peak 3888 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 7.043 ppm2 7.603 CV 1 ASSI { 3889} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HE22)) 3.700 1.800 1.800 peak 3889 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 2.019 ppm2 7.381 CV 1 ASSI { 3910} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 35 and name HN )) 2.800 2.800 3.200 peak 3910 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 2.328 ppm2 8.015 CV 1 ASSI { 3765} (( segid " " and resid 75 and name HN )) (( segid " " and resid 18 and name HN )) 2.700 0.900 0.900 peak 3765 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 9.972 ppm2 9.358 CV 1 ASSI { 3829} (( segid " " and resid 53 and name HB2 )) (( segid " " and resid 54 and name HN )) 2.600 0.800 0.800 peak 3829 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 1.524 ppm2 7.050 CV 1 ASSI { 3890} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 19 and name HN )) 3.100 1.200 1.200 peak 3890 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 0.542 ppm2 8.947 CV 1 ASSI { 3919} ( segid " " and resid 20 and name HE% ) (( segid " " and resid 75 and name HE1 )) 2.800 2.800 3.200 peak 3919 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 6.322 ppm2 9.998 CV 1 ASSI { 3870} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HE21)) 2.500 0.800 0.800 peak 3870 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 2.106 ppm2 6.759 CV 1 ASSI { 3895} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 7 and name HN )) 2.800 2.800 3.200 peak 3895 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 0.730 ppm2 7.634 CV 1 ASSI { 2616} (( segid " " and resid 37 and name HB )) (( segid " " and resid 38 and name HN )) 3.000 1.100 1.100 peak 2616 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 2.081 ppm2 7.761 CV 1 ASSI { 3863} (( segid " " and resid 22 and name HA )) (( segid " " and resid 52 and name HN )) 2.600 0.900 0.900 peak 3863 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 4.570 ppm2 9.722 CV 1 ASSI { 3901} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 49 and name HE% ) 3.100 3.100 2.900 peak 3901 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 3.053 ppm2 6.798 CV 1 ASSI { 3159} (( segid " " and resid 103 and name HA )) (( segid " " and resid 106 and name HN )) 3.000 1.100 1.100 peak 3159 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 4.283 ppm2 7.565 CV 1 ASSI { 4078} (( segid " " and resid 50 and name HN )) (( segid " " and resid 19 and name HN )) 3.100 1.200 1.200 peak 4078 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 8.173 ppm2 8.947 CV 1 ASSI { 3904} (( segid " " and resid 97 and name HA )) (( segid " " and resid 101 and name HN )) 2.800 1.000 1.000 peak 3904 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 3.852 ppm2 8.228 CV 1 ASSI { 3105} (( segid " " and resid 97 and name HB3 )) (( segid " " and resid 98 and name HN )) 2.900 2.900 3.100 peak 3105 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 2.115 ppm2 6.821 CV 1 ASSI { 3917} (( segid " " and resid 24 and name HN )) (( segid " " and resid 29 and name HN )) 2.800 1.000 1.000 peak 3917 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 7.198 ppm2 8.703 CV 1 ASSI { 3908} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 48 and name HN )) 3.000 3.000 3.000 peak 3908 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 0.332 ppm2 8.314 CV 1 ASSI { 3045} (( segid " " and resid 91 and name HA )) (( segid " " and resid 94 and name HN )) 2.700 0.900 0.900 peak 3045 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 4.621 ppm2 7.665 CV 1 ASSI { 2742} (( segid " " and resid 51 and name HB2 )) (( segid " " and resid 52 and name HN )) 2.800 1.000 1.000 peak 2742 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 2.920 ppm2 9.722 CV 1 OR { 2742} (( segid " " and resid 51 and name HB3 )) (( segid " " and resid 52 and name HN )) ASSI { 2910} (( segid " " and resid 76 and name HA )) (( segid " " and resid 77 and name HN )) 2.600 0.900 0.900 peak 2910 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 5.255 ppm2 10.991 CV 1 ASSI { 4053} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 89 and name HN )) 3.200 3.200 2.800 peak 4053 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 0.732 ppm2 8.051 CV 1 ASSI { 2505} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 22 and name HN )) 3.500 1.600 1.600 peak 2505 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 2.211 ppm2 8.571 CV 1 ASSI { 3942} ( segid " " and resid 8 and name HG2%) ( segid " " and resid 20 and name HE% ) 2.800 1.000 1.000 peak 3942 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 0.286 ppm2 6.322 CV 1 ASSI { 2820} (( segid " " and resid 64 and name HA )) (( segid " " and resid 65 and name HN )) 2.700 0.900 0.900 peak 2820 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 4.189 ppm2 7.920 CV 1 ASSI { 2383} (( segid " " and resid 6 and name HA )) (( segid " " and resid 7 and name HN )) 2.800 1.000 1.000 peak 2383 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 3.989 ppm2 7.627 CV 1 ASSI { 4050} ( segid " " and resid 60 and name HB% ) ( segid " " and resid 71 and name HE% ) 3.000 3.000 3.000 peak 4050 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 1.612 ppm2 7.351 CV 1 ASSI { 3925} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 55 and name HD22)) 3.200 1.300 1.300 peak 3925 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 2.525 ppm2 7.500 CV 1 ASSI { 3926} ( segid " " and resid 49 and name HD% ) (( segid " " and resid 51 and name HN )) 2.800 1.000 1.000 peak 3926 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 6.920 ppm2 8.929 CV 1 ASSI { 3927} (( segid " " and resid 49 and name HA )) ( segid " " and resid 47 and name HD% ) 2.800 1.000 1.000 peak 3927 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 5.834 ppm2 7.281 CV 1 ASSI { 2377} (( segid " " and resid 5 and name HA )) (( segid " " and resid 8 and name HN )) 2.800 1.000 1.000 peak 2377 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 3.493 ppm2 7.969 CV 1 ASSI { 3076} (( segid " " and resid 94 and name HA2 )) (( segid " " and resid 95 and name HN )) 2.700 0.900 0.900 peak 3076 spectrum 1 weight 0.10000E+01 volume 0.25895E-02 ppm1 4.212 ppm2 7.920 CV 1 ASSI { 3943} (( segid " " and resid 104 and name HA )) (( segid " " and resid 103 and name HN )) 3.100 3.100 2.900 peak 3943 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 4.216 ppm2 8.171 CV 1 ASSI { 3150} (( segid " " and resid 102 and name HB2 )) (( segid " " and resid 103 and name HN )) 3.200 1.300 1.300 peak 3150 spectrum 1 weight 0.10000E+01 volume 0.25895E-02 ppm1 2.086 ppm2 8.175 CV 1 ASSI { 3945} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 75 and name HZ3 )) 2.700 0.900 0.900 peak 3945 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 -0.468 ppm2 7.215 CV 1 ASSI { 2782} (( segid " " and resid 57 and name HA )) (( segid " " and resid 58 and name HN )) 2.800 1.000 1.000 peak 2782 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 4.445 ppm2 7.759 CV 1 ASSI { 3950} ( segid " " and resid 39 and name HB% ) (( segid " " and resid 88 and name HN )) 2.900 1.100 1.100 peak 3950 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 0.878 ppm2 8.502 CV 1 ASSI { 3951} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 83 and name HN )) 3.000 1.100 1.100 peak 3951 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 -0.209 ppm2 7.033 CV 1 ASSI { 3795} (( segid " " and resid 20 and name HA )) ( segid " " and resid 71 and name HD% ) 3.300 1.300 1.300 peak 3795 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 5.159 ppm2 7.292 CV 1 ASSI { 3960} (( segid " " and resid 91 and name HA )) (( segid " " and resid 97 and name HN )) 2.900 1.100 1.100 peak 3960 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 4.624 ppm2 11.443 CV 1 ASSI { 3240} (( segid " " and resid 113 and name HB3 )) (( segid " " and resid 114 and name HN )) 2.800 1.000 1.000 peak 3240 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 2.740 ppm2 8.168 CV 1 ASSI { 3356} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 38 and name HE21)) 2.800 1.000 1.000 peak 3356 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 2.467 ppm2 6.759 CV 1 ASSI { 3093} (( segid " " and resid 96 and name HA )) (( segid " " and resid 97 and name HN )) 2.800 1.000 1.000 peak 3093 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 3.979 ppm2 11.441 CV 1 ASSI { 3969} (( segid " " and resid 5 and name HA )) (( segid " " and resid 9 and name HN )) 2.900 1.100 1.100 peak 3969 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 3.494 ppm2 8.409 CV 1 ASSI { 2792} (( segid " " and resid 58 and name HA )) (( segid " " and resid 59 and name HN )) 2.800 1.000 1.000 peak 2792 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 3.408 ppm2 8.222 CV 1 ASSI { 3968} (( segid " " and resid 93 and name HG3 )) (( segid " " and resid 90 and name HN )) 2.900 2.900 3.100 peak 3968 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 2.013 ppm2 8.875 CV 1 ASSI { 3305} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 50 and name HN )) 2.900 1.000 1.000 peak 3305 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 0.204 ppm2 8.172 CV 1 ASSI { 3787} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 75 and name HH2 )) 2.700 0.900 0.900 peak 3787 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 -0.470 ppm2 7.183 CV 1 ASSI { 3264} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HE21)) 3.000 1.100 1.100 peak 3264 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 2.223 ppm2 6.789 CV 1 ASSI { 3980} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 55 and name HN )) 3.200 1.300 1.300 peak 3980 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 0.688 ppm2 7.011 CV 1 ASSI { 4055} (( segid " " and resid 107 and name HB2 )) ( segid " " and resid 107 and name HE% ) 3.200 1.200 1.200 peak 4055 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 2.677 ppm2 6.791 CV 1 ASSI { 3982} (( segid " " and resid 90 and name HB2 )) (( segid " " and resid 94 and name HN )) 3.000 3.000 3.000 peak 3982 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 2.441 ppm2 7.670 CV 1 ASSI { 3283} (( segid " " and resid 5 and name HA )) ( segid " " and resid 65 and name HD% ) 3.000 1.100 1.100 peak 3283 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 3.478 ppm2 6.968 CV 1 ASSI { 3822} (( segid " " and resid 78 and name HA2 )) (( segid " " and resid 75 and name HE3 )) 3.100 1.200 1.200 peak 3822 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 4.287 ppm2 7.038 CV 1 ASSI { 3991} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 82 and name HN )) 3.200 3.200 2.800 peak 3991 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 0.355 ppm2 6.385 CV 1 ASSI { 3993} (( segid " " and resid 74 and name HA )) (( segid " " and resid 20 and name HN )) 2.800 1.000 1.000 peak 3993 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 5.356 ppm2 9.294 CV 1 ASSI { 4003} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 13 and name HN )) 3.200 1.300 1.300 peak 4003 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 -0.307 ppm2 7.738 CV 1 ASSI { 4005} ( segid " " and resid 80 and name HD1%) ( segid " " and resid 20 and name HD% ) 2.200 2.200 3.800 peak 4005 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 -0.211 ppm2 6.926 CV 1 ASSI { 3175} (( segid " " and resid 105 and name HA )) (( segid " " and resid 108 and name HN )) 2.700 0.900 0.900 peak 3175 spectrum 1 weight 0.10000E+01 volume 0.26000E-02 ppm1 4.134 ppm2 7.530 CV 1 ASSI { 4007} (( segid " " and resid 76 and name HA )) (( segid " " and resid 18 and name HN )) 2.800 1.000 1.000 peak 4007 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 5.256 ppm2 9.358 CV 1 ASSI { 2845} (( segid " " and resid 67 and name HA )) (( segid " " and resid 68 and name HN )) 2.800 1.000 1.000 peak 2845 spectrum 1 weight 0.10000E+01 volume 0.26000E-02 ppm1 4.286 ppm2 7.556 CV 1 ASSI { 4013} (( segid " " and resid 46 and name HD3 )) (( segid " " and resid 47 and name HN )) 2.900 1.000 1.000 peak 4013 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.218 ppm2 7.823 CV 1 OR { 4013} (( segid " " and resid 46 and name HD2 )) (( segid " " and resid 47 and name HN )) ASSI { 4014} (( segid " " and resid 92 and name HB3 )) ( segid " " and resid 91 and name HD% ) 3.300 3.300 2.700 peak 4014 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.396 ppm2 6.912 CV 1 ASSI { 3572} ( segid " " and resid 71 and name HD% ) ( segid " " and resid 20 and name HE% ) 3.000 3.000 3.000 peak 3572 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 7.307 ppm2 6.327 CV 1 ASSI { 4017} (( segid " " and resid 50 and name HN )) (( segid " " and resid 21 and name HN )) 2.700 0.900 0.900 peak 4017 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 8.178 ppm2 9.463 CV 1 ASSI { 3755} (( segid " " and resid 52 and name HG12)) ( segid " " and resid 71 and name HE% ) 2.900 1.000 1.000 peak 3755 spectrum 1 weight 0.10000E+01 volume 0.22855E-02 ppm1 0.913 ppm2 7.351 CV 1 ASSI { 4021} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 29 and name HN )) 2.800 1.000 1.000 peak 4021 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.765 ppm2 8.708 CV 1 ASSI { 4025} (( segid " " and resid 108 and name HA )) (( segid " " and resid 107 and name HN )) 3.100 3.100 2.900 peak 4025 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 4.372 ppm2 7.254 CV 1 ASSI { 2680} (( segid " " and resid 44 and name HA2 )) (( segid " " and resid 45 and name HN )) 2.600 0.900 0.900 peak 2680 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 4.111 ppm2 7.870 CV 1 ASSI { 4026} (( segid " " and resid 68 and name HH2 )) (( segid " " and resid 68 and name HE1 )) 3.100 3.100 2.900 peak 4026 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 7.268 ppm2 9.587 CV 1 ASSI { 4029} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 102 and name HN )) 2.700 0.900 0.900 peak 4029 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.588 ppm2 8.570 CV 1 ASSI { 4036} ( segid " " and resid 39 and name HB% ) (( segid " " and resid 89 and name HN )) 3.000 3.000 3.000 peak 4036 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 0.904 ppm2 8.051 CV 1 ASSI { 4032} (( segid " " and resid 17 and name HA )) (( segid " " and resid 77 and name HN )) 2.700 0.900 0.900 peak 4032 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 4.631 ppm2 10.989 CV 1 ASSI { 3195} (( segid " " and resid 107 and name HB3 )) (( segid " " and resid 108 and name HN )) 3.000 1.100 1.100 peak 3195 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.413 ppm2 7.530 CV 1 ASSI { 3194} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 108 and name HN )) 2.600 0.900 0.900 peak 3194 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.677 ppm2 7.530 CV 1 ASSI { 4037} (( segid " " and resid 48 and name HA )) ( segid " " and resid 49 and name HD% ) 2.800 1.000 1.000 peak 4037 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 4.849 ppm2 6.914 CV 1 ASSI { 3290} (( segid " " and resid 51 and name HA )) (( segid " " and resid 21 and name HN )) 2.700 0.900 0.900 peak 3290 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 5.532 ppm2 9.463 CV 1 ASSI { 4040} (( segid " " and resid 91 and name HB2 )) ( segid " " and resid 91 and name HE% ) 3.100 3.100 2.900 peak 4040 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.053 ppm2 6.758 CV 1 ASSI { 2385} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 7 and name HN )) 2.700 0.900 0.900 peak 2385 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.146 ppm2 7.627 CV 1 ASSI { 2443} ( segid " " and resid 13 and name HB% ) (( segid " " and resid 14 and name HN )) 2.700 0.900 0.900 peak 2443 spectrum 1 weight 0.10000E+01 volume 0.26000E-02 ppm1 1.469 ppm2 8.031 CV 1 ASSI { 2640} (( segid " " and resid 40 and name HA )) (( segid " " and resid 41 and name HN )) 2.800 1.000 1.000 peak 2640 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.871 ppm2 9.124 CV 1 ASSI { 3231} (( segid " " and resid 112 and name HB2 )) (( segid " " and resid 113 and name HN )) 2.800 1.000 1.000 peak 3231 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.940 ppm2 8.442 CV 1 ASSI { 4056} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 82 and name HN )) 2.800 1.000 1.000 peak 4056 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 0.791 ppm2 6.386 CV 1 ASSI { 3317} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 41 and name HN )) 3.300 1.400 1.400 peak 3317 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 0.335 ppm2 9.116 CV 1 ASSI { 3345} (( segid " " and resid 86 and name HB )) (( segid " " and resid 82 and name HN )) 3.000 1.100 1.100 peak 3345 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.635 ppm2 6.387 CV 1 ASSI { 4048} (( segid " " and resid 88 and name HG13)) (( segid " " and resid 35 and name HE22)) 3.000 3.000 3.000 peak 4048 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.746 ppm2 7.093 CV 1 ASSI { 4058} (( segid " " and resid 54 and name HG3 )) (( segid " " and resid 54 and name HE21)) 2.800 1.000 1.000 peak 4058 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.525 ppm2 6.841 CV 1 ASSI { 196} (( segid " " and resid 10 and name HG3 )) (( segid " " and resid 10 and name HE )) 2.900 1.100 1.100 peak 196 spectrum 1 weight 0.10000E+01 volume 0.22960E-02 ppm1 1.661 ppm2 7.398 CV 1 ASSI { 1091} (( segid " " and resid 58 and name HB )) (( segid " " and resid 58 and name HN )) 2.700 0.900 0.900 peak 1091 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.857 ppm2 7.759 CV 1 ASSI { 2141} (( segid " " and resid 106 and name HD2 )) (( segid " " and resid 106 and name HN )) 3.400 1.400 1.400 peak 2141 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.651 ppm2 7.565 CV 1 ASSI { 1555} (( segid " " and resid 86 and name HB )) (( segid " " and resid 86 and name HN )) 2.600 0.800 0.800 peak 1555 spectrum 1 weight 0.10000E+01 volume 0.26105E-02 ppm1 1.630 ppm2 7.828 CV 1 ASSI { 449} (( segid " " and resid 21 and name HG3 )) (( segid " " and resid 21 and name HN )) 2.700 0.900 0.900 peak 449 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.597 ppm2 9.463 CV 1 ASSI { 471} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HN )) 2.700 0.900 0.900 peak 471 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.710 ppm2 7.196 CV 1 ASSI { 394} (( segid " " and resid 19 and name HA )) (( segid " " and resid 19 and name HN )) 2.600 0.900 0.900 peak 394 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 5.502 ppm2 8.947 CV 1 ASSI { 31} (( segid " " and resid 5 and name HG13)) (( segid " " and resid 5 and name HN )) 2.700 0.900 0.900 peak 31 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 1.460 ppm2 8.113 CV 1 ASSI { 2353} ( segid " " and resid 114 and name HB% ) (( segid " " and resid 114 and name HN )) 2.600 0.900 0.900 peak 2353 spectrum 1 weight 0.10000E+01 volume 0.26105E-02 ppm1 1.416 ppm2 8.168 CV 1 ASSI { 1360} (( segid " " and resid 75 and name HA )) (( segid " " and resid 75 and name HN )) 2.700 0.900 0.900 peak 1360 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 5.082 ppm2 9.972 CV 1 ASSI { 2168} (( segid " " and resid 68 and name HB2 )) (( segid " " and resid 68 and name HN )) 2.500 0.800 0.800 peak 2168 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.858 ppm2 7.565 CV 1 ASSI { 1412} (( segid " " and resid 77 and name HB3 )) (( segid " " and resid 77 and name HN )) 2.900 1.000 1.000 peak 1412 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.504 ppm2 10.991 CV 1 ASSI { 608} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HN )) 3.300 1.400 1.400 peak 608 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.478 ppm2 8.917 CV 1 ASSI { 353} (( segid " " and resid 18 and name HA )) (( segid " " and resid 18 and name HN )) 2.700 0.900 0.900 peak 353 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 5.003 ppm2 9.358 CV 1 ASSI { 1293} (( segid " " and resid 71 and name HB2 )) (( segid " " and resid 71 and name HN )) 2.500 0.800 0.800 peak 1293 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.727 ppm2 8.721 CV 1 ASSI { 803} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 43 and name HN )) 2.800 1.000 1.000 peak 803 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.812 ppm2 7.723 CV 1 ASSI { 414} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 19 and name HN )) 3.200 1.300 1.300 peak 414 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.064 ppm2 8.947 CV 1 ASSI { 1238} (( segid " " and resid 68 and name HZ3 )) (( segid " " and resid 68 and name HH2 )) 2.700 0.900 0.900 peak 1238 spectrum 1 weight 0.10000E+01 volume 0.26210E-02 ppm1 7.061 ppm2 7.269 CV 1 ASSI { 941} (( segid " " and resid 52 and name HB )) (( segid " " and resid 52 and name HN )) 2.800 1.000 1.000 peak 941 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.548 ppm2 9.722 CV 1 ASSI { 1319} (( segid " " and resid 73 and name HB3 )) (( segid " " and resid 73 and name HN )) 2.900 1.100 1.100 peak 1319 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.209 ppm2 9.082 CV 1 ASSI { 437} (( segid " " and resid 21 and name HA )) (( segid " " and resid 21 and name HN )) 2.700 0.900 0.900 peak 437 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 5.075 ppm2 9.463 CV 1 ASSI { 1332} (( segid " " and resid 74 and name HA )) (( segid " " and resid 74 and name HN )) 2.700 0.900 0.900 peak 1332 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 5.356 ppm2 8.458 CV 1 ASSI { 1352} ( segid " " and resid 74 and name HD2%) (( segid " " and resid 74 and name HN )) 3.100 1.200 1.200 peak 1352 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.893 ppm2 8.458 CV 1 ASSI { 1228} (( segid " " and resid 68 and name HB3 )) (( segid " " and resid 68 and name HN )) 3.000 1.100 1.100 peak 1228 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.967 ppm2 7.556 CV 1 ASSI { 575} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HN )) 2.900 1.000 1.000 peak 575 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 3.435 ppm2 8.706 CV 1 ASSI { 2346} (( segid " " and resid 113 and name HB3 )) (( segid " " and resid 113 and name HN )) 3.000 1.200 1.200 peak 2346 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.740 ppm2 8.442 CV 1 ASSI { 1965} (( segid " " and resid 100 and name HG13)) (( segid " " and resid 100 and name HN )) 3.500 1.500 1.500 peak 1965 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 1.601 ppm2 9.068 CV 1 ASSI { 1471} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 80 and name HN )) 3.200 1.300 1.300 peak 1471 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 -0.214 ppm2 8.024 CV 1 ASSI { 2123} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 106 and name HN )) 3.300 1.400 1.400 peak 2123 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.813 ppm2 7.565 CV 1 ASSI { 1641} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 88 and name HN )) 3.100 1.200 1.200 peak 1641 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.720 ppm2 8.505 CV 1 ASSI { 1409} (( segid " " and resid 77 and name HB2 )) (( segid " " and resid 77 and name HN )) 2.800 1.000 1.000 peak 1409 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.344 ppm2 10.991 CV 1 ASSI { 1080} (( segid " " and resid 57 and name HB3 )) (( segid " " and resid 57 and name HN )) 3.000 1.100 1.100 peak 1080 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.839 ppm2 9.026 CV 1 ASSI { 2019} (( segid " " and resid 59 and name HB2 )) (( segid " " and resid 59 and name HN )) 2.700 0.900 0.900 peak 2019 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 1.752 ppm2 8.222 CV 1 ASSI { 1507} (( segid " " and resid 82 and name HA2 )) (( segid " " and resid 82 and name HN )) 2.600 0.900 0.900 peak 1507 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.860 ppm2 6.385 CV 1 ASSI { 895} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HN )) 3.000 1.200 1.200 peak 895 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.810 ppm2 8.306 CV 1 ASSI { 1767} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 93 and name HN )) 3.100 1.200 1.200 peak 1767 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 1.883 ppm2 7.518 CV 1 ASSI { 483} (( segid " " and resid 26 and name HA )) (( segid " " and resid 26 and name HN )) 2.700 0.900 0.900 peak 483 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 4.126 ppm2 7.485 CV 1 ASSI { 1051} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 55 and name HN )) 2.600 0.800 0.800 peak 1051 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.311 ppm2 7.015 CV 1 ASSI { 359} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HN )) 2.700 0.900 0.900 peak 359 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 1.292 ppm2 9.358 CV 1 ASSI { 587} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HN )) 2.700 0.900 0.900 peak 587 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.858 ppm2 7.322 CV 1 ASSI { 2367} (( segid " " and resid 115 and name HB3 )) (( segid " " and resid 115 and name HN )) 2.700 0.900 0.900 peak 2367 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.017 ppm2 7.999 CV 1 ASSI { 428} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HN )) 3.200 1.300 1.300 peak 428 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.238 ppm2 9.297 CV 1 ASSI { 37} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 5 and name HN )) 2.900 1.000 1.000 peak 37 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 0.808 ppm2 8.113 CV 1 ASSI { 597} (( segid " " and resid 31 and name HA2 )) (( segid " " and resid 31 and name HN )) 2.700 0.900 0.900 peak 597 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 3.908 ppm2 9.018 CV 1 ASSI { 1433} (( segid " " and resid 79 and name HG2 )) (( segid " " and resid 79 and name HN )) 3.000 1.100 1.100 peak 1433 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.206 ppm2 7.931 CV 1 ASSI { 1971} ( segid " " and resid 100 and name HD1%) (( segid " " and resid 100 and name HN )) 3.000 1.100 1.100 peak 1971 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 0.780 ppm2 9.068 CV 1 ASSI { 1077} (( segid " " and resid 57 and name HB2 )) (( segid " " and resid 57 and name HN )) 2.700 0.900 0.900 peak 1077 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 2.780 ppm2 9.026 CV 1 ASSI { 235} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 12 and name HN )) 3.100 1.200 1.200 peak 235 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 0.164 ppm2 8.049 CV 1 ASSI { 409} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 19 and name HN )) 3.100 1.200 1.200 peak 409 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 0.871 ppm2 8.947 CV 1 ASSI { 845} (( segid " " and resid 46 and name HG2 )) (( segid " " and resid 46 and name HN )) 2.600 0.900 0.900 peak 845 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.581 ppm2 9.059 CV 1 ASSI { 1234} (( segid " " and resid 68 and name HE3 )) (( segid " " and resid 68 and name HH2 )) 2.900 2.900 3.100 peak 1234 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 7.672 ppm2 7.269 CV 1 ASSI { 977} (( segid " " and resid 53 and name HA )) (( segid " " and resid 53 and name HN )) 2.600 0.900 0.900 peak 977 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 4.148 ppm2 9.104 CV 1 ASSI { 1477} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 80 and name HN )) 3.200 1.300 1.300 peak 1477 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.352 ppm2 8.024 CV 1 ASSI { 1495} ( segid " " and resid 81 and name HG1%) (( segid " " and resid 81 and name HN )) 3.000 1.100 1.100 peak 1495 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.682 ppm2 9.023 CV 1 ASSI { 2005} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 101 and name HN )) 3.100 1.200 1.200 peak 2005 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.592 ppm2 8.228 CV 1 ASSI { 2257} (( segid " " and resid 110 and name HG2 )) (( segid " " and resid 110 and name HN )) 2.800 1.000 1.000 peak 2257 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.269 ppm2 8.500 CV 1 ASSI { 120} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 8 and name HN )) 3.100 1.200 1.200 peak 120 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.286 ppm2 7.969 CV 1 ASSI { 1315} (( segid " " and resid 73 and name HB2 )) (( segid " " and resid 73 and name HN )) 2.700 0.900 0.900 peak 1315 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.143 ppm2 9.082 CV 1 ASSI { 907} (( segid " " and resid 50 and name HA )) (( segid " " and resid 50 and name HN )) 2.700 0.900 0.900 peak 907 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.693 ppm2 8.171 CV 1 ASSI { 1567} (( segid " " and resid 86 and name HG12)) (( segid " " and resid 86 and name HN )) 2.600 0.900 0.900 peak 1567 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.238 ppm2 7.828 CV 1 ASSI { 1337} (( segid " " and resid 86 and name HB )) (( segid " " and resid 74 and name HN )) 3.100 3.100 2.900 peak 1337 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.630 ppm2 8.458 CV 1 ASSI { 1505} (( segid " " and resid 82 and name HA1 )) (( segid " " and resid 82 and name HN )) 2.600 0.800 0.800 peak 1505 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.163 ppm2 6.385 CV 1 ASSI { 1399} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 76 and name HN )) 2.700 0.900 0.900 peak 1399 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.025 ppm2 9.103 CV 1 ASSI { 1515} (( segid " " and resid 84 and name HA )) (( segid " " and resid 84 and name HN )) 2.700 0.900 0.900 peak 1515 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.711 ppm2 8.812 CV 1 ASSI { 935} (( segid " " and resid 52 and name HA )) (( segid " " and resid 52 and name HN )) 2.600 0.800 0.800 peak 935 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 3.913 ppm2 9.722 CV 1 ASSI { 677} (( segid " " and resid 38 and name HG2 )) (( segid " " and resid 38 and name HN )) 2.500 0.800 0.800 peak 677 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.332 ppm2 7.761 CV 1 ASSI { 740} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 40 and name HN )) 3.400 1.400 1.400 peak 740 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 0.334 ppm2 7.707 CV 1 ASSI { 983} (( segid " " and resid 53 and name HB2 )) (( segid " " and resid 53 and name HN )) 2.400 0.700 0.700 peak 983 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 1.491 ppm2 9.104 CV 1 ASSI { 55} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HN )) 3.000 1.100 1.100 peak 55 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.233 ppm2 7.576 CV 1 ASSI { 1841} (( segid " " and resid 95 and name HG2 )) (( segid " " and resid 95 and name HN )) 2.900 1.100 1.100 peak 1841 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 2.267 ppm2 7.920 CV 1 ASSI { 892} (( segid " " and resid 49 and name HA )) (( segid " " and resid 49 and name HN )) 2.700 0.900 0.900 peak 892 spectrum 1 weight 0.10000E+01 volume 0.24847E-02 ppm1 5.834 ppm2 8.306 CV 1 ASSI { 311} (( segid " " and resid 17 and name HA )) (( segid " " and resid 17 and name HN )) 2.700 0.900 0.900 peak 311 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 4.630 ppm2 7.764 CV 1 ASSI { 1759} (( segid " " and resid 93 and name HB2 )) (( segid " " and resid 93 and name HN )) 2.700 0.900 0.900 peak 1759 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 1.846 ppm2 7.518 CV 1 ASSI { 1685} (( segid " " and resid 90 and name HB2 )) (( segid " " and resid 90 and name HN )) 2.600 0.800 0.800 peak 1685 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.462 ppm2 8.875 CV 1 ASSI { 1875} (( segid " " and resid 97 and name HB3 )) (( segid " " and resid 97 and name HN )) 2.600 0.900 0.900 peak 1875 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.115 ppm2 11.441 CV 1 ASSI { 862} (( segid " " and resid 46 and name HD3 )) (( segid " " and resid 46 and name HE )) 2.700 0.900 0.900 peak 862 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.219 ppm2 7.195 CV 1 OR { 862} (( segid " " and resid 46 and name HD2 )) (( segid " " and resid 46 and name HE )) ASSI { 1437} (( segid " " and resid 79 and name HG3 )) (( segid " " and resid 79 and name HN )) 2.700 0.900 0.900 peak 1437 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.277 ppm2 7.931 CV 1 ASSI { 365} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HN )) 2.600 0.900 0.900 peak 365 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 1.891 ppm2 9.358 CV 1 ASSI { 749} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 40 and name HN )) 3.200 1.300 1.300 peak 749 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 0.551 ppm2 7.707 CV 1 ASSI { 1672} (( segid " " and resid 89 and name HG3 )) (( segid " " and resid 89 and name HN )) 3.200 1.300 1.300 peak 1672 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.445 ppm2 8.051 CV 1 ASSI { 110} (( segid " " and resid 8 and name HA )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 110 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.400 ppm2 7.969 CV 1 ASSI { 989} (( segid " " and resid 53 and name HB3 )) (( segid " " and resid 53 and name HN )) 3.000 1.100 1.100 peak 989 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.476 ppm2 9.104 CV 1 ASSI { 75} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HN )) 2.700 0.900 0.900 peak 75 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 1.914 ppm2 7.627 CV 1 ASSI { 7} (( segid " " and resid 5 and name HA )) (( segid " " and resid 5 and name HN )) 2.700 0.900 0.900 peak 7 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.493 ppm2 8.113 CV 1 ASSI { 275} (( segid " " and resid 14 and name HG3 )) (( segid " " and resid 14 and name HN )) 3.000 1.100 1.100 peak 275 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.198 ppm2 8.031 CV 1 ASSI { 1087} (( segid " " and resid 58 and name HA )) (( segid " " and resid 58 and name HN )) 2.700 0.900 0.900 peak 1087 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.408 ppm2 7.759 CV 1 ASSI { 1240} (( segid " " and resid 68 and name HZ2 )) (( segid " " and resid 68 and name HZ3 )) 3.000 3.000 3.000 peak 1240 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 7.533 ppm2 7.061 CV 1 ASSI { 1278} (( segid " " and resid 70 and name HA )) (( segid " " and resid 70 and name HN )) 2.700 0.900 0.900 peak 1278 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 4.572 ppm2 6.302 CV 1 ASSI { 915} ( segid " " and resid 50 and name HG1%) (( segid " " and resid 50 and name HN )) 3.000 1.100 1.100 peak 915 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 0.491 ppm2 8.171 CV 1 ASSI { 1366} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HN )) 3.100 1.200 1.200 peak 1366 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.196 ppm2 9.972 CV 1 ASSI { 1447} (( segid " " and resid 80 and name HA )) (( segid " " and resid 80 and name HN )) 2.700 0.900 0.900 peak 1447 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.917 ppm2 8.024 CV 1 ASSI { 1054} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 55 and name HN )) 3.100 1.200 1.200 peak 1054 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 2.511 ppm2 7.015 CV 1 ASSI { 1806} (( segid " " and resid 93 and name HD3 )) (( segid " " and resid 93 and name HE )) 2.800 1.000 1.000 peak 1806 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 3.266 ppm2 7.759 CV 1 ASSI { 534} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HN )) 2.700 0.900 0.900 peak 534 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 1.547 ppm2 7.281 CV 1 ASSI { 2263} (( segid " " and resid 110 and name HG3 )) (( segid " " and resid 110 and name HN )) 2.800 1.000 1.000 peak 2263 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.325 ppm2 8.500 CV 1 ASSI { 461} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 23 and name HN )) 2.800 1.000 1.000 peak 461 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.765 ppm2 8.902 CV 1 ASSI { 247} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 12 and name HN )) 3.300 1.400 1.400 peak 247 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 -0.303 ppm2 8.049 CV 1 ASSI { 1095} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 58 and name HN )) 3.200 1.300 1.300 peak 1095 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 0.820 ppm2 7.759 CV 1 ASSI { 1363} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 75 and name HN )) 2.600 0.800 0.800 peak 1363 spectrum 1 weight 0.10000E+01 volume 0.23484E-02 ppm1 2.921 ppm2 9.972 CV 1 ASSI { 911} (( segid " " and resid 50 and name HB )) (( segid " " and resid 50 and name HN )) 2.700 0.900 0.900 peak 911 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.704 ppm2 8.171 CV 1 ASSI { 2012} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 101 and name HN )) 3.200 1.300 1.300 peak 2012 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.692 ppm2 8.228 CV 1 ASSI { 1214} (( segid " " and resid 67 and name HB3 )) (( segid " " and resid 67 and name HN )) 2.800 1.000 1.000 peak 1214 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.250 ppm2 7.676 CV 1 ASSI { 1023} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 54 and name HN )) 2.800 1.000 1.000 peak 1023 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.846 ppm2 7.050 CV 1 ASSI { 495} (( segid " " and resid 26 and name HG3 )) (( segid " " and resid 26 and name HN )) 3.300 1.300 1.300 peak 495 spectrum 1 weight 0.10000E+01 volume 0.23484E-02 ppm1 1.386 ppm2 7.485 CV 1 ASSI { 965} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 52 and name HN )) 2.800 1.000 1.000 peak 965 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 0.231 ppm2 9.722 CV 1 ASSI { 145} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HN )) 2.600 0.900 0.900 peak 145 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.861 ppm2 8.411 CV 1 ASSI { 1387} (( segid " " and resid 76 and name HA )) (( segid " " and resid 76 and name HN )) 2.700 0.900 0.900 peak 1387 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 5.255 ppm2 9.104 CV 1 ASSI { 81} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 7 and name HN )) 2.900 1.100 1.100 peak 81 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.018 ppm2 7.627 CV 1 ASSI { 1125} (( segid " " and resid 61 and name HG3 )) (( segid " " and resid 61 and name HN )) 2.800 1.000 1.000 peak 1125 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.313 ppm2 7.817 CV 1 OR { 1125} (( segid " " and resid 61 and name HG2 )) (( segid " " and resid 61 and name HN )) ASSI { 1519} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 84 and name HN )) 3.000 1.100 1.100 peak 1519 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.683 ppm2 8.812 CV 1 ASSI { 995} (( segid " " and resid 53 and name HG )) (( segid " " and resid 53 and name HN )) 3.000 1.100 1.100 peak 995 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.663 ppm2 9.104 CV 1 ASSI { 2293} (( segid " " and resid 111 and name HB3 )) (( segid " " and resid 111 and name HN )) 3.000 1.100 1.100 peak 2293 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.081 ppm2 8.414 CV 1 ASSI { 1459} (( segid " " and resid 80 and name HB3 )) (( segid " " and resid 80 and name HN )) 2.700 0.900 0.900 peak 1459 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.029 ppm2 8.024 CV 1 ASSI { 489} (( segid " " and resid 26 and name HG2 )) (( segid " " and resid 26 and name HN )) 2.600 0.800 0.800 peak 489 spectrum 1 weight 0.10000E+01 volume 0.23484E-02 ppm1 1.354 ppm2 7.485 CV 1 ASSI { 919} ( segid " " and resid 50 and name HG2%) (( segid " " and resid 50 and name HN )) 2.800 1.000 1.000 peak 919 spectrum 1 weight 0.10000E+01 volume 0.23484E-02 ppm1 0.811 ppm2 8.171 CV 1 ASSI { 51} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 51 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 2.146 ppm2 7.576 CV 1 ASSI { 2072} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 103 and name HN )) 3.000 1.100 1.100 peak 2072 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.393 ppm2 8.175 CV 1 ASSI { 241} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 12 and name HN )) 2.600 0.800 0.800 peak 241 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.581 ppm2 8.049 CV 1 ASSI { 1222} (( segid " " and resid 68 and name HA )) (( segid " " and resid 68 and name HN )) 2.600 0.800 0.800 peak 1222 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 4.888 ppm2 7.556 CV 1 ASSI { 704} (( segid " " and resid 40 and name HA )) (( segid " " and resid 40 and name HN )) 2.700 0.900 0.900 peak 704 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.871 ppm2 7.707 CV 1 ASSI { 1048} (( segid " " and resid 55 and name HA )) (( segid " " and resid 55 and name HN )) 2.700 0.900 0.900 peak 1048 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 5.385 ppm2 7.015 CV 1 ASSI { 925} (( segid " " and resid 51 and name HA )) (( segid " " and resid 51 and name HN )) 2.700 0.900 0.900 peak 925 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 5.532 ppm2 8.925 CV 1 ASSI { 217} (( segid " " and resid 12 and name HA )) (( segid " " and resid 12 and name HN )) 2.700 0.900 0.900 peak 217 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.526 ppm2 8.049 CV 1 ASSI { 1689} (( segid " " and resid 90 and name HB3 )) (( segid " " and resid 90 and name HN )) 3.100 1.200 1.200 peak 1689 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.890 ppm2 8.875 CV 1 ASSI { 1028} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HN )) 2.600 0.800 0.800 peak 1028 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.285 ppm2 7.050 CV 1 ASSI { 1871} (( segid " " and resid 97 and name HB2 )) (( segid " " and resid 97 and name HN )) 3.000 1.200 1.200 peak 1871 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.971 ppm2 11.441 CV 1 ASSI { 1731} (( segid " " and resid 92 and name HG2 )) (( segid " " and resid 92 and name HN )) 3.200 1.300 1.300 peak 1731 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.571 ppm2 8.748 CV 1 ASSI { 2132} (( segid " " and resid 106 and name HG3 )) (( segid " " and resid 106 and name HN )) 2.500 0.800 0.800 peak 2132 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.357 ppm2 7.565 CV 1 ASSI { 1487} (( segid " " and resid 81 and name HA )) (( segid " " and resid 81 and name HN )) 2.700 0.900 0.900 peak 1487 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.712 ppm2 9.023 CV 1 ASSI { 1905} (( segid " " and resid 98 and name HG2 )) (( segid " " and resid 98 and name HN )) 2.700 0.900 0.900 peak 1905 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.434 ppm2 6.821 CV 1 ASSI { 1523} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 84 and name HN )) 2.700 0.900 0.900 peak 1523 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.124 ppm2 8.812 CV 1 ASSI { 872} (( segid " " and resid 47 and name HA )) (( segid " " and resid 47 and name HN )) 2.700 0.900 0.900 peak 872 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 4.994 ppm2 7.820 CV 1 ASSI { 1164} (( segid " " and resid 64 and name HG3 )) (( segid " " and resid 64 and name HN )) 2.500 0.800 0.800 peak 1164 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.551 ppm2 7.275 CV 1 ASSI { 288} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HN )) 3.000 1.100 1.100 peak 288 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.905 ppm2 6.973 CV 1 ASSI { 1491} (( segid " " and resid 81 and name HB )) (( segid " " and resid 81 and name HN )) 2.700 0.900 0.900 peak 1491 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.546 ppm2 9.023 CV 1 ASSI { 19} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 5 and name HN )) 3.100 1.200 1.200 peak 19 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.738 ppm2 8.113 CV 1 ASSI { 1573} (( segid " " and resid 86 and name HG13)) (( segid " " and resid 86 and name HN )) 3.100 1.200 1.200 peak 1573 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.080 ppm2 7.828 CV 1 ASSI { 1799} (( segid " " and resid 93 and name HD3 )) (( segid " " and resid 93 and name HN )) 3.300 1.300 1.300 peak 1799 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.266 ppm2 7.518 CV 1 ASSI { 1453} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 80 and name HN )) 2.700 0.900 0.900 peak 1453 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 -0.466 ppm2 8.024 CV 1 ASSI { 1854} (( segid " " and resid 96 and name HA )) (( segid " " and resid 96 and name HN )) 2.700 0.900 0.900 peak 1854 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.979 ppm2 7.287 CV 1 ASSI { 1910} (( segid " " and resid 98 and name HG3 )) (( segid " " and resid 98 and name HN )) 3.100 1.200 1.200 peak 1910 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.479 ppm2 6.821 CV 1 ASSI { 441} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HN )) 2.800 1.000 1.000 peak 441 spectrum 1 weight 0.10000E+01 volume 0.23589E-02 ppm1 2.080 ppm2 9.463 CV 1 ASSI { 25} (( segid " " and resid 5 and name HG12)) (( segid " " and resid 5 and name HN )) 3.100 1.200 1.200 peak 25 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.252 ppm2 8.113 CV 1 ASSI { 1611} (( segid " " and resid 88 and name HA )) (( segid " " and resid 88 and name HN )) 2.700 0.900 0.900 peak 1611 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.864 ppm2 8.505 CV 1 ASSI { 1681} (( segid " " and resid 90 and name HA )) (( segid " " and resid 90 and name HN )) 2.700 0.900 0.900 peak 1681 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.978 ppm2 8.875 CV 1 ASSI { 1798} (( segid " " and resid 93 and name HD2 )) (( segid " " and resid 93 and name HE )) 2.700 0.900 0.900 peak 1798 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.205 ppm2 7.759 CV 1 ASSI { 2363} (( segid " " and resid 115 and name HB2 )) (( segid " " and resid 115 and name HN )) 2.800 1.000 1.000 peak 2363 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 1.901 ppm2 7.999 CV 1 ASSI { 282} (( segid " " and resid 15 and name HA )) (( segid " " and resid 15 and name HN )) 2.700 0.900 0.900 peak 282 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 5.205 ppm2 6.973 CV 1 ASSI { 1919} (( segid " " and resid 99 and name HA )) (( segid " " and resid 99 and name HN )) 2.700 0.900 0.900 peak 1919 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.309 ppm2 7.819 CV 1 ASSI { 285} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HN )) 2.700 0.900 0.900 peak 285 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 1.919 ppm2 6.973 CV 1 ASSI { 1549} (( segid " " and resid 86 and name HA )) (( segid " " and resid 86 and name HN )) 2.700 0.900 0.900 peak 1549 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.944 ppm2 7.828 CV 1 ASSI { 2066} (( segid " " and resid 103 and name HA )) (( segid " " and resid 103 and name HN )) 2.700 0.900 0.900 peak 2066 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.283 ppm2 8.175 CV 1 ASSI { 140} (( segid " " and resid 9 and name HA )) (( segid " " and resid 9 and name HN )) 2.700 0.900 0.900 peak 140 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.569 ppm2 8.411 CV 1 ASSI { 1867} (( segid " " and resid 97 and name HA )) (( segid " " and resid 97 and name HN )) 2.600 0.900 0.900 peak 1867 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.856 ppm2 11.441 CV 1 ASSI { 271} (( segid " " and resid 14 and name HG2 )) (( segid " " and resid 14 and name HN )) 2.600 0.900 0.900 peak 271 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 2.000 ppm2 8.031 CV 1 ASSI { 1018} (( segid " " and resid 54 and name HA )) (( segid " " and resid 54 and name HN )) 2.700 0.900 0.900 peak 1018 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.586 ppm2 7.050 CV 1 ASSI { 1211} (( segid " " and resid 67 and name HB2 )) (( segid " " and resid 67 and name HN )) 2.800 1.000 1.000 peak 1211 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 2.757 ppm2 7.676 CV 1 ASSI { 1941} (( segid " " and resid 100 and name HA )) (( segid " " and resid 100 and name HN )) 2.700 0.900 0.900 peak 1941 spectrum 1 weight 0.10000E+01 volume 0.23694E-02 ppm1 3.751 ppm2 9.068 CV 1 ASSI { 1375} (( segid " " and resid 75 and name HZ3 )) (( segid " " and resid 75 and name HZ2 )) 3.000 3.000 3.000 peak 1375 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 7.208 ppm2 7.403 CV 1 ASSI { 800} (( segid " " and resid 43 and name HA )) (( segid " " and resid 43 and name HN )) 2.700 0.900 0.900 peak 800 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 4.467 ppm2 7.722 CV 1 ASSI { 1931} ( segid " " and resid 99 and name HD2%) (( segid " " and resid 99 and name HN )) 3.100 1.200 1.200 peak 1931 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 0.979 ppm2 7.819 CV 1 OR { 1931} ( segid " " and resid 99 and name HD1%) (( segid " " and resid 99 and name HN )) ASSI { 1191} (( segid " " and resid 65 and name HB2 )) (( segid " " and resid 65 and name HN )) 3.300 1.400 1.400 peak 1191 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.052 ppm2 7.920 CV 1 ASSI { 1540} (( segid " " and resid 85 and name HB3 )) (( segid " " and resid 85 and name HN )) 3.000 1.100 1.100 peak 1540 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 2.735 ppm2 8.288 CV 1 ASSI { 1417} (( segid " " and resid 78 and name HA1 )) (( segid " " and resid 78 and name HN )) 2.600 0.800 0.800 peak 1417 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 3.650 ppm2 9.098 CV 1 ASSI { 1700} (( segid " " and resid 91 and name HA )) (( segid " " and resid 91 and name HN )) 2.700 0.900 0.900 peak 1700 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.621 ppm2 8.765 CV 1 ASSI { 1751} (( segid " " and resid 93 and name HA )) (( segid " " and resid 93 and name HN )) 2.700 0.900 0.900 peak 1751 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.506 ppm2 7.518 CV 1 ASSI { 1099} ( segid " " and resid 58 and name HD1%) (( segid " " and resid 58 and name HN )) 3.500 1.500 1.500 peak 1099 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 0.936 ppm2 7.759 CV 1 ASSI { 818} (( segid " " and resid 45 and name HA )) (( segid " " and resid 45 and name HN )) 2.700 0.900 0.900 peak 818 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 4.929 ppm2 7.870 CV 1 ASSI { 947} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 52 and name HN )) 3.000 1.100 1.100 peak 947 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.688 ppm2 9.722 CV 1 ASSI { 1113} (( segid " " and resid 61 and name HA )) (( segid " " and resid 61 and name HN )) 2.700 0.900 0.900 peak 1113 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 4.562 ppm2 7.817 CV 1 ASSI { 2186} (( segid " " and resid 107 and name HB3 )) (( segid " " and resid 107 and name HN )) 3.300 1.300 1.300 peak 2186 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.413 ppm2 7.253 CV 1 ASSI { 1953} ( segid " " and resid 100 and name HG2%) (( segid " " and resid 100 and name HN )) 3.100 1.200 1.200 peak 1953 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.970 ppm2 9.068 CV 1 ASSI { 1807} (( segid " " and resid 93 and name HE )) (( segid " " and resid 93 and name HN )) 3.000 3.000 3.000 peak 1807 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 7.759 ppm2 7.518 CV 1 ASSI { 229} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 12 and name HN )) 3.100 1.200 1.200 peak 229 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.838 ppm2 8.049 CV 1 ASSI { 1589} (( segid " " and resid 87 and name HA )) (( segid " " and resid 87 and name HN )) 2.700 0.900 0.900 peak 1589 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.376 ppm2 7.828 CV 1 ASSI { 1703} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 91 and name HN )) 3.000 1.100 1.100 peak 1703 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.058 ppm2 8.765 CV 1 ASSI { 1819} (( segid " " and resid 94 and name HA2 )) (( segid " " and resid 94 and name HN )) 2.900 1.000 1.000 peak 1819 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 4.212 ppm2 7.665 CV 1 ASSI { 457} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HN )) 2.600 0.800 0.800 peak 457 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 1.808 ppm2 8.571 CV 1 OR { 457} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HN )) ASSI { 2305} (( segid " " and resid 111 and name HG3 )) (( segid " " and resid 111 and name HN )) 3.200 1.200 1.200 peak 2305 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 2.359 ppm2 8.414 CV 1 ASSI { 1860} ( segid " " and resid 96 and name HD1%) (( segid " " and resid 96 and name HN )) 3.100 1.200 1.200 peak 1860 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.833 ppm2 7.287 CV 1 OR { 1860} ( segid " " and resid 96 and name HD2%) (( segid " " and resid 96 and name HN )) ASSI { 2058} (( segid " " and resid 102 and name HG3 )) (( segid " " and resid 102 and name HN )) 3.200 1.300 1.300 peak 2058 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 2.534 ppm2 8.564 CV 1 ASSI { 1395} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 76 and name HN )) 3.000 1.100 1.100 peak 1395 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.898 ppm2 9.106 CV 1 ASSI { 539} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HN )) 3.000 3.000 3.000 peak 539 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 1.321 ppm2 7.281 CV 1 ASSI { 1074} (( segid " " and resid 57 and name HA )) (( segid " " and resid 57 and name HN )) 2.700 0.900 0.900 peak 1074 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 4.445 ppm2 9.026 CV 1 ASSI { 1284} ( segid " " and resid 70 and name HG2%) (( segid " " and resid 70 and name HN )) 2.800 1.000 1.000 peak 1284 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 1.022 ppm2 6.298 CV 1 ASSI { 619} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HN )) 2.900 1.000 1.000 peak 619 spectrum 1 weight 0.10000E+01 volume 0.23799E-02 ppm1 3.913 ppm2 9.674 CV 1 ASSI { 150} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HN )) 3.300 1.400 1.400 peak 150 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 2.135 ppm2 8.411 CV 1 ASSI { 1721} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 92 and name HN )) 2.600 0.900 0.900 peak 1721 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.204 ppm2 8.748 CV 1 ASSI { 341} ( segid " " and resid 17 and name HD1%) (( segid " " and resid 17 and name HN )) 2.900 1.100 1.100 peak 341 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 1.740 ppm2 7.764 CV 1 ASSI { 2183} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 107 and name HN )) 2.600 0.800 0.800 peak 2183 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.677 ppm2 7.253 CV 1 ASSI { 160} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HN )) 2.600 0.900 0.900 peak 160 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.362 ppm2 8.411 CV 1 ASSI { 1194} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 65 and name HN )) 2.500 0.800 0.800 peak 1194 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 3.172 ppm2 7.920 CV 1 ASSI { 1121} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 61 and name HN )) 3.200 1.300 1.300 peak 1121 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.028 ppm2 7.817 CV 1 ASSI { 1706} (( segid " " and resid 91 and name HB3 )) (( segid " " and resid 91 and name HN )) 2.600 0.800 0.800 peak 1706 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 3.364 ppm2 8.765 CV 1 ASSI { 1537} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 85 and name HN )) 2.700 0.900 0.900 peak 1537 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.640 ppm2 8.288 CV 1 ASSI { 1736} (( segid " " and resid 92 and name HG3 )) (( segid " " and resid 92 and name HN )) 2.600 0.800 0.800 peak 1736 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.774 ppm2 8.748 CV 1 ASSI { 1836} (( segid " " and resid 95 and name HB3 )) (( segid " " and resid 95 and name HN )) 3.200 1.300 1.300 peak 1836 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.021 ppm2 7.920 CV 1 ASSI { 2180} (( segid " " and resid 107 and name HA )) (( segid " " and resid 107 and name HN )) 2.700 0.900 0.900 peak 2180 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 4.654 ppm2 7.253 CV 1 ASSI { 544} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 27 and name HN )) 3.000 1.100 1.100 peak 544 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 0.851 ppm2 7.281 CV 1 OR { 544} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 27 and name HN )) ASSI { 682} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 38 and name HN )) 3.500 1.600 1.600 peak 682 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.452 ppm2 7.761 CV 1 ASSI { 875} (( segid " " and resid 47 and name HB2 )) (( segid " " and resid 47 and name HN )) 2.900 1.100 1.100 peak 875 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 2.835 ppm2 7.820 CV 1 ASSI { 1790} (( segid " " and resid 93 and name HG3 )) (( segid " " and resid 93 and name HE )) 2.700 0.900 0.900 peak 1790 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.013 ppm2 7.759 CV 1 ASSI { 2343} (( segid " " and resid 113 and name HB2 )) (( segid " " and resid 113 and name HN )) 2.600 0.800 0.800 peak 2343 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 2.621 ppm2 8.442 CV 1 ASSI { 2069} (( segid " " and resid 103 and name HB )) (( segid " " and resid 103 and name HN )) 2.700 0.900 0.900 peak 2069 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 3.936 ppm2 8.175 CV 1 ASSI { 833} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HN )) 2.700 0.900 0.900 peak 833 spectrum 1 weight 0.10000E+01 volume 0.25476E-02 ppm1 4.249 ppm2 9.059 CV 1 ASSI { 649} ( segid " " and resid 37 and name HG1%) (( segid " " and resid 37 and name HN )) 2.700 0.900 0.900 peak 649 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 1.000 ppm2 8.183 CV 1 ASSI { 625} (( segid " " and resid 35 and name HA )) (( segid " " and resid 35 and name HN )) 2.700 0.900 0.900 peak 625 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 3.981 ppm2 8.015 CV 1 ASSI { 1001} ( segid " " and resid 53 and name HD1%) (( segid " " and resid 53 and name HN )) 2.700 0.900 0.900 peak 1001 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 0.857 ppm2 9.104 CV 1 ASSI { 1927} (( segid " " and resid 99 and name HG )) (( segid " " and resid 99 and name HN )) 2.500 0.800 0.800 peak 1927 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 1.730 ppm2 7.819 CV 1 ASSI { 1499} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 81 and name HN )) 2.700 0.900 0.900 peak 1499 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 0.847 ppm2 9.023 CV 1 ASSI { 1726} (( segid " " and resid 92 and name HB3 )) (( segid " " and resid 92 and name HN )) 3.200 1.200 1.200 peak 1726 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 2.379 ppm2 8.748 CV 1 ASSI { 2340} (( segid " " and resid 113 and name HA )) (( segid " " and resid 113 and name HN )) 2.700 0.900 0.900 peak 2340 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.577 ppm2 8.442 CV 1 ASSI { 455} (( segid " " and resid 22 and name HA )) (( segid " " and resid 22 and name HN )) 2.600 0.900 0.900 peak 455 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 4.560 ppm2 8.571 CV 1 ASSI { 69} (( segid " " and resid 7 and name HA )) (( segid " " and resid 7 and name HN )) 2.700 0.900 0.900 peak 69 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 3.872 ppm2 7.627 CV 1 ASSI { 641} (( segid " " and resid 37 and name HA )) (( segid " " and resid 37 and name HN )) 2.700 0.900 0.900 peak 641 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 3.500 ppm2 8.183 CV 1 ASSI { 1635} (( segid " " and resid 88 and name HG13)) (( segid " " and resid 88 and name HN )) 3.400 1.500 1.500 peak 1635 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 1.727 ppm2 8.505 CV 1 ASSI { 323} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 17 and name HN )) 3.000 1.100 1.100 peak 323 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 0.964 ppm2 7.764 CV 1 ASSI { 653} ( segid " " and resid 37 and name HG2%) (( segid " " and resid 37 and name HN )) 3.100 1.200 1.200 peak 653 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 1.086 ppm2 8.183 CV 1 ASSI { 898} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HN )) 2.700 0.900 0.900 peak 898 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 3.067 ppm2 8.306 CV 1 ASSI { 329} (( segid " " and resid 17 and name HG12)) (( segid " " and resid 17 and name HN )) 2.600 0.900 0.900 peak 329 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 1.087 ppm2 7.766 CV 1 ASSI { 1419} (( segid " " and resid 78 and name HA2 )) (( segid " " and resid 78 and name HN )) 2.800 1.000 1.000 peak 1419 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.281 ppm2 9.098 CV 1 ASSI { 1201} (( segid " " and resid 66 and name HA )) (( segid " " and resid 66 and name HN )) 2.700 0.900 0.900 peak 1201 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 4.291 ppm2 9.128 CV 1 ASSI { 47} (( segid " " and resid 6 and name HA )) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 47 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 3.989 ppm2 7.576 CV 1 ASSI { 595} (( segid " " and resid 31 and name HA1 )) (( segid " " and resid 31 and name HN )) 2.800 1.000 1.000 peak 595 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 3.844 ppm2 9.018 CV 1 ASSI { 1534} (( segid " " and resid 85 and name HA )) (( segid " " and resid 85 and name HN )) 2.800 0.900 0.900 peak 1534 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 4.320 ppm2 8.288 CV 1 ASSI { 1662} (( segid " " and resid 89 and name HB3 )) (( segid " " and resid 89 and name HN )) 2.700 0.900 0.900 peak 1662 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 2.216 ppm2 8.051 CV 1 ASSI { 2230} (( segid " " and resid 109 and name HB3 )) (( segid " " and resid 109 and name HN )) 2.700 0.900 0.900 peak 2230 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 3.941 ppm2 8.472 CV 1 ASSI { 1150} (( segid " " and resid 64 and name HB3 )) (( segid " " and resid 64 and name HN )) 3.100 1.200 1.200 peak 1150 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 2.043 ppm2 7.275 CV 1 ASSI { 602} (( segid " " and resid 32 and name HA )) (( segid " " and resid 32 and name HN )) 2.700 0.900 0.900 peak 602 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 4.888 ppm2 8.917 CV 1 ASSI { 1406} (( segid " " and resid 77 and name HA )) (( segid " " and resid 77 and name HN )) 2.600 0.900 0.900 peak 1406 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 4.519 ppm2 10.991 CV 1 ASSI { 838} (( segid " " and resid 46 and name HA )) (( segid " " and resid 46 and name HE )) 2.900 2.900 3.100 peak 838 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 4.282 ppm2 7.177 CV 1 ASSI { 621} (( segid " " and resid 33 and name HB3 )) (( segid " " and resid 33 and name HN )) 2.600 0.900 0.900 peak 621 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 4.109 ppm2 9.674 CV 1 ASSI { 1716} (( segid " " and resid 92 and name HA )) (( segid " " and resid 92 and name HN )) 2.700 0.900 0.900 peak 1716 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 3.925 ppm2 8.748 CV 1 ASSI { 179} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 10 and name HN )) 2.600 0.900 0.900 peak 179 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 1.859 ppm2 7.880 CV 1 ASSI { 524} (( segid " " and resid 27 and name HA )) (( segid " " and resid 27 and name HN )) 2.700 0.900 0.900 peak 524 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 4.606 ppm2 7.281 CV 1 ASSI { 178} (( segid " " and resid 10 and name HA )) (( segid " " and resid 10 and name HE )) 2.700 0.900 0.900 peak 178 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 4.008 ppm2 7.398 CV 1 ASSI { 1391} (( segid " " and resid 76 and name HB )) (( segid " " and resid 76 and name HN )) 2.700 0.900 0.900 peak 1391 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 1.858 ppm2 9.104 CV 1 ASSI { 2299} (( segid " " and resid 111 and name HG2 )) (( segid " " and resid 111 and name HN )) 2.700 0.900 0.900 peak 2299 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 2.290 ppm2 8.414 CV 1 ASSI { 605} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HN )) 2.600 0.800 0.800 peak 605 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 3.340 ppm2 8.917 CV 1 ASSI { 87} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HN )) 2.800 1.000 1.000 peak 87 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 1.479 ppm2 7.627 CV 1 ASSI { 672} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HN )) 3.100 1.200 1.200 peak 672 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 2.085 ppm2 7.761 CV 1 ASSI { 2227} (( segid " " and resid 109 and name HB2 )) (( segid " " and resid 109 and name HN )) 2.700 0.900 0.900 peak 2227 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 3.911 ppm2 8.472 CV 1 ASSI { 1105} (( segid " " and resid 60 and name HA )) (( segid " " and resid 60 and name HN )) 2.700 0.900 0.900 peak 1105 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 4.345 ppm2 7.436 CV 1 ASSI { 1623} ( segid " " and resid 88 and name HG2%) (( segid " " and resid 88 and name HN )) 3.200 1.300 1.300 peak 1623 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 0.960 ppm2 8.505 CV 1 ASSI { 1347} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 74 and name HN )) 3.000 1.200 1.200 peak 1347 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 0.778 ppm2 8.458 CV 1 ASSI { 1826} (( segid " " and resid 95 and name HA )) (( segid " " and resid 95 and name HN )) 2.700 0.900 0.900 peak 1826 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 4.191 ppm2 7.920 CV 1 ASSI { 1373} (( segid " " and resid 75 and name HE1 )) (( segid " " and resid 75 and name HD1 )) 2.700 0.900 0.900 peak 1373 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 9.998 ppm2 7.300 CV 1 ASSI { 507} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HN )) 2.700 0.900 0.900 peak 507 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 1.705 ppm2 7.485 CV 1 ASSI { 2281} (( segid " " and resid 111 and name HA )) (( segid " " and resid 111 and name HN )) 2.700 0.900 0.900 peak 2281 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 4.623 ppm2 8.414 CV 1 ASSI { 445} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HN )) 2.800 1.000 1.000 peak 445 spectrum 1 weight 0.10000E+01 volume 0.22750E-02 ppm1 2.211 ppm2 9.463 CV 1 ASSI { 1890} (( segid " " and resid 98 and name HA )) (( segid " " and resid 98 and name HN )) 2.700 0.900 0.900 peak 1890 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 4.092 ppm2 6.821 CV 1 ASSI { 722} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HN )) 3.100 1.200 1.200 peak 722 spectrum 1 weight 0.10000E+01 volume 0.25895E-02 ppm1 1.069 ppm2 7.707 CV 1 ASSI { 1766} (( segid " " and resid 93 and name HB2 )) (( segid " " and resid 93 and name HE )) 3.300 1.300 1.300 peak 1766 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 1.846 ppm2 7.759 CV 1 ASSI { 787} (( segid " " and resid 41 and name HA )) (( segid " " and resid 41 and name HN )) 2.700 0.900 0.900 peak 787 spectrum 1 weight 0.10000E+01 volume 0.25895E-02 ppm1 4.214 ppm2 9.124 CV 1 ASSI { 953} (( segid " " and resid 52 and name HG12)) (( segid " " and resid 52 and name HN )) 3.300 1.300 1.300 peak 953 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 0.890 ppm2 9.722 CV 1 ASSI { 878} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 47 and name HN )) 2.700 0.900 0.900 peak 878 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 2.930 ppm2 7.820 CV 1 ASSI { 1231} (( segid " " and resid 68 and name HD1 )) (( segid " " and resid 68 and name HE1 )) 2.800 0.900 0.900 peak 1231 spectrum 1 weight 0.10000E+01 volume 0.25895E-02 ppm1 7.402 ppm2 9.588 CV 1 ASSI { 1296} (( segid " " and resid 71 and name HB3 )) (( segid " " and resid 71 and name HN )) 2.900 1.100 1.100 peak 1296 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 2.867 ppm2 8.721 CV 1 ASSI { 1281} (( segid " " and resid 70 and name HB )) (( segid " " and resid 70 and name HN )) 2.900 1.000 1.000 peak 1281 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 4.406 ppm2 6.298 CV 1 ASSI { 1188} (( segid " " and resid 65 and name HA )) (( segid " " and resid 65 and name HN )) 2.700 0.900 0.900 peak 1188 spectrum 1 weight 0.10000E+01 volume 0.25895E-02 ppm1 4.206 ppm2 7.920 CV 1 ASSI { 1007} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 53 and name HN )) 2.700 0.900 0.900 peak 1007 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 1.095 ppm2 9.104 CV 1 ASSI { 2239} (( segid " " and resid 110 and name HA )) (( segid " " and resid 110 and name HN )) 2.700 0.900 0.900 peak 2239 spectrum 1 weight 0.10000E+01 volume 0.25895E-02 ppm1 4.386 ppm2 8.500 CV 1 ASSI { 377} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 18 and name HN )) 3.100 1.200 1.200 peak 377 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 0.204 ppm2 9.358 CV 1 ASSI { 190} (( segid " " and resid 10 and name HG2 )) (( segid " " and resid 10 and name HE )) 2.700 0.900 0.900 peak 190 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 1.529 ppm2 7.387 CV 1 ASSI { 959} (( segid " " and resid 52 and name HG13)) (( segid " " and resid 52 and name HN )) 2.600 0.800 0.800 peak 959 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 1.570 ppm2 9.722 CV 1 ASSI { 422} (( segid " " and resid 20 and name HA )) (( segid " " and resid 20 and name HN )) 2.700 0.900 0.900 peak 422 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 5.163 ppm2 9.297 CV 1 ASSI { 1652} (( segid " " and resid 89 and name HA )) (( segid " " and resid 89 and name HN )) 2.700 0.900 0.900 peak 1652 spectrum 1 weight 0.10000E+01 volume 0.26000E-02 ppm1 4.138 ppm2 8.051 CV 1 ASSI { 463} (( segid " " and resid 23 and name HA2 )) (( segid " " and resid 23 and name HN )) 2.600 0.900 0.900 peak 463 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 4.406 ppm2 8.902 CV 1 ASSI { 1783} (( segid " " and resid 93 and name HG3 )) (( segid " " and resid 93 and name HN )) 3.600 1.600 1.600 peak 1783 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 2.013 ppm2 7.518 CV 1 ASSI { 1791} (( segid " " and resid 93 and name HD2 )) (( segid " " and resid 93 and name HN )) 2.800 1.000 1.000 peak 1791 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 3.205 ppm2 7.518 CV 1 ASSI { 1561} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 86 and name HN )) 3.100 1.200 1.200 peak 1561 spectrum 1 weight 0.10000E+01 volume 0.26000E-02 ppm1 0.825 ppm2 7.828 CV 1 ASSI { 425} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HN )) 2.600 0.800 0.800 peak 425 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.946 ppm2 9.297 CV 1 ASSI { 155} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HN )) 3.100 1.200 1.200 peak 155 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.231 ppm2 8.411 CV 1 ASSI { 2251} (( segid " " and resid 110 and name HB3 )) (( segid " " and resid 110 and name HN )) 2.900 1.100 1.100 peak 2251 spectrum 1 weight 0.10000E+01 volume 0.26000E-02 ppm1 2.137 ppm2 8.500 CV 1 ASSI { 191} (( segid " " and resid 10 and name HG3 )) (( segid " " and resid 10 and name HN )) 3.100 1.200 1.200 peak 191 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 1.661 ppm2 7.880 CV 1 ASSI { 1465} (( segid " " and resid 80 and name HG )) (( segid " " and resid 80 and name HN )) 3.100 1.200 1.200 peak 1465 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 0.251 ppm2 8.024 CV 1 ASSI { 590} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HN )) 2.700 0.900 0.900 peak 590 spectrum 1 weight 0.10000E+01 volume 0.26105E-02 ppm1 3.417 ppm2 7.322 CV 1 ASSI { 1846} (( segid " " and resid 95 and name HG3 )) (( segid " " and resid 95 and name HN )) 2.700 0.900 0.900 peak 1846 spectrum 1 weight 0.10000E+01 volume 0.21178E-02 ppm1 2.313 ppm2 7.920 CV 1 ASSI { 4054} ( segid " " and resid 53 and name HD1%) (( segid " " and resid 52 and name HN )) 3.300 1.400 1.400 peak 4054 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 0.829 ppm2 9.722 CV 1 ASSI { 3284} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 79 and name HN )) 2.900 2.900 3.100 peak 3284 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 0.894 ppm2 7.924 CV 1 ASSI { 3308} ( segid " " and resid 104 and name HB% ) (( segid " " and resid 103 and name HN )) 3.100 1.200 1.200 peak 3308 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 1.476 ppm2 8.177 CV 1 ASSI { 3312} ( segid " " and resid 37 and name HG2%) (( segid " " and resid 38 and name HE22)) 2.700 2.700 3.300 peak 3312 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 1.087 ppm2 7.382 CV 1 ASSI { 3344} ( segid " " and resid 96 and name HD2%) ( segid " " and resid 91 and name HE% ) 2.200 2.200 3.800 peak 3344 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.798 ppm2 6.758 CV 1 OR { 3344} ( segid " " and resid 96 and name HD1%) ( segid " " and resid 91 and name HE% ) ASSI { 3375} (( segid " " and resid 75 and name HA )) (( segid " " and resid 75 and name HD1 )) 2.800 2.800 3.200 peak 3375 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 5.074 ppm2 7.294 CV 1 ASSI { 3347} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 89 and name HN )) 2.900 2.900 3.100 peak 3347 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 2.669 ppm2 8.051 CV 1 ASSI { 3388} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 82 and name HN )) 3.100 1.200 1.200 peak 3388 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.881 ppm2 6.384 CV 1 ASSI { 3410} (( segid " " and resid 93 and name HG2 )) (( segid " " and resid 95 and name HN )) 3.200 3.200 2.800 peak 3410 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 1.776 ppm2 7.918 CV 1 ASSI { 3499} (( segid " " and resid 19 and name HA )) (( segid " " and resid 75 and name HD1 )) 2.800 1.000 1.000 peak 3499 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 5.505 ppm2 7.286 CV 1 ASSI { 3508} ( segid " " and resid 12 and name HG2%) ( segid " " and resid 65 and name HE% ) 3.500 1.500 1.500 peak 3508 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 0.836 ppm2 6.663 CV 1 ASSI { 3532} (( segid " " and resid 18 and name HG )) ( segid " " and resid 20 and name HE% ) 2.700 0.900 0.900 peak 3532 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 0.878 ppm2 6.322 CV 1 ASSI { 3555} (( segid " " and resid 106 and name HG3 )) (( segid " " and resid 108 and name HN )) 3.100 3.100 2.900 peak 3555 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 1.362 ppm2 7.530 CV 1 ASSI { 3716} ( segid " " and resid 62 and name HD1%) ( segid " " and resid 65 and name HD% ) 2.900 2.900 3.100 peak 3716 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.223 ppm2 6.970 CV 1 ASSI { 3609} (( segid " " and resid 54 and name HG2 )) (( segid " " and resid 54 and name HE21)) 2.900 1.000 1.000 peak 3609 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 2.431 ppm2 6.841 CV 1 ASSI { 3634} (( segid " " and resid 94 and name HA2 )) (( segid " " and resid 97 and name HE21)) 3.500 1.500 1.500 peak 3634 spectrum 1 weight 0.10000E+01 volume 0.25266E-02 ppm1 4.219 ppm2 6.663 CV 1 ASSI { 3668} (( segid " " and resid 92 and name HA )) ( segid " " and resid 91 and name HD% ) 2.800 1.000 1.000 peak 3668 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 3.929 ppm2 6.911 CV 1 ASSI { 3685} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 20 and name HN )) 2.700 0.900 0.900 peak 3685 spectrum 1 weight 0.10000E+01 volume 0.25371E-02 ppm1 0.876 ppm2 9.295 CV 1 ASSI { 3776} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 19 and name HN )) 3.300 1.400 1.400 peak 3776 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 2.819 ppm2 8.946 CV 1 ASSI { 3780} (( segid " " and resid 58 and name HA )) (( segid " " and resid 62 and name HN )) 2.800 2.800 3.200 peak 3780 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 3.414 ppm2 9.102 CV 1 ASSI { 3803} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 102 and name HN )) 3.200 1.300 1.300 peak 3803 spectrum 1 weight 0.10000E+01 volume 0.24008E-02 ppm1 1.687 ppm2 8.553 CV 1 ASSI { 3922} (( segid " " and resid 47 and name HA )) ( segid " " and resid 47 and name HE% ) 3.000 3.000 3.000 peak 3922 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 4.997 ppm2 7.093 CV 1 ASSI { 3860} (( segid " " and resid 88 and name HG12)) (( segid " " and resid 36 and name HN )) 2.800 2.800 3.200 peak 3860 spectrum 1 weight 0.10000E+01 volume 0.25686E-02 ppm1 1.528 ppm2 8.022 CV 1 ASSI { 3861} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 75 and name HE1 )) 2.200 2.200 3.800 peak 3861 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 0.359 ppm2 9.998 CV 1 ASSI { 3877} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 18 and name HN )) 2.800 2.800 3.200 peak 3877 spectrum 1 weight 0.10000E+01 volume 0.24113E-02 ppm1 1.018 ppm2 9.358 CV 1 ASSI { 3949} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 82 and name HN )) 3.000 1.100 1.100 peak 3949 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 0.746 ppm2 6.381 CV 1 ASSI { 3955} (( segid " " and resid 52 and name HG12)) ( segid " " and resid 20 and name HD% ) 2.400 2.400 3.600 peak 3955 spectrum 1 weight 0.10000E+01 volume 0.25895E-02 ppm1 0.886 ppm2 6.911 CV 1 ASSI { 3970} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 42 and name HN )) 3.100 1.200 1.200 peak 3970 spectrum 1 weight 0.10000E+01 volume 0.24323E-02 ppm1 1.086 ppm2 7.524 CV 1 ASSI { 4023} (( segid " " and resid 97 and name HG3 )) (( segid " " and resid 97 and name HE21)) 2.600 0.800 0.800 peak 4023 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 2.744 ppm2 6.677 CV 1 OR { 4023} (( segid " " and resid 97 and name HG2 )) (( segid " " and resid 97 and name HE21)) ASSI { 4081} (( segid " " and resid 81 and name HB )) (( segid " " and resid 74 and name HN )) 3.000 1.100 1.100 peak 4081 spectrum 1 weight 0.10000E+01 volume 0.26000E-02 ppm1 1.522 ppm2 8.442 CV 1 ASSI { 4043} (( segid " " and resid 56 and name HD2 )) (( segid " " and resid 55 and name HN )) 3.100 3.100 2.900 peak 4043 spectrum 1 weight 0.10000E+01 volume 0.24428E-02 ppm1 3.394 ppm2 7.010 CV 1 ASSI { 59} (( segid " " and resid 6 and name HG3 )) (( segid " " and resid 6 and name HN )) 2.700 0.900 0.900 peak 59 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 2.313 ppm2 7.576 CV 1 OR { 59} (( segid " " and resid 6 and name HG2 )) (( segid " " and resid 6 and name HN )) ASSI { 1857} (( segid " " and resid 96 and name HB2 )) (( segid " " and resid 96 and name HN )) 2.700 0.900 0.900 peak 1857 spectrum 1 weight 0.10000E+01 volume 0.23903E-02 ppm1 2.346 ppm2 7.287 CV 1 OR { 1857} (( segid " " and resid 96 and name HB3 )) (( segid " " and resid 96 and name HN )) ASSI { 2391} (( segid " " and resid 7 and name HN )) (( segid " " and resid 8 and name HN )) 2.700 0.900 0.900 peak 2391 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 7.627 ppm2 7.969 CV 1 ASSI { 3246} (( segid " " and resid 114 and name HN )) (( segid " " and resid 115 and name HN )) 2.700 0.900 0.900 peak 3246 spectrum 1 weight 0.10000E+01 volume 0.24952E-02 ppm1 8.168 ppm2 7.999 CV 1 ASSI { 2664} (( segid " " and resid 43 and name HN )) (( segid " " and resid 42 and name HN )) 2.700 0.900 0.900 peak 2664 spectrum 1 weight 0.10000E+01 volume 0.25790E-02 ppm1 7.723 ppm2 7.520 CV 1 ASSI { 3383} (( segid " " and resid 63 and name HD3 )) ( segid " " and resid 71 and name HE% ) 2.500 0.800 0.800 peak 3383 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 3.850 ppm2 7.351 CV 1 ASSI { 3957} ( segid " " and resid 100 and name HG2%) (( segid " " and resid 104 and name HN )) 2.800 1.000 1.000 peak 3957 spectrum 1 weight 0.10000E+01 volume 0.24637E-02 ppm1 0.956 ppm2 8.646 CV 1 ASSI { 2830} (( segid " " and resid 64 and name HA )) (( segid " " and resid 68 and name HN )) 2.700 2.700 3.300 peak 2830 spectrum 1 weight 0.10000E+01 volume 0.24742E-02 ppm1 4.206 ppm2 7.556 CV 1 ASSI { 3519} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 8 and name HN )) 2.200 2.200 3.800 peak 3519 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 1.592 ppm2 7.974 CV 1 ASSI { 3583} (( segid " " and resid 59 and name HA )) ( segid " " and resid 71 and name HE% ) 2.600 2.600 3.400 peak 3583 spectrum 1 weight 0.10000E+01 volume 0.25057E-02 ppm1 3.751 ppm2 7.351 CV 1 ASSI { 4099} (( segid " " and resid 63 and name HD3 )) ( segid " " and resid 71 and name HD% ) 3.100 1.200 1.200 peak 4099 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 3.849 ppm2 7.290 CV 1 ASSI { 4104} ( segid " " and resid 62 and name HD1%) ( segid " " and resid 20 and name HE% ) 2.700 0.900 0.900 peak 4104 spectrum 1 weight 0.10000E+01 volume 0.25161E-02 ppm1 0.222 ppm2 6.323 CV 1 ASSI { 3808} ( segid " " and resid 62 and name HD1%) ( segid " " and resid 20 and name HD% ) 2.700 0.900 0.900 peak 3808 spectrum 1 weight 0.10000E+01 volume 0.25581E-02 ppm1 0.222 ppm2 6.928 CV 1 ASSI { 3902} (( segid " " and resid 17 and name HG13)) (( segid " " and resid 48 and name HN )) 3.300 3.300 2.700 peak 3902 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 1.148 ppm2 8.314 CV 1 ASSI { 399} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HN )) 2.700 0.900 0.900 peak 399 spectrum 1 weight 0.10000E+01 volume 0.24532E-02 ppm1 2.162 ppm2 8.947 CV 1 OR { 399} (( segid " " and resid 19 and name HB2 )) (( segid " " and resid 19 and name HN )) ASSI { 4113} (( segid " " and resid 11 and name HB2 )) ( segid " " and resid 20 and name HE% ) 2.900 2.900 3.100 peak 4113 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 2.371 ppm2 6.329 CV 1 OR { 4113} (( segid " " and resid 11 and name HB3 )) ( segid " " and resid 20 and name HE% ) ASSI { 4114} (( segid " " and resid 69 and name HB3 )) (( segid " " and resid 70 and name HN )) 3.100 1.200 1.200 peak 4114 spectrum 1 weight 0.10000E+01 volume 0.24218E-02 ppm1 2.441 ppm2 6.301 CV 1 ASSI { 2628} (( segid " " and resid 41 and name HA )) ( segid " " and resid 47 and name HE% ) 2.600 0.800 0.800 peak 2628 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 4.196 ppm2 7.087 CV 1 ASSI { 2418} (( segid " " and resid 100 and name HA )) (( segid " " and resid 103 and name HA )) 2.800 2.800 3.200 peak 2418 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 3.704 ppm2 4.277 CV 1 ASSI { 2860} (( segid " " and resid 91 and name HA )) ( segid " " and resid 91 and name HD% ) 2.500 0.800 0.800 peak 2860 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 4.621 ppm2 6.907 CV 1 ASSI { 2847} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 5 and name HA )) 2.500 0.800 0.800 peak 2847 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.725 ppm2 3.482 CV 1 ASSI { 2498} ( segid " " and resid 50 and name HG1%) ( segid " " and resid 58 and name HD1%) 2.600 2.600 3.400 peak 2498 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.490 ppm2 0.952 CV 1 ASSI { 2565} ( segid " " and resid 103 and name HG2%) ( segid " " and resid 107 and name HD% ) 2.400 0.700 0.700 peak 2565 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.375 ppm2 7.321 CV 1 ASSI { 2247} (( segid " " and resid 107 and name HB3 )) ( segid " " and resid 107 and name HD% ) 2.600 0.800 0.800 peak 2247 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.397 ppm2 7.321 CV 1 ASSI { 3010} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 49 and name HA )) 2.900 2.900 3.100 peak 3010 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.529 ppm2 5.834 CV 1 ASSI { 2227} (( segid " " and resid 49 and name HA )) ( segid " " and resid 49 and name HE% ) 2.800 2.800 3.200 peak 2227 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 5.830 ppm2 6.794 CV 1 ASSI { 2413} (( segid " " and resid 72 and name HD2 )) (( segid " " and resid 72 and name HD3 )) 2.300 0.700 0.700 peak 2413 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.560 ppm2 4.092 CV 1 ASSI { 2282} (( segid " " and resid 58 and name HB )) (( segid " " and resid 55 and name HA )) 3.000 3.000 3.000 peak 2282 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.857 ppm2 5.369 CV 1 ASSI { 2180} (( segid " " and resid 112 and name HD2 )) (( segid " " and resid 111 and name HA )) 2.600 0.800 0.800 peak 2180 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.724 ppm2 4.610 CV 1 ASSI { 2218} (( segid " " and resid 47 and name HB3 )) ( segid " " and resid 47 and name HD% ) 2.500 0.800 0.800 peak 2218 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.922 ppm2 7.276 CV 1 ASSI { 2272} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 20 and name HA )) 2.700 0.900 0.900 peak 2272 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.224 ppm2 5.148 CV 1 ASSI { 2341} (( segid " " and resid 50 and name HA )) (( segid " " and resid 49 and name HA )) 2.700 2.700 3.300 peak 2341 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 3.669 ppm2 5.835 CV 1 ASSI { 2422} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 8 and name HA )) 2.800 2.800 3.200 peak 2422 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 -0.316 ppm2 3.394 CV 1 ASSI { 3241} ( segid " " and resid 8 and name HG2%) ( segid " " and resid 18 and name HD2%) 3.000 3.000 3.000 peak 3241 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.272 ppm2 0.553 CV 1 ASSI { 2938} (( segid " " and resid 12 and name HG13)) ( segid " " and resid 20 and name HE% ) 3.200 1.300 1.300 peak 2938 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.562 ppm2 6.326 CV 1 ASSI { 2184} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 28 and name HA )) 2.500 2.500 3.500 peak 2184 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 3.525 ppm2 4.671 CV 1 ASSI { 2348} (( segid " " and resid 46 and name HA )) (( segid " " and resid 47 and name HA )) 2.700 2.700 3.300 peak 2348 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.232 ppm2 4.984 CV 1 ASSI { 2813} ( segid " " and resid 49 and name HE% ) ( segid " " and resid 47 and name HE% ) 2.000 2.000 4.000 peak 2813 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 6.784 ppm2 7.096 CV 1 ASSI { 3289} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 18 and name HG )) 2.400 0.700 0.700 peak 3289 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.529 ppm2 0.875 CV 1 ASSI { 3312} ( segid " " and resid 17 and name HG2%) ( segid " " and resid 17 and name HD1%) 2.500 0.800 0.800 peak 3312 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.987 ppm2 1.737 CV 1 ASSI { 2185} (( segid " " and resid 28 and name HD3 )) (( segid " " and resid 27 and name HA )) 2.500 0.800 0.800 peak 2185 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.536 ppm2 4.607 CV 1 ASSI { 2683} (( segid " " and resid 39 and name HA )) (( segid " " and resid 40 and name HA )) 2.600 2.600 3.400 peak 2683 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 3.268 ppm2 3.866 CV 1 ASSI { 2933} (( segid " " and resid 5 and name HG12)) ( segid " " and resid 65 and name HD% ) 2.400 0.700 0.700 peak 2933 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.241 ppm2 6.968 CV 1 ASSI { 3018} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 19 and name HA )) 2.900 2.900 3.100 peak 3018 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.325 ppm2 5.486 CV 1 ASSI { 2177} (( segid " " and resid 16 and name HD2 )) (( segid " " and resid 15 and name HA )) 2.600 0.800 0.800 peak 2177 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.460 ppm2 5.189 CV 1 ASSI { 2361} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 51 and name HA )) 2.800 2.800 3.200 peak 2361 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.677 ppm2 5.513 CV 1 ASSI { 2650} (( segid " " and resid 72 and name HD3 )) ( segid " " and resid 32 and name HD% ) 2.700 0.900 0.900 peak 2650 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.091 ppm2 7.633 CV 1 ASSI { 3215} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 40 and name HB2 )) 2.900 1.000 1.000 peak 3215 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.533 ppm2 0.984 CV 1 ASSI { 3307} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 40 and name HB3 )) 2.500 0.800 0.800 peak 3307 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.329 ppm2 1.071 CV 1 ASSI { 3176} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 47 and name HB2 )) 2.800 1.000 1.000 peak 3176 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.530 ppm2 2.830 CV 1 ASSI { 2696} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 75 and name HB3 )) 3.400 1.400 1.400 peak 2696 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.273 ppm2 3.190 CV 1 ASSI { 3350} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HB3 )) 2.300 0.600 0.600 peak 3350 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.529 ppm2 1.917 CV 1 ASSI { 3330} (( segid " " and resid 40 and name HB2 )) ( segid " " and resid 47 and name HE% ) 3.000 1.100 1.100 peak 3330 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.987 ppm2 7.088 CV 1 ASSI { 2948} ( segid " " and resid 104 and name HB% ) ( segid " " and resid 107 and name HD% ) 2.900 2.900 3.100 peak 2948 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.472 ppm2 7.320 CV 1 ASSI { 2178} (( segid " " and resid 16 and name HD3 )) (( segid " " and resid 15 and name HA )) 2.400 0.700 0.700 peak 2178 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.644 ppm2 5.189 CV 1 ASSI { 3200} (( segid " " and resid 17 and name HG13)) ( segid " " and resid 17 and name HD1%) 2.400 0.700 0.700 peak 3200 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.134 ppm2 1.738 CV 1 ASSI { 2811} ( segid " " and resid 20 and name HE% ) ( segid " " and resid 20 and name HD% ) 2.400 0.700 0.700 peak 2811 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 6.322 ppm2 6.930 CV 1 ASSI { 3293} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 40 and name HG )) 2.500 0.800 0.800 peak 3293 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.327 ppm2 1.042 CV 1 ASSI { 2307} ( segid " " and resid 60 and name HB% ) (( segid " " and resid 57 and name HA )) 2.600 0.800 0.800 peak 2307 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.597 ppm2 4.430 CV 1 ASSI { 3076} (( segid " " and resid 105 and name HA )) (( segid " " and resid 112 and name HA )) 2.600 2.600 3.400 peak 3076 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.146 ppm2 4.446 CV 1 ASSI { 2896} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 65 and name HE% ) 2.500 0.800 0.800 peak 2896 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 -0.314 ppm2 6.660 CV 1 ASSI { 2396} (( segid " " and resid 58 and name HB )) (( segid " " and resid 52 and name HA )) 2.600 0.800 0.800 peak 2396 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.840 ppm2 3.895 CV 1 ASSI { 2721} (( segid " " and resid 40 and name HB3 )) (( segid " " and resid 40 and name HA )) 2.500 0.800 0.800 peak 2721 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.070 ppm2 3.871 CV 1 ASSI { 2327} (( segid " " and resid 72 and name HD3 )) (( segid " " and resid 21 and name HA )) 2.600 2.600 3.400 peak 2327 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 4.088 ppm2 5.062 CV 1 ASSI { 3207} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 74 and name HG )) 2.700 2.700 3.300 peak 3207 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 0.540 ppm2 1.384 CV 1 ASSI { 2345} (( segid " " and resid 54 and name HA )) (( segid " " and resid 55 and name HA )) 2.600 2.600 3.400 peak 2345 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.584 ppm2 5.376 CV 1 ASSI { 2716} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 82 and name HA2 )) 2.600 0.900 0.900 peak 2716 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.823 ppm2 3.868 CV 1 ASSI { 2346} (( segid " " and resid 16 and name HA )) (( segid " " and resid 15 and name HA )) 2.700 2.700 3.300 peak 2346 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.352 ppm2 5.192 CV 1 ASSI { 2520} ( segid " " and resid 62 and name HD1%) ( segid " " and resid 71 and name HD% ) 2.800 2.800 3.200 peak 2520 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.214 ppm2 7.290 CV 1 ASSI { 3164} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 82 and name HA1 )) 2.700 2.700 3.300 peak 3164 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 0.330 ppm2 2.197 CV 1 ASSI { 2711} ( segid " " and resid 37 and name HG1%) (( segid " " and resid 38 and name HG3 )) 3.100 1.200 1.200 peak 2711 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.007 ppm2 2.434 CV 1 ASSI { 2326} (( segid " " and resid 46 and name HA )) (( segid " " and resid 45 and name HA )) 2.600 2.600 3.400 peak 2326 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 4.229 ppm2 4.920 CV 1 ASSI { 2363} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 21 and name HA )) 2.400 0.700 0.700 peak 2363 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 0.224 ppm2 5.062 CV 1 ASSI { 2174} (( segid " " and resid 56 and name HD3 )) (( segid " " and resid 55 and name HA )) 2.400 0.700 0.700 peak 2174 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.897 ppm2 5.372 CV 1 ASSI { 2914} ( segid " " and resid 18 and name HD2%) ( segid " " and resid 20 and name HD% ) 2.800 0.900 0.900 peak 2914 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.528 ppm2 6.923 CV 1 ASSI { 3121} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 12 and name HA )) 2.400 0.700 0.700 peak 3121 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.530 ppm2 3.510 CV 1 ASSI { 2310} (( segid " " and resid 97 and name HB3 )) (( segid " " and resid 43 and name HA )) 2.600 0.800 0.800 peak 2310 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 2.151 ppm2 4.455 CV 1 ASSI { 2595} (( segid " " and resid 78 and name HA1 )) (( segid " " and resid 75 and name HE3 )) 2.500 0.800 0.800 peak 2595 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 3.622 ppm2 7.037 CV 1 ASSI { 3254} (( segid " " and resid 5 and name HG13)) ( segid " " and resid 65 and name HD% ) 3.100 1.200 1.200 peak 3254 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.460 ppm2 6.969 CV 1 ASSI { 3110} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 70 and name HA )) 2.800 2.800 3.200 peak 3110 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 0.678 ppm2 4.556 CV 1 ASSI { 2217} (( segid " " and resid 47 and name HB2 )) ( segid " " and resid 47 and name HD% ) 2.500 0.800 0.800 peak 2217 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 2.829 ppm2 7.279 CV 1 ASSI { 2542} (( segid " " and resid 16 and name HG3 )) ( segid " " and resid 107 and name HE% ) 2.700 2.700 3.300 peak 2542 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.231 ppm2 6.790 CV 1 OR { 2542} (( segid " " and resid 16 and name HG2 )) ( segid " " and resid 107 and name HE% ) ASSI { 2622} (( segid " " and resid 48 and name HA )) ( segid " " and resid 47 and name HD% ) 2.600 0.800 0.800 peak 2622 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.822 ppm2 7.276 CV 1 ASSI { 3095} (( segid " " and resid 59 and name HB3 )) (( segid " " and resid 57 and name HA )) 2.600 2.600 3.400 peak 3095 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 2.043 ppm2 4.428 CV 1 ASSI { 2687} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 51 and name HB2 )) 2.500 0.800 0.800 peak 2687 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 2.264 ppm2 2.895 CV 1 OR { 2687} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 51 and name HB3 )) ASSI { 3308} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 40 and name HB2 )) 2.500 0.800 0.800 peak 3308 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.329 ppm2 0.984 CV 1 ASSI { 2232} (( segid " " and resid 65 and name HA )) ( segid " " and resid 65 and name HD% ) 2.600 0.900 0.900 peak 2232 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 4.196 ppm2 6.968 CV 1 ASSI { 2400} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HD3 )) 2.800 2.800 3.200 peak 2400 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.909 ppm2 3.648 CV 1 ASSI { 2868} (( segid " " and resid 77 and name HB3 )) ( segid " " and resid 107 and name HE% ) 3.300 1.400 1.400 peak 2868 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 3.483 ppm2 6.789 CV 1 ASSI { 2665} (( segid " " and resid 46 and name HB3 )) (( segid " " and resid 47 and name HA )) 2.600 2.600 3.400 peak 2665 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.808 ppm2 4.985 CV 1 ASSI { 3133} (( segid " " and resid 74 and name HG )) (( segid " " and resid 87 and name HA )) 2.700 2.700 3.300 peak 3133 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.382 ppm2 3.364 CV 1 ASSI { 2817} (( segid " " and resid 71 and name HA )) ( segid " " and resid 71 and name HE% ) 2.700 2.700 3.300 peak 2817 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 4.593 ppm2 7.353 CV 1 ASSI { 2320} (( segid " " and resid 18 and name HA )) (( segid " " and resid 49 and name HA )) 3.000 1.100 1.100 peak 2320 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.983 ppm2 5.836 CV 1 ASSI { 3418} (( segid " " and resid 71 and name HA )) (( segid " " and resid 71 and name HZ )) 2.600 2.600 3.400 peak 3418 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 4.591 ppm2 7.394 CV 1 ASSI { 3322} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 52 and name HG13)) 2.600 0.800 0.800 peak 3322 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.678 ppm2 1.576 CV 1 ASSI { 2431} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 75 and name HB3 )) 2.500 0.800 0.800 peak 2431 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.847 ppm2 3.187 CV 1 ASSI { 2607} (( segid " " and resid 77 and name HB2 )) ( segid " " and resid 107 and name HE% ) 2.600 0.900 0.900 peak 2607 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 2.326 ppm2 6.789 CV 1 ASSI { 2251} (( segid " " and resid 107 and name HA )) ( segid " " and resid 107 and name HD% ) 2.500 0.800 0.800 peak 2251 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 4.639 ppm2 7.322 CV 1 ASSI { 2954} ( segid " " and resid 66 and name HB% ) (( segid " " and resid 75 and name HZ3 )) 2.900 1.000 1.000 peak 2954 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 1.855 ppm2 7.206 CV 1 ASSI { 2420} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 71 and name HB2 )) 2.400 0.700 0.700 peak 2420 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.224 ppm2 2.730 CV 1 ASSI { 2390} (( segid " " and resid 98 and name HG3 )) (( segid " " and resid 95 and name HA )) 2.500 0.800 0.800 peak 2390 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 2.455 ppm2 4.184 CV 1 ASSI { 2215} (( segid " " and resid 32 and name HA )) ( segid " " and resid 32 and name HD% ) 2.600 0.800 0.800 peak 2215 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 4.874 ppm2 7.634 CV 1 ASSI { 3425} (( segid " " and resid 63 and name HB2 )) (( segid " " and resid 63 and name HA )) 2.600 0.900 0.900 peak 3425 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 2.033 ppm2 4.548 CV 1 ASSI { 2429} ( segid " " and resid 42 and name HB% ) (( segid " " and resid 39 and name HA )) 2.500 0.800 0.800 peak 2429 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 1.657 ppm2 3.275 CV 1 ASSI { 3259} (( segid " " and resid 106 and name HG2 )) ( segid " " and resid 107 and name HD% ) 2.900 2.900 3.100 peak 3259 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.781 ppm2 7.321 CV 1 ASSI { 2951} (( segid " " and resid 17 and name HB )) ( segid " " and resid 47 and name HD% ) 3.000 3.000 3.000 peak 2951 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 1.977 ppm2 7.277 CV 1 ASSI { 2648} ( segid " " and resid 65 and name HD% ) (( segid " " and resid 75 and name HZ2 )) 2.700 2.700 3.300 peak 2648 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 6.962 ppm2 7.403 CV 1 ASSI { 2830} (( segid " " and resid 62 and name HG )) ( segid " " and resid 71 and name HE% ) 2.800 1.000 1.000 peak 2830 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 1.555 ppm2 7.349 CV 1 ASSI { 2999} (( segid " " and resid 104 and name HA )) ( segid " " and resid 107 and name HE% ) 3.000 3.000 3.000 peak 2999 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 4.196 ppm2 6.789 CV 1 ASSI { 2757} ( segid " " and resid 105 and name HB% ) (( segid " " and resid 102 and name HB2 )) 2.000 2.000 4.000 peak 2757 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 1.505 ppm2 2.077 CV 1 ASSI { 2911} (( segid " " and resid 12 and name HG12)) ( segid " " and resid 20 and name HE% ) 2.400 0.700 0.700 peak 2911 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.164 ppm2 6.326 CV 1 ASSI { 2823} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 71 and name HE% ) 2.500 0.800 0.800 peak 2823 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 3.233 ppm2 7.352 CV 1 ASSI { 2437} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 91 and name HB2 )) 3.400 1.400 1.400 peak 2437 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.717 ppm2 3.056 CV 1 ASSI { 2722} ( segid " " and resid 96 and name HD2%) (( segid " " and resid 97 and name HA )) 2.600 2.600 3.400 peak 2722 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 1.011 ppm2 3.834 CV 1 OR { 2722} ( segid " " and resid 96 and name HD1%) (( segid " " and resid 97 and name HA )) ASSI { 2462} (( segid " " and resid 100 and name HB )) (( segid " " and resid 113 and name HB2 )) 2.600 2.600 3.400 peak 2462 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 2.154 ppm2 2.607 CV 1 ASSI { 2731} ( segid " " and resid 41 and name HB% ) (( segid " " and resid 38 and name HA )) 2.500 0.800 0.800 peak 2731 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 1.551 ppm2 3.950 CV 1 ASSI { 2322} (( segid " " and resid 71 and name HA )) (( segid " " and resid 21 and name HA )) 2.900 2.900 3.100 peak 2322 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 4.597 ppm2 5.061 CV 1 ASSI { 2286} ( segid " " and resid 66 and name HB% ) (( segid " " and resid 68 and name HA )) 2.800 2.800 3.200 peak 2286 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 1.855 ppm2 4.873 CV 1 ASSI { 2194} (( segid " " and resid 18 and name HG )) (( segid " " and resid 49 and name HA )) 2.800 2.800 3.200 peak 2194 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.865 ppm2 5.834 CV 1 ASSI { 2809} ( segid " " and resid 65 and name HD% ) (( segid " " and resid 75 and name HH2 )) 2.600 2.600 3.400 peak 2809 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 6.965 ppm2 7.175 CV 1 ASSI { 2275} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 48 and name HA )) 3.000 1.100 1.100 peak 2275 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.189 ppm2 4.824 CV 1 ASSI { 2395} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 6 and name HA )) 2.700 2.700 3.300 peak 2395 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 1.900 ppm2 3.978 CV 1 ASSI { 2872} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 40 and name HA )) 2.500 0.800 0.800 peak 2872 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.533 ppm2 3.873 CV 1 ASSI { 2324} (( segid " " and resid 77 and name HA )) (( segid " " and resid 76 and name HA )) 3.200 1.300 1.300 peak 2324 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 4.501 ppm2 5.244 CV 1 ASSI { 2328} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 32 and name HA )) 2.000 2.000 4.000 peak 2328 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 2.660 ppm2 4.880 CV 1 ASSI { 2801} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 32 and name HA )) 2.000 2.000 4.000 peak 2801 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 3.116 ppm2 4.880 CV 1 ASSI { 2901} ( segid " " and resid 40 and name HD2%) ( segid " " and resid 47 and name HE% ) 2.700 0.900 0.900 peak 2901 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.534 ppm2 7.087 CV 1 ASSI { 2838} (( segid " " and resid 52 and name HG12)) ( segid " " and resid 71 and name HD% ) 2.600 0.900 0.900 peak 2838 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.909 ppm2 7.294 CV 1 ASSI { 2573} ( segid " " and resid 12 and name HG2%) ( segid " " and resid 71 and name HE% ) 2.700 2.700 3.300 peak 2573 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.820 ppm2 7.352 CV 1 ASSI { 2403} ( segid " " and resid 42 and name HB% ) (( segid " " and resid 43 and name HB3 )) 2.700 2.700 3.300 peak 2403 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 1.654 ppm2 3.563 CV 1 ASSI { 3232} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 5 and name HG2%) 2.700 2.700 3.300 peak 3232 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 -0.314 ppm2 0.750 CV 1 ASSI { 2274} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 68 and name HA )) 2.000 2.000 4.000 peak 2274 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.356 ppm2 4.878 CV 1 ASSI { 2684} (( segid " " and resid 5 and name HA )) (( segid " " and resid 6 and name HA )) 2.600 2.600 3.400 peak 2684 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 3.482 ppm2 3.993 CV 1 ASSI { 2935} (( segid " " and resid 12 and name HB )) ( segid " " and resid 65 and name HE% ) 2.900 2.900 3.100 peak 2935 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 1.440 ppm2 6.659 CV 1 ASSI { 3050} (( segid " " and resid 71 and name HB3 )) (( segid " " and resid 21 and name HA )) 2.700 0.900 0.900 peak 3050 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 2.835 ppm2 5.062 CV 1 ASSI { 2321} (( segid " " and resid 17 and name HA )) (( segid " " and resid 18 and name HA )) 2.700 2.700 3.300 peak 2321 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 4.614 ppm2 4.988 CV 1 ASSI { 2605} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 75 and name HE3 )) 3.200 1.300 1.300 peak 2605 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 2.898 ppm2 7.039 CV 1 ASSI { 2541} ( segid " " and resid 103 and name HG2%) ( segid " " and resid 107 and name HE% ) 2.400 0.700 0.700 peak 2541 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 1.375 ppm2 6.789 CV 1 ASSI { 2822} (( segid " " and resid 70 and name HA )) ( segid " " and resid 71 and name HE% ) 2.600 0.900 0.900 peak 2822 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 4.556 ppm2 7.352 CV 1 ASSI { 2409} (( segid " " and resid 92 and name HG3 )) (( segid " " and resid 89 and name HA )) 2.500 0.800 0.800 peak 2409 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 2.757 ppm2 4.128 CV 1 ASSI { 2351} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 82 and name HA2 )) 2.900 2.900 3.100 peak 2351 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 -0.220 ppm2 3.857 CV 1 ASSI { 2732} ( segid " " and resid 105 and name HB% ) (( segid " " and resid 106 and name HA )) 2.600 2.600 3.400 peak 2732 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.501 ppm2 3.955 CV 1 ASSI { 2392} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 104 and name HA )) 2.500 0.800 0.800 peak 2392 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.896 ppm2 4.183 CV 1 ASSI { 2910} ( segid " " and resid 52 and name HD1%) ( segid " " and resid 20 and name HE% ) 3.000 3.000 3.000 peak 2910 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.203 ppm2 6.327 CV 1 ASSI { 2748} (( segid " " and resid 18 and name HG )) (( segid " " and resid 20 and name HB2 )) 2.700 2.700 3.300 peak 2748 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.847 ppm2 2.948 CV 1 ASSI { 2182} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HA )) 2.400 0.700 0.700 peak 2182 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 2.041 ppm2 4.673 CV 1 ASSI { 2977} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 47 and name HD% ) 2.500 0.800 0.800 peak 2977 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 3.055 ppm2 7.277 CV 1 ASSI { 3111} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 29 and name HA )) 2.800 1.000 1.000 peak 3111 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.846 ppm2 4.687 CV 1 ASSI { 3373} (( segid " " and resid 5 and name HG13)) ( segid " " and resid 65 and name HE% ) 3.000 3.000 3.000 peak 3373 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.460 ppm2 6.662 CV 1 ASSI { 3323} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 74 and name HB3 )) 2.500 0.800 0.800 peak 3323 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.740 ppm2 1.632 CV 1 OR { 3323} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 74 and name HB2 )) ASSI { 2294} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 66 and name HA )) 2.700 0.900 0.900 peak 2294 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.352 ppm2 4.267 CV 1 ASSI { 2389} (( segid " " and resid 98 and name HG2 )) (( segid " " and resid 95 and name HA )) 2.600 0.900 0.900 peak 2389 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 2.406 ppm2 4.184 CV 1 ASSI { 2623} (( segid " " and resid 16 and name HA )) ( segid " " and resid 107 and name HD% ) 2.600 0.900 0.900 peak 2623 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 4.352 ppm2 7.319 CV 1 ASSI { 2876} ( segid " " and resid 18 and name HD1%) ( segid " " and resid 50 and name HG1%) 3.200 1.300 1.300 peak 2876 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.189 ppm2 0.482 CV 1 ASSI { 3392} ( segid " " and resid 60 and name HB% ) (( segid " " and resid 60 and name HA )) 2.500 0.800 0.800 peak 3392 spectrum 2 weight 0.10000E+01 volume 0.33891E-02 ppm1 1.598 ppm2 4.333 CV 1 ASSI { 2195} ( segid " " and resid 50 and name HG1%) (( segid " " and resid 49 and name HA )) 2.900 2.900 3.100 peak 2195 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.475 ppm2 5.834 CV 1 ASSI { 2444} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 9 and name HG3 )) 2.700 2.700 3.300 peak 2444 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.598 ppm2 2.354 CV 1 ASSI { 2464} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 54 and name HG3 )) 2.400 0.700 0.700 peak 2464 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.834 ppm2 2.511 CV 1 ASSI { 2434} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 39 and name HA )) 2.900 1.100 1.100 peak 2434 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.719 ppm2 3.274 CV 1 ASSI { 2758} ( segid " " and resid 114 and name HB% ) (( segid " " and resid 115 and name HB3 )) 2.600 0.900 0.900 peak 2758 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.401 ppm2 2.031 CV 1 ASSI { 3002} (( segid " " and resid 62 and name HA )) ( segid " " and resid 65 and name HE% ) 3.100 1.200 1.200 peak 3002 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 4.336 ppm2 6.660 CV 1 ASSI { 2857} (( segid " " and resid 66 and name HA )) (( segid " " and resid 75 and name HZ3 )) 2.800 2.800 3.200 peak 2857 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 4.264 ppm2 7.211 CV 1 ASSI { 2596} (( segid " " and resid 40 and name HA )) ( segid " " and resid 47 and name HE% ) 2.900 2.900 3.100 peak 2596 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 3.870 ppm2 7.087 CV 1 ASSI { 2354} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 53 and name HA )) 2.900 1.100 1.100 peak 2354 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.224 ppm2 4.140 CV 1 ASSI { 3303} (( segid " " and resid 40 and name HB2 )) (( segid " " and resid 40 and name HA )) 2.500 0.800 0.800 peak 3303 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.986 ppm2 3.870 CV 1 ASSI { 2971} (( segid " " and resid 9 and name HG2 )) ( segid " " and resid 65 and name HE% ) 2.500 0.800 0.800 peak 2971 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 2.206 ppm2 6.660 CV 1 ASSI { 2564} ( segid " " and resid 66 and name HB% ) (( segid " " and resid 75 and name HZ2 )) 2.400 0.700 0.700 peak 2564 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 1.854 ppm2 7.401 CV 1 ASSI { 2447} ( segid " " and resid 105 and name HB% ) (( segid " " and resid 113 and name HB2 )) 2.700 2.700 3.300 peak 2447 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.512 ppm2 2.599 CV 1 ASSI { 2435} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 20 and name HB2 )) 3.400 3.400 2.600 peak 2435 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.676 ppm2 2.944 CV 1 ASSI { 2814} ( segid " " and resid 20 and name HD% ) ( segid " " and resid 71 and name HE% ) 2.500 0.800 0.800 peak 2814 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 6.923 ppm2 7.352 CV 1 ASSI { 2759} (( segid " " and resid 18 and name HG )) (( segid " " and resid 15 and name HB2 )) 2.800 2.800 3.200 peak 2759 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.876 ppm2 1.906 CV 1 ASSI { 3412} ( segid " " and resid 62 and name HD2%) ( segid " " and resid 20 and name HE% ) 2.400 0.700 0.700 peak 3412 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.746 ppm2 6.322 CV 1 ASSI { 2586} (( segid " " and resid 84 and name HB2 )) ( segid " " and resid 32 and name HD% ) 2.500 0.800 0.800 peak 2586 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 2.663 ppm2 7.636 CV 1 ASSI { 2205} (( segid " " and resid 19 and name HG )) (( segid " " and resid 21 and name HA )) 2.700 2.700 3.300 peak 2205 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.401 ppm2 5.062 CV 1 ASSI { 2686} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 32 and name HB2 )) 3.000 1.200 1.200 peak 2686 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 2.653 ppm2 3.327 CV 1 ASSI { 2889} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 75 and name HB3 )) 2.900 1.000 1.000 peak 2889 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.529 ppm2 3.190 CV 1 ASSI { 2421} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 49 and name HB3 )) 2.800 2.800 3.200 peak 2421 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.226 ppm2 3.052 CV 1 ASSI { 2568} (( segid " " and resid 16 and name HG3 )) ( segid " " and resid 107 and name HD% ) 2.700 0.900 0.900 peak 2568 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.231 ppm2 7.321 CV 1 OR { 2568} (( segid " " and resid 16 and name HG2 )) ( segid " " and resid 107 and name HD% ) ASSI { 2943} ( segid " " and resid 17 and name HD1%) ( segid " " and resid 107 and name HE% ) 3.600 1.600 1.600 peak 2943 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.738 ppm2 6.789 CV 1 ASSI { 3228} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 17 and name HG13)) 2.800 2.800 3.200 peak 3228 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.325 ppm2 1.134 CV 1 ASSI { 2278} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 49 and name HA )) 2.400 0.700 0.700 peak 2278 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 2.155 ppm2 5.834 CV 1 ASSI { 2897} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 20 and name HE% ) 2.600 0.900 0.900 peak 2897 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 -0.316 ppm2 6.326 CV 1 ASSI { 2968} (( segid " " and resid 19 and name HB3 )) ( segid " " and resid 47 and name HD% ) 2.400 0.700 0.700 peak 2968 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 2.162 ppm2 7.277 CV 1 ASSI { 2280} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 15 and name HA )) 2.900 2.900 3.100 peak 2280 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.545 ppm2 5.189 CV 1 ASSI { 2937} (( segid " " and resid 50 and name HB )) ( segid " " and resid 20 and name HE% ) 2.500 0.800 0.800 peak 2937 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.695 ppm2 6.326 CV 1 ASSI { 2611} (( segid " " and resid 82 and name HA2 )) (( segid " " and resid 68 and name HZ2 )) 2.600 0.800 0.800 peak 2611 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 3.857 ppm2 7.527 CV 1 ASSI { 2710} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 102 and name HG3 )) 2.600 2.600 3.400 peak 2710 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.817 ppm2 2.516 CV 1 ASSI { 2412} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 33 and name HB3 )) 2.800 2.800 3.200 peak 2412 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 3.317 ppm2 4.099 CV 1 ASSI { 2374} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 17 and name HA )) 2.700 2.700 3.300 peak 2374 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.724 ppm2 4.612 CV 1 ASSI { 2263} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 75 and name HH2 )) 2.600 0.900 0.900 peak 2263 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 -0.315 ppm2 7.175 CV 1 ASSI { 2375} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 65 and name HA )) 3.000 1.100 1.100 peak 2375 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.795 ppm2 4.204 CV 1 ASSI { 2635} (( segid " " and resid 16 and name HA )) ( segid " " and resid 107 and name HE% ) 2.500 0.800 0.800 peak 2635 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 4.352 ppm2 6.789 CV 1 ASSI { 3240} ( segid " " and resid 18 and name HD1%) ( segid " " and resid 18 and name HD2%) 2.400 0.700 0.700 peak 3240 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.186 ppm2 0.534 CV 1 ASSI { 3349} (( segid " " and resid 16 and name HB3 )) (( segid " " and resid 16 and name HA )) 2.400 0.700 0.700 peak 3349 spectrum 2 weight 0.10000E+01 volume 0.33891E-02 ppm1 1.910 ppm2 4.352 CV 1 ASSI { 2651} (( segid " " and resid 84 and name HB3 )) ( segid " " and resid 32 and name HD% ) 2.700 0.900 0.900 peak 2651 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 3.112 ppm2 7.633 CV 1 ASSI { 2630} (( segid " " and resid 62 and name HA )) ( segid " " and resid 65 and name HD% ) 2.400 0.700 0.700 peak 2630 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 4.337 ppm2 6.967 CV 1 ASSI { 2775} ( segid " " and resid 52 and name HD1%) ( segid " " and resid 53 and name HD2%) 2.400 0.700 0.700 peak 2775 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.224 ppm2 1.086 CV 1 ASSI { 2183} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HA )) 2.700 0.900 0.900 peak 2183 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.946 ppm2 4.674 CV 1 ASSI { 3291} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 19 and name HG )) 2.800 2.800 3.200 peak 3291 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.214 ppm2 1.397 CV 1 ASSI { 3263} (( segid " " and resid 16 and name HB2 )) ( segid " " and resid 107 and name HD% ) 3.100 1.200 1.200 peak 3263 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.539 ppm2 7.321 CV 1 ASSI { 3001} (( segid " " and resid 66 and name HA )) ( segid " " and resid 65 and name HE% ) 2.600 0.800 0.800 peak 3001 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 4.264 ppm2 6.660 CV 1 ASSI { 2216} (( segid " " and resid 32 and name HA )) ( segid " " and resid 32 and name HE% ) 2.700 2.700 3.300 peak 2216 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 4.875 ppm2 7.548 CV 1 ASSI { 2604} (( segid " " and resid 49 and name HB2 )) ( segid " " and resid 47 and name HE% ) 2.800 1.000 1.000 peak 2604 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 2.806 ppm2 7.087 CV 1 ASSI { 2600} (( segid " " and resid 50 and name HA )) ( segid " " and resid 20 and name HD% ) 2.800 2.800 3.200 peak 2600 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 3.666 ppm2 6.921 CV 1 ASSI { 3030} ( segid " " and resid 100 and name HD1%) (( segid " " and resid 76 and name HA )) 2.600 0.800 0.800 peak 3030 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.783 ppm2 5.243 CV 1 ASSI { 2557} (( segid " " and resid 19 and name HG )) ( segid " " and resid 47 and name HE% ) 2.900 1.100 1.100 peak 2557 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.391 ppm2 7.091 CV 1 ASSI { 2563} ( segid " " and resid 17 and name HD1%) ( segid " " and resid 107 and name HD% ) 2.800 1.000 1.000 peak 2563 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.738 ppm2 7.323 CV 1 ASSI { 2634} (( segid " " and resid 42 and name HA )) ( segid " " and resid 91 and name HE% ) 3.100 3.100 2.900 peak 2634 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 4.281 ppm2 6.753 CV 1 ASSI { 2694} ( segid " " and resid 13 and name HB% ) (( segid " " and resid 10 and name HA )) 2.500 0.800 0.800 peak 2694 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 1.450 ppm2 3.996 CV 1 ASSI { 3168} ( segid " " and resid 88 and name HG2%) (( segid " " and resid 92 and name HG2 )) 2.800 1.000 1.000 peak 3168 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.967 ppm2 2.561 CV 1 ASSI { 2203} ( segid " " and resid 50 and name HG1%) (( segid " " and resid 20 and name HA )) 2.800 2.800 3.200 peak 2203 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.475 ppm2 5.147 CV 1 ASSI { 3059} (( segid " " and resid 48 and name HA )) (( segid " " and resid 47 and name HA )) 2.700 2.700 3.300 peak 3059 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 4.822 ppm2 4.985 CV 1 ASSI { 2379} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 9 and name HA )) 2.600 0.800 0.800 peak 2379 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.272 ppm2 3.561 CV 1 ASSI { 2385} ( segid " " and resid 42 and name HB% ) (( segid " " and resid 43 and name HA )) 2.700 2.700 3.300 peak 2385 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.662 ppm2 4.456 CV 1 ASSI { 2631} (( segid " " and resid 92 and name HA )) ( segid " " and resid 91 and name HE% ) 2.600 2.600 3.400 peak 2631 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 3.913 ppm2 6.754 CV 1 ASSI { 2288} (( segid " " and resid 53 and name HB2 )) (( segid " " and resid 21 and name HA )) 3.000 3.000 3.000 peak 2288 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.512 ppm2 5.062 CV 1 ASSI { 3163} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 19 and name HB3 )) 2.800 1.000 1.000 peak 3163 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.331 ppm2 2.160 CV 1 ASSI { 2863} (( segid " " and resid 92 and name HG2 )) ( segid " " and resid 91 and name HD% ) 2.600 0.900 0.900 peak 2863 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.555 ppm2 6.910 CV 1 ASSI { 3294} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 100 and name HA )) 3.000 3.000 3.000 peak 3294 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.524 ppm2 3.705 CV 1 ASSI { 2289} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 20 and name HA )) 2.900 2.900 3.100 peak 2289 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.677 ppm2 5.145 CV 1 ASSI { 2784} ( segid " " and resid 99 and name HD1%) (( segid " " and resid 99 and name HG )) 2.400 0.700 0.700 peak 2784 spectrum 2 weight 0.10000E+01 volume 0.33610E-02 ppm1 0.945 ppm2 1.727 CV 1 OR { 2784} ( segid " " and resid 99 and name HD2%) (( segid " " and resid 99 and name HG )) ASSI { 2540} ( segid " " and resid 42 and name HB% ) ( segid " " and resid 91 and name HE% ) 2.500 0.800 0.800 peak 2540 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 1.662 ppm2 6.753 CV 1 ASSI { 2432} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 65 and name HB3 )) 2.400 0.700 0.700 peak 2432 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.795 ppm2 3.166 CV 1 ASSI { 2751} ( segid " " and resid 66 and name HB% ) (( segid " " and resid 68 and name HB3 )) 2.900 2.900 3.100 peak 2751 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.860 ppm2 2.964 CV 1 ASSI { 3193} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 8 and name HB )) 2.600 0.800 0.800 peak 3193 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.551 ppm2 1.483 CV 1 ASSI { 3126} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 58 and name HA )) 2.800 2.800 3.200 peak 3126 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.678 ppm2 3.391 CV 1 ASSI { 3237} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 18 and name HD2%) 2.900 1.100 1.100 peak 3237 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 -0.314 ppm2 0.532 CV 1 ASSI { 3129} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 65 and name HB2 )) 2.500 0.800 0.800 peak 3129 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.741 ppm2 3.049 CV 1 ASSI { 3274} ( segid " " and resid 100 and name HD1%) (( segid " " and resid 74 and name HA )) 2.000 2.000 4.000 peak 3274 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.782 ppm2 5.344 CV 1 ASSI { 2271} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 72 and name HB3 )) 2.700 2.700 3.300 peak 2271 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.080 ppm2 2.655 CV 1 ASSI { 2570} ( segid " " and resid 86 and name HD1%) (( segid " " and resid 68 and name HZ2 )) 2.700 0.900 0.900 peak 2570 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.906 ppm2 7.525 CV 1 ASSI { 2905} ( segid " " and resid 8 and name HD1%) ( segid " " and resid 65 and name HD% ) 3.000 1.100 1.100 peak 2905 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.212 ppm2 6.968 CV 1 ASSI { 2391} (( segid " " and resid 98 and name HB3 )) (( segid " " and resid 95 and name HA )) 2.900 1.000 1.000 peak 2391 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 2.150 ppm2 4.185 CV 1 ASSI { 2302} ( segid " " and resid 114 and name HB% ) (( segid " " and resid 113 and name HA )) 2.800 2.800 3.200 peak 2302 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.397 ppm2 4.563 CV 1 ASSI { 3199} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 58 and name HB )) 2.500 0.800 0.800 peak 3199 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.675 ppm2 1.868 CV 1 ASSI { 2388} (( segid " " and resid 102 and name HB3 )) (( segid " " and resid 99 and name HA )) 2.500 0.800 0.800 peak 2388 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 2.238 ppm2 4.316 CV 1 ASSI { 2816} ( segid " " and resid 49 and name HD% ) ( segid " " and resid 47 and name HE% ) 2.000 2.000 4.000 peak 2816 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 6.918 ppm2 7.090 CV 1 ASSI { 2382} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 5 and name HA )) 3.000 1.100 1.100 peak 2382 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.272 ppm2 3.482 CV 1 ASSI { 2367} (( segid " " and resid 16 and name HG3 )) (( segid " " and resid 15 and name HA )) 3.200 1.300 1.300 peak 2367 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.234 ppm2 5.189 CV 1 OR { 2367} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 15 and name HA )) ASSI { 2304} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 29 and name HA )) 2.000 2.000 4.000 peak 2304 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.086 ppm2 4.688 CV 1 ASSI { 2187} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 28 and name HA )) 2.400 0.700 0.700 peak 2187 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 3.743 ppm2 4.672 CV 1 ASSI { 2826} (( segid " " and resid 20 and name HB2 )) ( segid " " and resid 71 and name HE% ) 2.600 0.800 0.800 peak 2826 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.940 ppm2 7.353 CV 1 ASSI { 2436} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 65 and name HB2 )) 2.600 0.800 0.800 peak 2436 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.795 ppm2 3.049 CV 1 ASSI { 2780} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 82 and name HA1 )) 2.500 0.800 0.800 peak 2780 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 -0.220 ppm2 2.207 CV 1 ASSI { 2742} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 77 and name HB3 )) 3.400 1.400 1.400 peak 2742 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.377 ppm2 3.504 CV 1 ASSI { 3309} (( segid " " and resid 52 and name HG13)) (( segid " " and resid 52 and name HA )) 2.500 0.800 0.800 peak 3309 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 1.544 ppm2 3.903 CV 1 ASSI { 2642} (( segid " " and resid 75 and name HA )) (( segid " " and resid 75 and name HE3 )) 2.600 0.800 0.800 peak 2642 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 5.067 ppm2 7.037 CV 1 ASSI { 2405} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HD3 )) 2.600 2.600 3.400 peak 2405 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.049 ppm2 3.536 CV 1 ASSI { 2399} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 23 and name HA1 )) 2.000 2.000 4.000 peak 2399 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.853 ppm2 3.745 CV 1 ASSI { 2368} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 15 and name HA )) 2.000 2.000 4.000 peak 2368 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.282 ppm2 5.189 CV 1 ASSI { 3239} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 80 and name HG )) 2.600 0.900 0.900 peak 3239 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 -0.479 ppm2 0.250 CV 1 ASSI { 2620} (( segid " " and resid 21 and name HA )) ( segid " " and resid 71 and name HD% ) 2.800 2.800 3.200 peak 2620 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 5.062 ppm2 7.294 CV 1 ASSI { 2840} ( segid " " and resid 40 and name HD1%) ( segid " " and resid 47 and name HE% ) 2.600 0.900 0.900 peak 2840 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.326 ppm2 7.087 CV 1 ASSI { 2337} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 62 and name HA )) 2.400 0.700 0.700 peak 2337 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 3.160 ppm2 4.343 CV 1 ASSI { 2449} (( segid " " and resid 19 and name HG )) (( segid " " and resid 49 and name HB3 )) 2.900 1.100 1.100 peak 2449 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.405 ppm2 3.057 CV 1 ASSI { 2583} (( segid " " and resid 73 and name HB2 )) ( segid " " and resid 71 and name HD% ) 2.400 0.700 0.700 peak 2583 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.132 ppm2 7.296 CV 1 ASSI { 3028} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 74 and name HA )) 2.700 0.900 0.900 peak 3028 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.732 ppm2 5.344 CV 1 ASSI { 2793} ( segid " " and resid 88 and name HG2%) ( segid " " and resid 91 and name HD% ) 2.500 0.800 0.800 peak 2793 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.965 ppm2 6.909 CV 1 ASSI { 3242} ( segid " " and resid 40 and name HD1%) ( segid " " and resid 40 and name HD2%) 2.500 0.800 0.800 peak 3242 spectrum 2 weight 0.10000E+01 volume 0.33610E-02 ppm1 0.329 ppm2 0.536 CV 1 ASSI { 2202} ( segid " " and resid 50 and name HG2%) (( segid " " and resid 20 and name HA )) 2.800 1.000 1.000 peak 2202 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.812 ppm2 5.147 CV 1 ASSI { 2404} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HD3 )) 2.900 1.000 1.000 peak 2404 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.946 ppm2 3.536 CV 1 ASSI { 2457} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 49 and name HB3 )) 2.500 0.800 0.800 peak 2457 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.169 ppm2 3.057 CV 1 ASSI { 2841} ( segid " " and resid 88 and name HD1%) ( segid " " and resid 91 and name HD% ) 2.600 0.900 0.900 peak 2841 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.717 ppm2 6.907 CV 1 ASSI { 2226} (( segid " " and resid 49 and name HA )) ( segid " " and resid 49 and name HD% ) 2.800 1.000 1.000 peak 2226 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 5.828 ppm2 6.913 CV 1 ASSI { 2806} ( segid " " and resid 65 and name HE% ) (( segid " " and resid 75 and name HZ3 )) 2.600 0.800 0.800 peak 2806 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 6.657 ppm2 7.210 CV 1 ASSI { 2460} (( segid " " and resid 89 and name HB2 )) (( segid " " and resid 92 and name HG3 )) 2.700 2.700 3.300 peak 2460 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.093 ppm2 2.765 CV 1 ASSI { 2497} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 18 and name HD1%) 2.900 2.900 3.100 peak 2497 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 -0.314 ppm2 0.207 CV 1 ASSI { 2427} (( segid " " and resid 106 and name HD3 )) (( segid " " and resid 107 and name HB3 )) 2.700 2.700 3.300 peak 2427 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.722 ppm2 3.401 CV 1 ASSI { 2982} (( segid " " and resid 92 and name HG3 )) ( segid " " and resid 91 and name HE% ) 2.800 1.000 1.000 peak 2982 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.760 ppm2 6.753 CV 1 ASSI { 3264} ( segid " " and resid 66 and name HB% ) ( segid " " and resid 65 and name HD% ) 2.600 2.600 3.400 peak 3264 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.853 ppm2 6.964 CV 1 ASSI { 2663} ( segid " " and resid 88 and name HG2%) (( segid " " and resid 89 and name HA )) 2.600 0.800 0.800 peak 2663 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.965 ppm2 4.124 CV 1 ASSI { 2468} ( segid " " and resid 39 and name HB% ) (( segid " " and resid 38 and name HB2 )) 2.800 2.800 3.200 peak 2468 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.874 ppm2 2.018 CV 1 ASSI { 3000} (( segid " " and resid 65 and name HA )) ( segid " " and resid 65 and name HE% ) 2.800 2.800 3.200 peak 3000 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 4.198 ppm2 6.660 CV 1 ASSI { 2252} (( segid " " and resid 107 and name HA )) ( segid " " and resid 107 and name HE% ) 2.900 2.900 3.100 peak 2252 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 4.635 ppm2 6.789 CV 1 ASSI { 2340} (( segid " " and resid 78 and name HA2 )) (( segid " " and resid 77 and name HA )) 2.500 2.500 3.500 peak 2340 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 4.261 ppm2 4.513 CV 1 ASSI { 3288} ( segid " " and resid 17 and name HD1%) (( segid " " and resid 17 and name HB )) 2.800 1.000 1.000 peak 3288 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.743 ppm2 1.982 CV 1 ASSI { 3266} (( segid " " and resid 16 and name HB3 )) ( segid " " and resid 107 and name HD% ) 2.400 0.700 0.700 peak 3266 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.916 ppm2 7.319 CV 1 ASSI { 3299} (( segid " " and resid 19 and name HG )) (( segid " " and resid 19 and name HA )) 2.600 0.800 0.800 peak 3299 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.408 ppm2 5.488 CV 1 ASSI { 2276} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 73 and name HA )) 2.700 0.900 0.900 peak 2276 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 -0.220 ppm2 4.750 CV 1 ASSI { 2703} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 15 and name HB3 )) 2.600 0.800 0.800 peak 2703 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.189 ppm2 2.907 CV 1 ASSI { 2672} (( segid " " and resid 71 and name HB2 )) (( segid " " and resid 72 and name HA )) 3.000 1.200 1.200 peak 2672 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.714 ppm2 5.458 CV 1 ASSI { 2695} (( segid " " and resid 93 and name HB2 )) (( segid " " and resid 94 and name HA1 )) 2.800 2.800 3.200 peak 2695 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.845 ppm2 3.711 CV 1 ASSI { 2632} (( segid " " and resid 103 and name HB )) ( segid " " and resid 107 and name HE% ) 3.400 1.500 1.500 peak 2632 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 3.920 ppm2 6.789 CV 1 ASSI { 3138} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 28 and name HD2 )) 2.800 2.800 3.200 peak 3138 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.049 ppm2 3.438 CV 1 ASSI { 2401} (( segid " " and resid 100 and name HG13)) (( segid " " and resid 97 and name HA )) 2.600 0.800 0.800 peak 2401 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.632 ppm2 3.840 CV 1 ASSI { 2197} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 75 and name HA )) 2.700 2.700 3.300 peak 2197 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 -0.220 ppm2 5.073 CV 1 ASSI { 2572} ( segid " " and resid 86 and name HD1%) (( segid " " and resid 68 and name HH2 )) 2.600 0.900 0.900 peak 2572 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.916 ppm2 7.256 CV 1 ASSI { 2657} ( segid " " and resid 87 and name HG1%) (( segid " " and resid 91 and name HA )) 2.800 2.800 3.200 peak 2657 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.783 ppm2 4.610 CV 1 ASSI { 2682} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 33 and name HB3 )) 2.800 2.800 3.200 peak 2682 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 3.489 ppm2 4.097 CV 1 ASSI { 2675} (( segid " " and resid 72 and name HB3 )) (( segid " " and resid 71 and name HA )) 3.000 3.000 3.000 peak 2675 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.640 ppm2 4.599 CV 1 ASSI { 2265} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 65 and name HD% ) 3.000 1.100 1.100 peak 2265 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 -0.317 ppm2 6.968 CV 1 ASSI { 2890} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 15 and name HB3 )) 2.800 1.000 1.000 peak 2890 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.527 ppm2 2.919 CV 1 ASSI { 2903} ( segid " " and resid 40 and name HD2%) ( segid " " and resid 47 and name HD% ) 2.500 0.800 0.800 peak 2903 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.533 ppm2 7.278 CV 1 ASSI { 3120} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 37 and name HA )) 2.600 0.800 0.800 peak 3120 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.326 ppm2 3.487 CV 1 ASSI { 2702} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 68 and name HB3 )) 2.000 2.000 4.000 peak 2702 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.356 ppm2 2.964 CV 1 ASSI { 2208} (( segid " " and resid 20 and name HB2 )) ( segid " " and resid 20 and name HD% ) 2.500 0.800 0.800 peak 2208 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.935 ppm2 6.924 CV 1 ASSI { 2547} ( segid " " and resid 50 and name HG1%) ( segid " " and resid 20 and name HD% ) 2.600 0.900 0.900 peak 2547 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.480 ppm2 6.925 CV 1 ASSI { 2384} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 77 and name HB3 )) 2.600 0.800 0.800 peak 2384 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.899 ppm2 3.487 CV 1 ASSI { 2453} ( segid " " and resid 58 and name HD1%) (( segid " " and resid 55 and name HB2 )) 2.700 0.900 0.900 peak 2453 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.940 ppm2 2.314 CV 1 ASSI { 2539} (( segid " " and resid 106 and name HD3 )) ( segid " " and resid 107 and name HE% ) 2.800 0.900 0.900 peak 2539 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.689 ppm2 6.789 CV 1 ASSI { 2378} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 12 and name HA )) 2.900 1.000 1.000 peak 2378 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.189 ppm2 3.509 CV 1 ASSI { 2637} (( segid " " and resid 77 and name HA )) ( segid " " and resid 107 and name HE% ) 2.500 0.800 0.800 peak 2637 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 4.500 ppm2 6.789 CV 1 ASSI { 2234} (( segid " " and resid 68 and name HB2 )) (( segid " " and resid 68 and name HE3 )) 2.700 0.900 0.900 peak 2234 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.843 ppm2 7.664 CV 1 ASSI { 2789} (( segid " " and resid 72 and name HB2 )) (( segid " " and resid 72 and name HA )) 2.400 0.700 0.700 peak 2789 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.200 ppm2 5.458 CV 1 ASSI { 2524} ( segid " " and resid 52 and name HD1%) ( segid " " and resid 20 and name HD% ) 3.200 1.300 1.300 peak 2524 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.210 ppm2 6.923 CV 1 ASSI { 2489} ( segid " " and resid 80 and name HD1%) ( segid " " and resid 66 and name HB% ) 2.500 0.800 0.800 peak 2489 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 -0.220 ppm2 1.860 CV 1 ASSI { 2754} (( segid " " and resid 95 and name HB2 )) (( segid " " and resid 98 and name HG3 )) 2.900 2.900 3.100 peak 2754 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.989 ppm2 2.459 CV 1 ASSI { 2408} (( segid " " and resid 72 and name HB3 )) (( segid " " and resid 72 and name HD3 )) 2.500 0.800 0.800 peak 2408 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.656 ppm2 4.092 CV 1 ASSI { 3024} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 18 and name HA )) 2.900 1.000 1.000 peak 3024 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.530 ppm2 4.986 CV 1 ASSI { 2641} (( segid " " and resid 79 and name HA )) (( segid " " and resid 75 and name HE3 )) 2.500 0.800 0.800 peak 2641 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 4.796 ppm2 7.038 CV 1 ASSI { 2944} (( segid " " and resid 106 and name HD2 )) ( segid " " and resid 107 and name HE% ) 2.400 0.700 0.700 peak 2944 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.630 ppm2 6.789 CV 1 ASSI { 2393} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 104 and name HA )) 2.500 0.800 0.800 peak 2393 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.373 ppm2 4.200 CV 1 ASSI { 2200} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 9 and name HA )) 2.600 0.800 0.800 peak 2200 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 -0.310 ppm2 3.561 CV 1 ASSI { 2362} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 74 and name HA )) 2.800 2.800 3.200 peak 2362 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.982 ppm2 5.346 CV 1 ASSI { 2411} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 88 and name HA )) 3.000 1.100 1.100 peak 2411 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 3.053 ppm2 3.853 CV 1 ASSI { 2301} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 77 and name HA )) 2.600 0.800 0.800 peak 2301 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.375 ppm2 4.505 CV 1 ASSI { 3194} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 38 and name HB3 )) 2.000 2.000 4.000 peak 3194 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.717 ppm2 2.090 CV 1 ASSI { 2315} (( segid " " and resid 72 and name HB3 )) (( segid " " and resid 72 and name HA )) 2.300 0.600 0.600 peak 2315 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.652 ppm2 5.458 CV 1 ASSI { 3097} ( segid " " and resid 60 and name HB% ) (( segid " " and resid 70 and name HA )) 2.800 2.800 3.200 peak 3097 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.597 ppm2 4.548 CV 1 ASSI { 2209} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 20 and name HD% ) 2.400 0.700 0.700 peak 2209 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 3.227 ppm2 6.924 CV 1 ASSI { 3116} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 103 and name HA )) 2.600 0.800 0.800 peak 3116 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.781 ppm2 4.277 CV 1 ASSI { 2312} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 107 and name HA )) 3.700 1.700 1.700 peak 2312 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.375 ppm2 4.630 CV 1 ASSI { 3268} ( segid " " and resid 19 and name HD1%) ( segid " " and resid 47 and name HE% ) 3.300 1.300 1.300 peak 3268 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.903 ppm2 7.085 CV 1 ASSI { 2629} (( segid " " and resid 66 and name HA )) ( segid " " and resid 65 and name HD% ) 2.500 0.800 0.800 peak 2629 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 4.264 ppm2 6.968 CV 1 ASSI { 2762} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 52 and name HG13)) 2.900 1.100 1.100 peak 2762 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.075 ppm2 1.556 CV 1 ASSI { 3390} (( segid " " and resid 65 and name HB2 )) (( segid " " and resid 62 and name HA )) 3.200 1.300 1.300 peak 3390 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 3.044 ppm2 4.343 CV 1 ASSI { 2625} (( segid " " and resid 41 and name HA )) ( segid " " and resid 47 and name HD% ) 2.500 0.800 0.800 peak 2625 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 4.196 ppm2 7.276 CV 1 ASSI { 2654} ( segid " " and resid 53 and name HD1%) (( segid " " and resid 70 and name HA )) 2.800 2.800 3.200 peak 2654 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.864 ppm2 4.562 CV 1 ASSI { 2862} (( segid " " and resid 39 and name HA )) ( segid " " and resid 91 and name HD% ) 2.600 0.800 0.800 peak 2862 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 3.267 ppm2 6.905 CV 1 ASSI { 2518} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 75 and name HZ2 )) 3.200 1.300 1.300 peak 2518 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.356 ppm2 7.394 CV 1 ASSI { 2708} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 49 and name HB3 )) 3.100 3.100 2.900 peak 2708 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.868 ppm2 3.053 CV 1 ASSI { 2599} (( segid " " and resid 23 and name HA1 )) ( segid " " and resid 49 and name HE% ) 2.700 0.900 0.900 peak 2599 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 3.708 ppm2 6.790 CV 1 ASSI { 2821} (( segid " " and resid 70 and name HA )) ( segid " " and resid 71 and name HD% ) 2.500 0.800 0.800 peak 2821 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 4.556 ppm2 7.288 CV 1 ASSI { 2188} (( segid " " and resid 23 and name HA2 )) (( segid " " and resid 28 and name HA )) 3.100 1.200 1.200 peak 2188 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 4.393 ppm2 4.674 CV 1 ASSI { 3034} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 76 and name HA )) 2.600 0.800 0.800 peak 3034 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.963 ppm2 5.248 CV 1 ASSI { 3298} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 19 and name HA )) 3.000 1.100 1.100 peak 3298 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.046 ppm2 5.491 CV 1 ASSI { 2576} ( segid " " and resid 52 and name HG2%) ( segid " " and resid 71 and name HE% ) 2.600 0.800 0.800 peak 2576 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.677 ppm2 7.354 CV 1 ASSI { 2544} ( segid " " and resid 39 and name HB% ) ( segid " " and resid 91 and name HE% ) 2.600 0.900 0.900 peak 2544 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.832 ppm2 6.753 CV 1 ASSI { 2335} (( segid " " and resid 64 and name HE2 )) (( segid " " and resid 61 and name HA )) 2.500 0.800 0.800 peak 2335 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 3.036 ppm2 4.549 CV 1 OR { 2335} (( segid " " and resid 64 and name HE3 )) (( segid " " and resid 61 and name HA )) ASSI { 2717} ( segid " " and resid 86 and name HD1%) (( segid " " and resid 82 and name HA2 )) 2.700 0.900 0.900 peak 2717 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.902 ppm2 3.870 CV 1 ASSI { 2626} (( segid " " and resid 104 and name HA )) ( segid " " and resid 107 and name HD% ) 2.500 0.800 0.800 peak 2626 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 4.192 ppm2 7.317 CV 1 ASSI { 2704} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 68 and name HB2 )) 2.000 2.000 4.000 peak 2704 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.356 ppm2 2.851 CV 1 ASSI { 2318} (( segid " " and resid 71 and name HB3 )) (( segid " " and resid 72 and name HA )) 2.000 0.500 0.500 peak 2318 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.835 ppm2 5.458 CV 1 ASSI { 3403} (( segid " " and resid 28 and name HB3 )) (( segid " " and resid 49 and name HB2 )) 2.700 2.700 3.300 peak 3403 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.023 ppm2 2.791 CV 1 ASSI { 2740} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 87 and name HA )) 2.800 2.800 3.200 peak 2740 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.722 ppm2 3.365 CV 1 ASSI { 2277} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 70 and name HA )) 2.800 2.800 3.200 peak 2277 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.224 ppm2 4.556 CV 1 ASSI { 2207} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 71 and name HD% ) 2.400 0.700 0.700 peak 2207 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 3.227 ppm2 7.292 CV 1 ASSI { 2236} (( segid " " and resid 68 and name HA )) (( segid " " and resid 68 and name HE3 )) 2.700 0.900 0.900 peak 2236 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 4.870 ppm2 7.665 CV 1 ASSI { 2846} (( segid " " and resid 88 and name HA )) ( segid " " and resid 91 and name HD% ) 2.500 0.800 0.800 peak 2846 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 3.853 ppm2 6.907 CV 1 ASSI { 2819} (( segid " " and resid 60 and name HA )) ( segid " " and resid 71 and name HE% ) 2.700 2.700 3.300 peak 2819 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 4.328 ppm2 7.350 CV 1 ASSI { 2173} (( segid " " and resid 21 and name HA )) (( segid " " and resid 72 and name HA )) 2.400 0.700 0.700 peak 2173 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 5.056 ppm2 5.460 CV 1 ASSI { 2455} (( segid " " and resid 28 and name HB2 )) (( segid " " and resid 28 and name HD2 )) 2.700 2.700 3.300 peak 2455 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.946 ppm2 3.438 CV 1 ASSI { 2442} ( segid " " and resid 58 and name HD1%) (( segid " " and resid 55 and name HB3 )) 2.600 0.800 0.800 peak 2442 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.940 ppm2 2.517 CV 1 ASSI { 2906} ( segid " " and resid 8 and name HG2%) ( segid " " and resid 65 and name HE% ) 2.500 0.800 0.800 peak 2906 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.270 ppm2 6.660 CV 1 ASSI { 2487} ( segid " " and resid 81 and name HG1%) (( segid " " and resid 74 and name HG )) 2.700 2.700 3.300 peak 2487 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.672 ppm2 1.384 CV 1 ASSI { 2360} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 19 and name HA )) 2.800 2.800 3.200 peak 2360 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 0.190 ppm2 5.489 CV 1 ASSI { 3118} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 80 and name HA )) 2.400 0.700 0.700 peak 3118 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 -0.479 ppm2 2.902 CV 1 ASSI { 3248} (( segid " " and resid 80 and name HB2 )) ( segid " " and resid 80 and name HD1%) 2.400 0.700 0.700 peak 3248 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 -0.479 ppm2 -0.220 CV 1 ASSI { 2212} (( segid " " and resid 32 and name HB2 )) ( segid " " and resid 32 and name HD% ) 2.500 0.800 0.800 peak 2212 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 3.317 ppm2 7.633 CV 1 ASSI { 2414} (( segid " " and resid 93 and name HD3 )) (( segid " " and resid 90 and name HA )) 2.000 2.000 4.000 peak 2414 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 3.266 ppm2 3.951 CV 1 ASSI { 2561} ( segid " " and resid 66 and name HB% ) (( segid " " and resid 75 and name HH2 )) 2.500 0.800 0.800 peak 2561 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.855 ppm2 7.171 CV 1 ASSI { 2602} (( segid " " and resid 39 and name HA )) ( segid " " and resid 91 and name HE% ) 2.600 0.900 0.900 peak 2602 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 3.270 ppm2 6.753 CV 1 ASSI { 2523} ( segid " " and resid 8 and name HG2%) ( segid " " and resid 65 and name HD% ) 2.800 1.000 1.000 peak 2523 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.269 ppm2 6.967 CV 1 ASSI { 3192} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 100 and name HG13)) 2.400 0.700 0.700 peak 3192 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.528 ppm2 1.596 CV 1 ASSI { 2254} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 75 and name HZ2 )) 2.600 0.800 0.800 peak 2254 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 -0.220 ppm2 7.394 CV 1 ASSI { 2577} ( segid " " and resid 52 and name HG2%) ( segid " " and resid 71 and name HD% ) 2.800 1.000 1.000 peak 2577 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.679 ppm2 7.288 CV 1 ASSI { 2438} ( segid " " and resid 39 and name HB% ) (( segid " " and resid 91 and name HB2 )) 2.400 0.700 0.700 peak 2438 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.834 ppm2 3.056 CV 1 ASSI { 2443} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 77 and name HB2 )) 2.300 0.700 0.700 peak 2443 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.375 ppm2 2.326 CV 1 ASSI { 3401} (( segid " " and resid 80 and name HB2 )) ( segid " " and resid 80 and name HD2%) 2.600 0.800 0.800 peak 3401 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 -0.479 ppm2 0.356 CV 1 ASSI { 2987} (( segid " " and resid 20 and name HB3 )) ( segid " " and resid 20 and name HE% ) 2.900 2.900 3.100 peak 2987 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 3.213 ppm2 6.323 CV 1 ASSI { 2466} ( segid " " and resid 42 and name HB% ) (( segid " " and resid 38 and name HB2 )) 2.600 2.600 3.400 peak 2466 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.646 ppm2 2.023 CV 1 ASSI { 3311} ( segid " " and resid 17 and name HD1%) (( segid " " and resid 17 and name HA )) 2.400 0.700 0.700 peak 3311 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.738 ppm2 4.620 CV 1 ASSI { 2621} (( segid " " and resid 79 and name HA )) (( segid " " and resid 75 and name HZ3 )) 2.600 0.800 0.800 peak 2621 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 4.796 ppm2 7.212 CV 1 ASSI { 2514} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 68 and name HE3 )) 2.400 0.700 0.700 peak 2514 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.356 ppm2 7.668 CV 1 ASSI { 2764} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 100 and name HG12)) 2.700 0.900 0.900 peak 2764 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.017 ppm2 1.445 CV 1 ASSI { 2917} ( segid " " and resid 50 and name HG1%) ( segid " " and resid 20 and name HE% ) 2.500 0.800 0.800 peak 2917 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.479 ppm2 6.326 CV 1 ASSI { 2745} ( segid " " and resid 39 and name HB% ) (( segid " " and resid 91 and name HB3 )) 2.600 0.900 0.900 peak 2745 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.873 ppm2 3.365 CV 1 ASSI { 2916} ( segid " " and resid 18 and name HD2%) ( segid " " and resid 20 and name HE% ) 2.400 0.700 0.700 peak 2916 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.528 ppm2 6.326 CV 1 ASSI { 2749} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 47 and name HB3 )) 2.500 0.800 0.800 peak 2749 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.969 ppm2 2.922 CV 1 ASSI { 3065} (( segid " " and resid 82 and name HA2 )) (( segid " " and resid 73 and name HA )) 3.000 3.000 3.000 peak 3065 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 3.859 ppm2 4.732 CV 1 ASSI { 2859} (( segid " " and resid 60 and name HA )) ( segid " " and resid 71 and name HD% ) 2.700 2.700 3.300 peak 2859 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 4.332 ppm2 7.295 CV 1 ASSI { 2688} (( segid " " and resid 92 and name HB3 )) (( segid " " and resid 89 and name HA )) 3.100 3.100 2.900 peak 2688 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.370 ppm2 4.126 CV 1 ASSI { 3328} (( segid " " and resid 20 and name HB2 )) ( segid " " and resid 20 and name HE% ) 2.800 2.800 3.200 peak 3328 spectrum 2 weight 0.10000E+01 volume 0.30112E-02 ppm1 2.942 ppm2 6.326 CV 1 ASSI { 2907} (( segid " " and resid 12 and name HG12)) ( segid " " and resid 65 and name HE% ) 3.200 3.200 2.800 peak 2907 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 0.160 ppm2 6.657 CV 1 ASSI { 2201} (( segid " " and resid 50 and name HB )) (( segid " " and resid 20 and name HA )) 2.500 0.800 0.800 peak 2201 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.695 ppm2 5.147 CV 1 ASSI { 3014} (( segid " " and resid 19 and name HG )) (( segid " " and resid 49 and name HA )) 2.600 0.800 0.800 peak 3014 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 1.408 ppm2 5.831 CV 1 ASSI { 2864} ( segid " " and resid 42 and name HB% ) ( segid " " and resid 91 and name HD% ) 2.700 0.900 0.900 peak 2864 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.661 ppm2 6.909 CV 1 ASSI { 2222} (( segid " " and resid 49 and name HB2 )) ( segid " " and resid 49 and name HD% ) 2.500 0.800 0.800 peak 2222 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.803 ppm2 6.910 CV 1 ASSI { 2902} ( segid " " and resid 50 and name HG1%) ( segid " " and resid 71 and name HD% ) 2.800 2.800 3.200 peak 2902 spectrum 2 weight 0.10000E+01 volume 0.30112E-02 ppm1 0.477 ppm2 7.292 CV 1 ASSI { 2805} ( segid " " and resid 65 and name HE% ) (( segid " " and resid 75 and name HH2 )) 2.500 0.800 0.800 peak 2805 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 6.656 ppm2 7.171 CV 1 ASSI { 2689} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 52 and name HA )) 2.400 0.700 0.700 peak 2689 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.314 ppm2 3.904 CV 1 ASSI { 2706} ( segid " " and resid 96 and name HD2%) (( segid " " and resid 92 and name HG3 )) 2.000 2.000 4.000 peak 2706 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.010 ppm2 2.767 CV 1 OR { 2706} ( segid " " and resid 96 and name HD1%) (( segid " " and resid 92 and name HG3 )) ASSI { 2210} (( segid " " and resid 20 and name HA )) ( segid " " and resid 20 and name HD% ) 2.500 0.800 0.800 peak 2210 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 5.143 ppm2 6.927 CV 1 ASSI { 2931} (( segid " " and resid 52 and name HG12)) ( segid " " and resid 20 and name HE% ) 3.100 1.200 1.200 peak 2931 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.939 ppm2 6.329 CV 1 ASSI { 2617} (( segid " " and resid 72 and name HA )) ( segid " " and resid 71 and name HD% ) 3.000 1.200 1.200 peak 2617 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 5.458 ppm2 7.289 CV 1 ASSI { 2988} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HZ3 )) 3.000 3.000 3.000 peak 2988 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 3.174 ppm2 7.213 CV 1 ASSI { 2428} ( segid " " and resid 60 and name HB% ) (( segid " " and resid 58 and name HA )) 2.700 2.700 3.300 peak 2428 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.598 ppm2 3.395 CV 1 ASSI { 2788} (( segid " " and resid 72 and name HD2 )) (( segid " " and resid 72 and name HA )) 2.600 2.600 3.400 peak 2788 spectrum 2 weight 0.10000E+01 volume 0.30112E-02 ppm1 3.561 ppm2 5.458 CV 1 ASSI { 3042} ( segid " " and resid 17 and name HD1%) (( segid " " and resid 76 and name HA )) 2.500 0.800 0.800 peak 3042 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 1.727 ppm2 5.245 CV 1 ASSI { 2569} (( segid " " and resid 80 and name HB3 )) (( segid " " and resid 75 and name HZ2 )) 3.200 3.200 2.800 peak 2569 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.007 ppm2 7.396 CV 1 ASSI { 2829} (( segid " " and resid 71 and name HB2 )) ( segid " " and resid 71 and name HD% ) 2.400 0.700 0.700 peak 2829 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 2.714 ppm2 7.289 CV 1 ASSI { 2990} (( segid " " and resid 69 and name HD2 )) (( segid " " and resid 68 and name HE3 )) 2.900 2.900 3.100 peak 2990 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 3.184 ppm2 7.668 CV 1 OR { 2990} (( segid " " and resid 69 and name HD3 )) (( segid " " and resid 68 and name HE3 )) ASSI { 2303} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 28 and name HA )) 2.600 2.600 3.400 peak 2303 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.523 ppm2 4.674 CV 1 ASSI { 2720} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 52 and name HA )) 2.800 2.800 3.200 peak 2720 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.074 ppm2 3.912 CV 1 ASSI { 2211} (( segid " " and resid 32 and name HB3 )) ( segid " " and resid 32 and name HD% ) 2.500 0.800 0.800 peak 2211 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 3.488 ppm2 7.633 CV 1 ASSI { 2344} (( segid " " and resid 56 and name HA )) (( segid " " and resid 55 and name HA )) 2.700 2.700 3.300 peak 2344 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 4.289 ppm2 5.371 CV 1 ASSI { 3003} (( segid " " and resid 43 and name HA )) ( segid " " and resid 91 and name HD% ) 2.700 0.900 0.900 peak 3003 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 4.452 ppm2 6.910 CV 1 ASSI { 2270} (( segid " " and resid 72 and name HB2 )) (( segid " " and resid 72 and name HB3 )) 2.300 0.700 0.700 peak 2270 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 2.202 ppm2 2.655 CV 1 ASSI { 3372} (( segid " " and resid 40 and name HB3 )) ( segid " " and resid 47 and name HE% ) 2.400 0.700 0.700 peak 3372 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.075 ppm2 7.089 CV 1 ASSI { 2918} ( segid " " and resid 52 and name HG2%) ( segid " " and resid 20 and name HD% ) 2.500 0.800 0.800 peak 2918 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.679 ppm2 6.928 CV 1 ASSI { 3189} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 18 and name HB3 )) 2.400 0.700 0.700 peak 3189 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.527 ppm2 1.891 CV 1 ASSI { 3006} (( segid " " and resid 20 and name HA )) ( segid " " and resid 20 and name HE% ) 2.700 2.700 3.300 peak 3006 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 5.142 ppm2 6.325 CV 1 ASSI { 3209} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 18 and name HB2 )) 2.400 0.700 0.700 peak 3209 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.528 ppm2 1.282 CV 1 ASSI { 2728} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 26 and name HA )) 2.600 2.600 3.400 peak 2728 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.329 ppm2 4.114 CV 1 ASSI { 3046} (( segid " " and resid 17 and name HB )) (( segid " " and resid 76 and name HA )) 2.800 2.800 3.200 peak 3046 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 1.968 ppm2 5.244 CV 1 ASSI { 3056} (( segid " " and resid 18 and name HA )) (( segid " " and resid 19 and name HA )) 2.700 2.700 3.300 peak 3056 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 4.982 ppm2 5.494 CV 1 ASSI { 3053} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 51 and name HA )) 2.800 2.800 3.200 peak 3053 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 3.740 ppm2 5.516 CV 1 ASSI { 2915} ( segid " " and resid 18 and name HD2%) ( segid " " and resid 65 and name HE% ) 3.100 3.100 2.900 peak 2915 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 0.550 ppm2 6.661 CV 1 ASSI { 3306} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 40 and name HB3 )) 2.400 0.700 0.700 peak 3306 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.533 ppm2 1.071 CV 1 ASSI { 2867} (( segid " " and resid 77 and name HB3 )) ( segid " " and resid 107 and name HD% ) 3.700 3.700 2.300 peak 2867 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 3.486 ppm2 7.316 CV 1 ASSI { 3250} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 75 and name HH2 )) 2.700 2.700 3.300 peak 3250 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 0.820 ppm2 7.170 CV 1 ASSI { 2402} (( segid " " and resid 12 and name HB )) (( segid " " and resid 9 and name HA )) 2.500 0.800 0.800 peak 2402 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.438 ppm2 3.561 CV 1 ASSI { 2488} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 73 and name HB2 )) 2.800 1.000 1.000 peak 2488 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 -0.220 ppm2 2.139 CV 1 ASSI { 2808} ( segid " " and resid 65 and name HD% ) (( segid " " and resid 75 and name HZ3 )) 2.800 2.800 3.200 peak 2808 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 6.963 ppm2 7.206 CV 1 ASSI { 3153} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 90 and name HB2 )) 3.100 3.100 2.900 peak 3153 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.903 ppm2 2.462 CV 1 ASSI { 2858} (( segid " " and resid 72 and name HA )) ( segid " " and resid 71 and name HE% ) 3.200 3.200 2.800 peak 2858 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 5.456 ppm2 7.351 CV 1 ASSI { 2949} (( segid " " and resid 50 and name HB )) ( segid " " and resid 20 and name HD% ) 2.500 0.800 0.800 peak 2949 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.691 ppm2 6.926 CV 1 ASSI { 2603} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HE3 )) 2.400 0.700 0.700 peak 2603 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 3.185 ppm2 7.037 CV 1 ASSI { 3013} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 49 and name HA )) 2.800 1.000 1.000 peak 3013 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 1.047 ppm2 5.832 CV 1 ASSI { 2214} (( segid " " and resid 32 and name HB3 )) ( segid " " and resid 32 and name HE% ) 2.900 2.900 3.100 peak 2214 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 3.473 ppm2 7.549 CV 1 ASSI { 3304} (( segid " " and resid 27 and name HG )) (( segid " " and resid 27 and name HA )) 2.500 0.800 0.800 peak 3304 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.318 ppm2 4.607 CV 1 ASSI { 2606} (( segid " " and resid 92 and name HG2 )) ( segid " " and resid 91 and name HE% ) 2.500 0.800 0.800 peak 2606 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 2.551 ppm2 6.755 CV 1 ASSI { 2319} (( segid " " and resid 71 and name HA )) (( segid " " and resid 72 and name HA )) 2.800 1.000 1.000 peak 2319 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 4.594 ppm2 5.460 CV 1 ASSI { 2394} ( segid " " and resid 104 and name HB% ) (( segid " " and resid 101 and name HA )) 2.500 0.800 0.800 peak 2394 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.472 ppm2 4.038 CV 1 ASSI { 2839} ( segid " " and resid 40 and name HD1%) ( segid " " and resid 47 and name HD% ) 2.500 0.800 0.800 peak 2839 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.328 ppm2 7.276 CV 1 ASSI { 3374} (( segid " " and resid 5 and name HG12)) ( segid " " and resid 65 and name HE% ) 2.800 2.800 3.200 peak 3374 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 1.250 ppm2 6.655 CV 1 ASSI { 3011} ( segid " " and resid 50 and name HG2%) (( segid " " and resid 49 and name HA )) 2.600 0.800 0.800 peak 3011 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 0.812 ppm2 5.834 CV 1 ASSI { 2993} (( segid " " and resid 12 and name HA )) ( segid " " and resid 20 and name HE% ) 3.200 1.300 1.300 peak 2993 spectrum 2 weight 0.10000E+01 volume 0.30249E-02 ppm1 3.505 ppm2 6.326 CV 1 ASSI { 2347} (( segid " " and resid 16 and name HA )) (( segid " " and resid 76 and name HA )) 2.900 2.900 3.100 peak 2347 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 4.352 ppm2 5.245 CV 1 ASSI { 2767} ( segid " " and resid 18 and name HD1%) ( segid " " and resid 50 and name HG2%) 2.500 0.800 0.800 peak 2767 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.210 ppm2 0.823 CV 1 ASSI { 2334} (( segid " " and resid 44 and name HA1 )) (( segid " " and resid 113 and name HA )) 2.500 0.800 0.800 peak 2334 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 3.879 ppm2 4.554 CV 1 ASSI { 2803} (( segid " " and resid 72 and name HD2 )) (( segid " " and resid 32 and name HA )) 2.000 2.000 4.000 peak 2803 spectrum 2 weight 0.10000E+01 volume 0.30112E-02 ppm1 3.554 ppm2 4.882 CV 1 ASSI { 2827} (( segid " " and resid 71 and name HB3 )) ( segid " " and resid 71 and name HE% ) 2.800 2.800 3.200 peak 2827 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 2.835 ppm2 7.352 CV 1 ASSI { 3026} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 15 and name HA )) 2.000 2.000 4.000 peak 3026 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 0.188 ppm2 5.183 CV 1 ASSI { 3351} (( segid " " and resid 16 and name HG3 )) (( segid " " and resid 16 and name HB3 )) 2.500 0.800 0.800 peak 3351 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.229 ppm2 1.914 CV 1 OR { 3351} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 16 and name HB3 )) ASSI { 2473} ( segid " " and resid 80 and name HD2%) ( segid " " and resid 66 and name HB% ) 2.400 0.700 0.700 peak 2473 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.356 ppm2 1.860 CV 1 ASSI { 3359} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HG3 )) 2.500 0.800 0.800 peak 3359 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.258 ppm2 2.518 CV 1 ASSI { 3047} (( segid " " and resid 77 and name HB2 )) (( segid " " and resid 76 and name HA )) 2.800 2.800 3.200 peak 3047 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 2.326 ppm2 5.243 CV 1 ASSI { 2221} (( segid " " and resid 47 and name HA )) ( segid " " and resid 47 and name HD% ) 2.800 1.000 1.000 peak 2221 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 4.984 ppm2 7.276 CV 1 ASSI { 2192} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 49 and name HA )) 2.600 0.800 0.800 peak 2192 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.189 ppm2 5.834 CV 1 ASSI { 2659} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 78 and name HA2 )) 3.100 1.200 1.200 peak 2659 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.820 ppm2 4.280 CV 1 ASSI { 2856} (( segid " " and resid 66 and name HA )) (( segid " " and resid 75 and name HH2 )) 2.500 0.800 0.800 peak 2856 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 4.264 ppm2 7.170 CV 1 ASSI { 2228} (( segid " " and resid 65 and name HB3 )) ( segid " " and resid 65 and name HD% ) 2.400 0.700 0.700 peak 2228 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.159 ppm2 6.968 CV 1 ASSI { 2981} (( segid " " and resid 47 and name HB3 )) ( segid " " and resid 47 and name HE% ) 2.900 2.900 3.100 peak 2981 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 2.927 ppm2 7.085 CV 1 ASSI { 3060} (( segid " " and resid 78 and name HA2 )) (( segid " " and resid 79 and name HA )) 2.600 2.600 3.400 peak 3060 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 4.262 ppm2 4.800 CV 1 ASSI { 3140} (( segid " " and resid 89 and name HG2 )) (( segid " " and resid 93 and name HD3 )) 2.500 0.800 0.800 peak 3140 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 2.317 ppm2 3.275 CV 1 ASSI { 3285} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 21 and name HA )) 3.000 3.000 3.000 peak 3285 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 0.674 ppm2 5.062 CV 1 ASSI { 3004} (( segid " " and resid 73 and name HA )) (( segid " " and resid 68 and name HZ2 )) 2.900 2.900 3.100 peak 3004 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 4.719 ppm2 7.525 CV 1 ASSI { 3015} (( segid " " and resid 48 and name HA )) (( segid " " and resid 49 and name HA )) 2.700 2.700 3.300 peak 3015 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 4.816 ppm2 5.834 CV 1 ASSI { 2866} (( segid " " and resid 77 and name HA )) ( segid " " and resid 107 and name HD% ) 3.000 3.000 3.000 peak 2866 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 4.500 ppm2 7.321 CV 1 ASSI { 2980} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 47 and name HE% ) 2.400 0.700 0.700 peak 2980 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 3.062 ppm2 7.085 CV 1 ASSI { 2869} (( segid " " and resid 77 and name HB2 )) ( segid " " and resid 107 and name HD% ) 3.500 1.500 1.500 peak 2869 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 2.326 ppm2 7.315 CV 1 ASSI { 2364} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 18 and name HA )) 2.500 2.500 3.500 peak 2364 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.969 ppm2 4.988 CV 1 ASSI { 2855} (( segid " " and resid 49 and name HA )) ( segid " " and resid 47 and name HE% ) 2.800 2.800 3.200 peak 2855 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 5.829 ppm2 7.088 CV 1 ASSI { 3132} ( segid " " and resid 48 and name HB% ) (( segid " " and resid 47 and name HB2 )) 2.000 2.000 4.000 peak 3132 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 1.282 ppm2 2.846 CV 1 ASSI { 3180} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 9 and name HG3 )) 2.600 2.600 3.400 peak 3180 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.270 ppm2 2.355 CV 1 ASSI { 2229} (( segid " " and resid 65 and name HB2 )) ( segid " " and resid 65 and name HD% ) 2.600 0.800 0.800 peak 2229 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.044 ppm2 6.968 CV 1 ASSI { 3324} (( segid " " and resid 99 and name HG )) (( segid " " and resid 99 and name HA )) 2.700 0.900 0.900 peak 3324 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.726 ppm2 4.314 CV 1 ASSI { 3016} (( segid " " and resid 20 and name HA )) (( segid " " and resid 49 and name HA )) 2.700 2.700 3.300 peak 3016 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 5.145 ppm2 5.834 CV 1 ASSI { 2213} (( segid " " and resid 32 and name HB2 )) ( segid " " and resid 32 and name HE% ) 2.900 2.900 3.100 peak 2213 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 3.317 ppm2 7.548 CV 1 ASSI { 2794} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 68 and name HE3 )) 2.500 0.800 0.800 peak 2794 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 -0.220 ppm2 7.668 CV 1 ASSI { 2909} ( segid " " and resid 50 and name HG1%) ( segid " " and resid 49 and name HE% ) 2.800 2.800 3.200 peak 2909 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 0.475 ppm2 6.789 CV 1 ASSI { 2610} (( segid " " and resid 51 and name HB3 )) ( segid " " and resid 49 and name HE% ) 2.500 0.800 0.800 peak 2610 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 2.905 ppm2 6.790 CV 1 ASSI { 2820} (( segid " " and resid 71 and name HA )) ( segid " " and resid 71 and name HD% ) 2.600 0.800 0.800 peak 2820 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 4.591 ppm2 7.288 CV 1 ASSI { 2532} ( segid " " and resid 5 and name HD1%) ( segid " " and resid 65 and name HD% ) 2.800 1.000 1.000 peak 2532 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.795 ppm2 6.968 CV 1 ASSI { 3052} (( segid " " and resid 52 and name HA )) (( segid " " and resid 51 and name HA )) 2.700 2.700 3.300 peak 3052 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 3.900 ppm2 5.510 CV 1 ASSI { 2942} ( segid " " and resid 66 and name HB% ) (( segid " " and resid 68 and name HE3 )) 2.800 1.000 1.000 peak 2942 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 1.853 ppm2 7.665 CV 1 ASSI { 3078} (( segid " " and resid 44 and name HA2 )) (( segid " " and resid 43 and name HA )) 2.800 2.800 3.200 peak 3078 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 4.078 ppm2 4.451 CV 1 ASSI { 3019} ( segid " " and resid 18 and name HD2%) (( segid " " and resid 19 and name HA )) 2.700 2.700 3.300 peak 3019 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.530 ppm2 5.492 CV 1 ASSI { 3051} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 18 and name HA )) 3.100 3.100 2.900 peak 3051 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 3.194 ppm2 4.986 CV 1 ASSI { 2998} (( segid " " and resid 103 and name HA )) ( segid " " and resid 107 and name HE% ) 2.800 1.000 1.000 peak 2998 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 4.273 ppm2 6.789 CV 1 ASSI { 2352} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 66 and name HA )) 2.900 2.900 3.100 peak 2352 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 -0.218 ppm2 4.268 CV 1 ASSI { 2175} (( segid " " and resid 56 and name HD2 )) (( segid " " and resid 55 and name HA )) 2.500 0.800 0.800 peak 2175 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.384 ppm2 5.372 CV 1 ASSI { 2186} (( segid " " and resid 28 and name HD2 )) (( segid " " and resid 27 and name HA )) 2.500 0.800 0.800 peak 2186 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 3.432 ppm2 4.608 CV 1 ASSI { 3074} (( segid " " and resid 69 and name HA )) (( segid " " and resid 70 and name HA )) 2.600 2.600 3.400 peak 3074 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 4.261 ppm2 4.554 CV 1 ASSI { 2612} (( segid " " and resid 66 and name HA )) (( segid " " and resid 75 and name HZ2 )) 3.100 1.200 1.200 peak 2612 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 4.262 ppm2 7.400 CV 1 ASSI { 3260} ( segid " " and resid 41 and name HB% ) ( segid " " and resid 47 and name HE% ) 2.500 0.800 0.800 peak 3260 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.552 ppm2 7.090 CV 1 ASSI { 2908} ( segid " " and resid 8 and name HD1%) ( segid " " and resid 65 and name HE% ) 3.000 1.100 1.100 peak 2908 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 0.215 ppm2 6.660 CV 1 ASSI { 2521} ( segid " " and resid 62 and name HD1%) ( segid " " and resid 71 and name HE% ) 2.500 0.800 0.800 peak 2521 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.214 ppm2 7.351 CV 1 ASSI { 3251} ( segid " " and resid 5 and name HG2%) ( segid " " and resid 65 and name HE% ) 2.600 0.800 0.800 peak 3251 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.725 ppm2 6.660 CV 1 ASSI { 3058} (( segid " " and resid 75 and name HA )) (( segid " " and resid 76 and name HA )) 2.800 2.800 3.200 peak 3058 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 5.073 ppm2 5.243 CV 1 ASSI { 2343} (( segid " " and resid 72 and name HD3 )) (( segid " " and resid 72 and name HA )) 2.400 2.400 3.600 peak 2343 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 4.091 ppm2 5.460 CV 1 ASSI { 2962} (( segid " " and resid 82 and name HA1 )) (( segid " " and resid 68 and name HZ3 )) 2.600 2.600 3.400 peak 2962 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 2.217 ppm2 7.087 CV 1 ASSI { 2941} (( segid " " and resid 5 and name HB )) ( segid " " and resid 65 and name HD% ) 3.000 3.000 3.000 peak 2941 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 1.782 ppm2 6.968 CV 1 ASSI { 2861} (( segid " " and resid 91 and name HB3 )) ( segid " " and resid 91 and name HD% ) 2.400 0.700 0.700 peak 2861 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.352 ppm2 6.907 CV 1 ASSI { 3127} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 20 and name HB3 )) 3.000 1.100 1.100 peak 3127 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 0.681 ppm2 3.245 CV 1 ASSI { 3087} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 43 and name HA )) 2.800 2.800 3.200 peak 3087 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 3.052 ppm2 4.453 CV 1 ASSI { 3305} (( segid " " and resid 40 and name HG )) (( segid " " and resid 40 and name HA )) 2.500 0.800 0.800 peak 3305 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.034 ppm2 3.873 CV 1 ASSI { 3313} (( segid " " and resid 17 and name HG12)) ( segid " " and resid 17 and name HD1%) 2.400 0.700 0.700 peak 3313 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.097 ppm2 1.738 CV 1 ASSI { 2964} (( segid " " and resid 37 and name HB )) ( segid " " and resid 47 and name HE% ) 2.900 2.900 3.100 peak 2964 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 2.079 ppm2 7.101 CV 1 ASSI { 3101} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 17 and name HA )) 2.900 2.900 3.100 peak 3101 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 0.530 ppm2 4.617 CV 1 ASSI { 2705} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 47 and name HB2 )) 2.400 0.700 0.700 peak 2705 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.967 ppm2 2.825 CV 1 ASSI { 3020} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 74 and name HA )) 3.100 3.100 2.900 peak 3020 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 0.328 ppm2 5.344 CV 1 ASSI { 2920} ( segid " " and resid 52 and name HG2%) ( segid " " and resid 20 and name HE% ) 2.500 0.800 0.800 peak 2920 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 0.677 ppm2 6.327 CV 1 ASSI { 2936} (( segid " " and resid 12 and name HG13)) ( segid " " and resid 65 and name HE% ) 2.800 1.000 1.000 peak 2936 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 1.562 ppm2 6.660 CV 1 ASSI { 2616} (( segid " " and resid 20 and name HA )) ( segid " " and resid 71 and name HE% ) 2.800 2.800 3.200 peak 2616 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 5.143 ppm2 7.352 CV 1 ASSI { 2365} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 75 and name HA )) 2.700 0.900 0.900 peak 2365 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 1.017 ppm2 5.073 CV 1 ASSI { 2256} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 75 and name HH2 )) 2.800 2.800 3.200 peak 2256 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 -0.220 ppm2 7.170 CV 1 ASSI { 2179} (( segid " " and resid 112 and name HD3 )) (( segid " " and resid 111 and name HA )) 2.400 0.700 0.700 peak 2179 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.797 ppm2 4.611 CV 1 ASSI { 3031} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 76 and name HA )) 2.600 0.800 0.800 peak 3031 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 0.732 ppm2 5.243 CV 1 ASSI { 2873} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 40 and name HA )) 3.000 1.100 1.100 peak 2873 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.327 ppm2 3.873 CV 1 ASSI { 2342} (( segid " " and resid 50 and name HA )) (( segid " " and resid 51 and name HA )) 2.800 2.800 3.200 peak 2342 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 3.666 ppm2 5.514 CV 1 ASSI { 2800} (( segid " " and resid 72 and name HD2 )) ( segid " " and resid 32 and name HD% ) 2.800 2.800 3.200 peak 2800 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 3.561 ppm2 7.635 CV 1 ASSI { 2553} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 75 and name HE3 )) 2.500 0.800 0.800 peak 2553 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.820 ppm2 7.039 CV 1 ASSI { 2945} (( segid " " and resid 16 and name HB2 )) ( segid " " and resid 107 and name HE% ) 3.000 3.000 3.000 peak 2945 spectrum 2 weight 0.10000E+01 volume 0.29691E-02 ppm1 1.530 ppm2 6.789 CV 1 ASSI { 2199} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 8 and name HG2%) 2.500 0.800 0.800 peak 2199 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 -0.310 ppm2 0.272 CV 1 ASSI { 2551} ( segid " " and resid 5 and name HG2%) ( segid " " and resid 65 and name HD% ) 2.500 0.800 0.800 peak 2551 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.725 ppm2 6.968 CV 1 ASSI { 2223} (( segid " " and resid 49 and name HB3 )) ( segid " " and resid 49 and name HD% ) 2.500 0.800 0.800 peak 2223 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.052 ppm2 6.908 CV 1 ASSI { 2490} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 66 and name HB% ) 2.800 2.800 3.200 peak 2490 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 -0.314 ppm2 1.860 CV 1 ASSI { 3057} (( segid " " and resid 74 and name HA )) (( segid " " and resid 19 and name HA )) 2.400 0.700 0.700 peak 3057 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 5.344 ppm2 5.490 CV 1 ASSI { 3422} (( segid " " and resid 31 and name HA2 )) (( segid " " and resid 21 and name HA )) 2.800 2.800 3.200 peak 3422 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 3.876 ppm2 5.062 CV 1 ASSI { 2314} (( segid " " and resid 17 and name HB )) (( segid " " and resid 18 and name HA )) 2.600 2.600 3.400 peak 2314 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.969 ppm2 4.985 CV 1 ASSI { 2972} (( segid " " and resid 9 and name HG3 )) ( segid " " and resid 65 and name HE% ) 2.600 0.800 0.800 peak 2972 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 2.351 ppm2 6.662 CV 1 ASSI { 3385} (( segid " " and resid 50 and name HA )) ( segid " " and resid 49 and name HD% ) 2.600 0.800 0.800 peak 3385 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 3.699 ppm2 6.906 CV 1 ASSI { 2313} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 70 and name HB )) 2.900 2.900 3.100 peak 2313 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.083 ppm2 4.395 CV 1 ASSI { 2248} (( segid " " and resid 107 and name HB2 )) ( segid " " and resid 107 and name HD% ) 2.400 0.700 0.700 peak 2248 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.652 ppm2 7.322 CV 1 ASSI { 3029} ( segid " " and resid 74 and name HD1%) (( segid " " and resid 19 and name HA )) 2.800 2.800 3.200 peak 3029 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.732 ppm2 5.488 CV 1 ASSI { 2802} (( segid " " and resid 72 and name HD3 )) (( segid " " and resid 32 and name HA )) 3.000 3.000 3.000 peak 2802 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 4.092 ppm2 4.880 CV 1 ASSI { 2407} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 104 and name HA )) 2.400 0.800 0.800 peak 2407 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 2.653 ppm2 4.196 CV 1 ASSI { 2359} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 51 and name HA )) 2.800 0.900 0.900 peak 2359 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.224 ppm2 5.513 CV 1 ASSI { 3035} (( segid " " and resid 17 and name HG13)) (( segid " " and resid 76 and name HA )) 3.000 3.000 3.000 peak 3035 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.134 ppm2 5.243 CV 1 ASSI { 2381} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 50 and name HA )) 2.900 2.900 3.100 peak 2381 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.188 ppm2 3.671 CV 1 ASSI { 3354} (( segid " " and resid 22 and name HB2 )) (( segid " " and resid 22 and name HA )) 2.400 0.700 0.700 peak 3354 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.762 ppm2 4.517 CV 1 OR { 3354} (( segid " " and resid 22 and name HB3 )) (( segid " " and resid 22 and name HA )) ASSI { 2963} (( segid " " and resid 19 and name HB3 )) ( segid " " and resid 47 and name HE% ) 2.500 0.800 0.800 peak 2963 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 2.163 ppm2 7.089 CV 1 ASSI { 2678} (( segid " " and resid 16 and name HA )) (( segid " " and resid 77 and name HA )) 2.500 0.800 0.800 peak 2678 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 4.352 ppm2 4.505 CV 1 ASSI { 2171} (( segid " " and resid 17 and name HA )) (( segid " " and resid 76 and name HA )) 2.500 0.800 0.800 peak 2171 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 4.610 ppm2 5.243 CV 1 ASSI { 2336} (( segid " " and resid 54 and name HG3 )) (( segid " " and resid 54 and name HA )) 3.000 1.100 1.100 peak 2336 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.501 ppm2 4.581 CV 1 ASSI { 2760} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 15 and name HB2 )) 2.700 2.700 3.300 peak 2760 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.820 ppm2 1.907 CV 1 ASSI { 3229} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 80 and name HB3 )) 2.300 0.700 0.700 peak 3229 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 -0.479 ppm2 1.031 CV 1 ASSI { 921} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 56 and name HA )) 2.700 0.900 0.900 peak 921 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.395 ppm2 4.296 CV 1 ASSI { 1396} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 85 and name HA )) 2.600 0.800 0.800 peak 1396 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.630 ppm2 4.308 CV 1 ASSI { 1550} (( segid " " and resid 90 and name HB2 )) (( segid " " and resid 90 and name HB3 )) 2.300 0.600 0.600 peak 1550 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.459 ppm2 2.880 CV 1 ASSI { 272} (( segid " " and resid 14 and name HG2 )) (( segid " " and resid 14 and name HA )) 2.700 2.700 3.300 peak 272 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.978 ppm2 4.138 CV 1 ASSI { 482} (( segid " " and resid 26 and name HB2 )) (( segid " " and resid 26 and name HA )) 2.500 0.800 0.800 peak 482 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.632 ppm2 4.114 CV 1 ASSI { 1423} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 86 and name HB )) 2.400 0.700 0.700 peak 1423 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.821 ppm2 1.633 CV 1 ASSI { 1331} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 80 and name HG )) 2.500 0.800 0.800 peak 1331 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 -0.220 ppm2 0.250 CV 1 ASSI { 541} (( segid " " and resid 30 and name HB3 )) (( segid " " and resid 30 and name HA )) 2.600 0.900 0.900 peak 541 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.466 ppm2 4.792 CV 1 ASSI { 601} ( segid " " and resid 37 and name HG1%) (( segid " " and resid 37 and name HB )) 2.500 0.800 0.800 peak 601 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.984 ppm2 2.084 CV 1 ASSI { 1484} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 88 and name HG12)) 2.500 0.800 0.800 peak 1484 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.717 ppm2 1.471 CV 1 ASSI { 759} (( segid " " and resid 47 and name HB3 )) (( segid " " and resid 47 and name HA )) 2.500 0.800 0.800 peak 759 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.922 ppm2 4.984 CV 1 ASSI { 797} ( segid " " and resid 50 and name HG1%) (( segid " " and resid 50 and name HB )) 2.500 0.800 0.800 peak 797 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.475 ppm2 1.695 CV 1 ASSI { 1976} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 106 and name HA )) 3.000 3.000 3.000 peak 1976 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.776 ppm2 3.955 CV 1 ASSI { 41} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 5 and name HG13)) 2.500 0.800 0.800 peak 41 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.788 ppm2 1.449 CV 1 ASSI { 858} (( segid " " and resid 53 and name HB3 )) (( segid " " and resid 53 and name HA )) 2.400 0.700 0.700 peak 858 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.472 ppm2 4.140 CV 1 ASSI { 596} (( segid " " and resid 37 and name HB )) (( segid " " and resid 37 and name HA )) 2.500 0.800 0.800 peak 596 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.076 ppm2 3.487 CV 1 ASSI { 1623} (( segid " " and resid 93 and name HB2 )) (( segid " " and resid 93 and name HD3 )) 3.000 1.100 1.100 peak 1623 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.846 ppm2 3.252 CV 1 ASSI { 1521} (( segid " " and resid 89 and name HB3 )) (( segid " " and resid 89 and name HA )) 2.700 0.900 0.900 peak 1521 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.190 ppm2 4.124 CV 1 ASSI { 1258} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 76 and name HA )) 2.500 0.800 0.800 peak 1258 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.017 ppm2 5.243 CV 1 ASSI { 605} ( segid " " and resid 37 and name HG2%) (( segid " " and resid 37 and name HB )) 2.500 0.800 0.800 peak 605 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.075 ppm2 2.076 CV 1 ASSI { 1997} (( segid " " and resid 107 and name HB3 )) (( segid " " and resid 107 and name HA )) 2.500 0.800 0.800 peak 1997 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 3.397 ppm2 4.639 CV 1 ASSI { 984} (( segid " " and resid 61 and name HB2 )) (( segid " " and resid 61 and name HA )) 2.700 0.900 0.900 peak 984 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.787 ppm2 4.550 CV 1 ASSI { 685} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 43 and name HB3 )) 2.300 0.700 0.700 peak 685 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.814 ppm2 3.559 CV 1 ASSI { 966} ( segid " " and resid 58 and name HD1%) (( segid " " and resid 58 and name HA )) 3.000 1.100 1.100 peak 966 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.940 ppm2 3.401 CV 1 ASSI { 2117} (( segid " " and resid 112 and name HB3 )) (( segid " " and resid 112 and name HD3 )) 2.700 0.900 0.900 peak 2117 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 2.305 ppm2 3.811 CV 1 ASSI { 1857} (( segid " " and resid 101 and name HB3 )) (( segid " " and resid 101 and name HA )) 2.700 0.900 0.900 peak 1857 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.106 ppm2 4.038 CV 1 ASSI { 302} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 16 and name HB2 )) 2.500 0.800 0.800 peak 302 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 1.229 ppm2 1.557 CV 1 OR { 302} (( segid " " and resid 16 and name HG3 )) (( segid " " and resid 16 and name HB2 )) ASSI { 735} (( segid " " and resid 46 and name HG2 )) (( segid " " and resid 46 and name HD2 )) 2.500 0.800 0.800 peak 735 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.582 ppm2 3.203 CV 1 OR { 735} (( segid " " and resid 46 and name HG2 )) (( segid " " and resid 46 and name HD3 )) ASSI { 1878} ( segid " " and resid 17 and name HD1%) (( segid " " and resid 101 and name HA )) 2.700 2.700 3.300 peak 1878 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.742 ppm2 4.040 CV 1 ASSI { 1268} (( segid " " and resid 77 and name HB2 )) (( segid " " and resid 77 and name HA )) 2.400 0.700 0.700 peak 1268 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.326 ppm2 4.505 CV 1 ASSI { 1330} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 80 and name HA )) 2.500 0.800 0.800 peak 1330 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 -0.220 ppm2 2.902 CV 1 ASSI { 347} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HB3 )) 2.200 0.600 0.600 peak 347 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 1.278 ppm2 1.897 CV 1 ASSI { 1222} (( segid " " and resid 75 and name HB2 )) (( segid " " and resid 75 and name HA )) 2.600 0.800 0.800 peak 1222 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.898 ppm2 5.073 CV 1 ASSI { 287} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HB3 )) 2.300 0.700 0.700 peak 287 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 1.903 ppm2 2.909 CV 1 ASSI { 1734} (( segid " " and resid 97 and name HB3 )) (( segid " " and resid 97 and name HA )) 2.400 0.700 0.700 peak 1734 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 2.142 ppm2 3.834 CV 1 ASSI { 300} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HD3 )) 2.800 1.000 1.000 peak 300 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.539 ppm2 3.646 CV 1 ASSI { 705} (( segid " " and resid 45 and name HG3 )) (( segid " " and resid 45 and name HA )) 2.600 0.800 0.800 peak 705 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 2.095 ppm2 4.919 CV 1 OR { 705} (( segid " " and resid 45 and name HG2 )) (( segid " " and resid 45 and name HA )) ASSI { 1421} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 86 and name HG13)) 2.500 0.800 0.800 peak 1421 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 0.826 ppm2 2.084 CV 1 ASSI { 1259} ( segid " " and resid 76 and name HG2%) (( segid " " and resid 76 and name HB )) 2.500 0.800 0.800 peak 1259 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 1.009 ppm2 1.847 CV 1 ASSI { 1500} ( segid " " and resid 88 and name HG2%) (( segid " " and resid 88 and name HA )) 2.500 0.800 0.800 peak 1500 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.964 ppm2 3.857 CV 1 ASSI { 1806} (( segid " " and resid 100 and name HB )) (( segid " " and resid 100 and name HA )) 2.500 0.800 0.800 peak 1806 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 2.154 ppm2 3.705 CV 1 ASSI { 1228} (( segid " " and resid 75 and name HE3 )) (( segid " " and resid 75 and name HZ3 )) 2.500 0.800 0.800 peak 1228 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 7.032 ppm2 7.211 CV 1 ASSI { 367} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 18 and name HG )) 2.400 0.700 0.700 peak 367 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.190 ppm2 0.865 CV 1 ASSI { 837} ( segid " " and resid 52 and name HD1%) ( segid " " and resid 52 and name HG2%) 2.900 1.100 1.100 peak 837 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.224 ppm2 0.683 CV 1 ASSI { 1240} (( segid " " and resid 75 and name HH2 )) (( segid " " and resid 75 and name HZ2 )) 2.500 0.800 0.800 peak 1240 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 7.168 ppm2 7.398 CV 1 ASSI { 250} ( segid " " and resid 12 and name HD1%) ( segid " " and resid 12 and name HG2%) 2.400 0.700 0.700 peak 250 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 -0.316 ppm2 0.823 CV 1 ASSI { 1902} (( segid " " and resid 102 and name HB2 )) (( segid " " and resid 102 and name HA )) 2.500 0.800 0.800 peak 1902 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 2.070 ppm2 4.085 CV 1 ASSI { 442} (( segid " " and resid 23 and name HA1 )) (( segid " " and resid 23 and name HA2 )) 2.300 0.700 0.700 peak 442 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 3.743 ppm2 4.393 CV 1 ASSI { 517} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 27 and name HG )) 2.500 0.800 0.800 peak 517 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.848 ppm2 1.316 CV 1 OR { 517} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 27 and name HG )) ASSI { 1695} (( segid " " and resid 95 and name HB3 )) (( segid " " and resid 95 and name HA )) 2.500 0.800 0.800 peak 1695 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.027 ppm2 4.178 CV 1 ASSI { 1461} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 87 and name HB )) 2.400 0.700 0.700 peak 1461 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.816 ppm2 2.128 CV 1 ASSI { 1676} (( segid " " and resid 94 and name HA1 )) (( segid " " and resid 94 and name HA2 )) 2.300 0.700 0.700 peak 1676 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 3.715 ppm2 4.205 CV 1 ASSI { 418} ( segid " " and resid 20 and name HD% ) ( segid " " and resid 71 and name HD% ) 2.800 1.000 1.000 peak 418 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 6.921 ppm2 7.295 CV 1 ASSI { 308} (( segid " " and resid 16 and name HD2 )) (( segid " " and resid 16 and name HD3 )) 2.300 0.700 0.700 peak 308 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 3.462 ppm2 3.646 CV 1 ASSI { 346} (( segid " " and resid 18 and name HB2 )) (( segid " " and resid 18 and name HA )) 2.400 0.700 0.700 peak 346 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 1.282 ppm2 4.987 CV 1 ASSI { 529} (( segid " " and resid 29 and name HB3 )) (( segid " " and resid 29 and name HA )) 2.500 0.800 0.800 peak 529 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 3.977 ppm2 4.687 CV 1 ASSI { 539} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HB3 )) 2.300 0.700 0.700 peak 539 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.878 ppm2 3.466 CV 1 ASSI { 877} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 53 and name HB2 )) 2.400 0.700 0.700 peak 877 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 1.078 ppm2 1.515 CV 1 ASSI { 364} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 18 and name HA )) 2.400 0.700 0.700 peak 364 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.190 ppm2 4.986 CV 1 ASSI { 623} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HA )) 2.500 0.800 0.800 peak 623 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.073 ppm2 3.955 CV 1 ASSI { 88} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HA )) 2.600 0.900 0.900 peak 88 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.473 ppm2 3.897 CV 1 ASSI { 944} (( segid " " and resid 57 and name HB2 )) (( segid " " and resid 57 and name HA )) 2.600 0.900 0.900 peak 944 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.762 ppm2 4.429 CV 1 ASSI { 1995} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 107 and name HB3 )) 2.300 0.700 0.700 peak 1995 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.652 ppm2 3.397 CV 1 ASSI { 1658} (( segid " " and resid 93 and name HD3 )) (( segid " " and resid 93 and name HA )) 3.100 1.200 1.200 peak 1658 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 3.252 ppm2 4.483 CV 1 ASSI { 932} (( segid " " and resid 56 and name HD2 )) (( segid " " and resid 56 and name HD3 )) 2.300 0.700 0.700 peak 932 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 3.384 ppm2 3.897 CV 1 ASSI { 796} ( segid " " and resid 50 and name HG1%) (( segid " " and resid 50 and name HA )) 2.500 0.800 0.800 peak 796 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.473 ppm2 3.673 CV 1 ASSI { 1254} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 76 and name HA )) 2.500 0.800 0.800 peak 1254 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.883 ppm2 5.243 CV 1 ASSI { 276} (( segid " " and resid 14 and name HG3 )) (( segid " " and resid 14 and name HA )) 2.700 0.900 0.900 peak 276 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.198 ppm2 4.138 CV 1 ASSI { 476} (( segid " " and resid 26 and name HB3 )) (( segid " " and resid 26 and name HA )) 2.500 0.800 0.800 peak 476 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 1.714 ppm2 4.114 CV 1 ASSI { 586} ( segid " " and resid 36 and name HB% ) (( segid " " and resid 36 and name HA )) 2.400 0.700 0.700 peak 586 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.419 ppm2 3.946 CV 1 ASSI { 1332} ( segid " " and resid 80 and name HD1%) ( segid " " and resid 80 and name HD2%) 2.500 0.800 0.800 peak 1332 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 -0.220 ppm2 0.356 CV 1 ASSI { 1650} (( segid " " and resid 93 and name HD2 )) (( segid " " and resid 93 and name HA )) 2.500 0.800 0.800 peak 1650 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 3.179 ppm2 4.482 CV 1 ASSI { 1255} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 76 and name HB )) 2.500 0.800 0.800 peak 1255 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.883 ppm2 1.845 CV 1 ASSI { 21} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 5 and name HB )) 2.500 0.800 0.800 peak 21 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.725 ppm2 1.782 CV 1 ASSI { 963} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 58 and name HB )) 2.500 0.800 0.800 peak 963 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.821 ppm2 1.854 CV 1 ASSI { 1276} (( segid " " and resid 78 and name HA1 )) (( segid " " and resid 78 and name HA2 )) 2.300 0.700 0.700 peak 1276 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 3.634 ppm2 4.277 CV 1 ASSI { 570} (( segid " " and resid 33 and name HB2 )) (( segid " " and resid 33 and name HB3 )) 2.300 0.700 0.700 peak 570 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 3.853 ppm2 4.092 CV 1 ASSI { 1593} (( segid " " and resid 92 and name HG2 )) (( segid " " and resid 92 and name HG3 )) 2.300 0.700 0.700 peak 1593 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.555 ppm2 2.761 CV 1 ASSI { 800} ( segid " " and resid 50 and name HG2%) (( segid " " and resid 50 and name HA )) 2.500 0.800 0.800 peak 800 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.811 ppm2 3.679 CV 1 ASSI { 947} (( segid " " and resid 57 and name HB3 )) (( segid " " and resid 57 and name HA )) 2.500 0.800 0.800 peak 947 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.840 ppm2 4.429 CV 1 ASSI { 866} (( segid " " and resid 53 and name HG )) (( segid " " and resid 53 and name HB3 )) 2.400 0.700 0.700 peak 866 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.651 ppm2 2.481 CV 1 ASSI { 1354} ( segid " " and resid 81 and name HG1%) (( segid " " and resid 81 and name HA )) 2.500 0.800 0.800 peak 1354 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.673 ppm2 3.701 CV 1 ASSI { 1379} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 84 and name HB3 )) 2.300 0.700 0.700 peak 1379 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 2.669 ppm2 3.116 CV 1 ASSI { 604} ( segid " " and resid 37 and name HG2%) (( segid " " and resid 37 and name HA )) 2.500 0.800 0.800 peak 604 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.075 ppm2 3.487 CV 1 ASSI { 1754} (( segid " " and resid 98 and name HB2 )) (( segid " " and resid 98 and name HA )) 2.600 0.800 0.800 peak 1754 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 2.095 ppm2 4.079 CV 1 ASSI { 86} (( segid " " and resid 17 and name HB )) (( segid " " and resid 47 and name HB2 )) 2.500 0.800 0.800 peak 86 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.993 ppm2 2.836 CV 1 ASSI { 309} (( segid " " and resid 16 and name HD3 )) (( segid " " and resid 16 and name HA )) 2.600 2.600 3.400 peak 309 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 3.640 ppm2 4.352 CV 1 ASSI { 401} ( segid " " and resid 19 and name HD1%) (( segid " " and resid 19 and name HA )) 2.500 0.800 0.800 peak 401 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.873 ppm2 5.488 CV 1 ASSI { 1206} ( segid " " and resid 74 and name HD2%) (( segid " " and resid 74 and name HA )) 2.500 0.800 0.800 peak 1206 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.873 ppm2 5.344 CV 1 ASSI { 1081} (( segid " " and resid 67 and name HB3 )) (( segid " " and resid 67 and name HA )) 2.500 0.800 0.800 peak 1081 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 3.229 ppm2 4.278 CV 1 ASSI { 1631} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 93 and name HD3 )) 2.700 2.700 3.300 peak 1631 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.881 ppm2 3.252 CV 1 ASSI { 1460} ( segid " " and resid 87 and name HG2%) (( segid " " and resid 87 and name HA )) 2.500 0.800 0.800 peak 1460 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.818 ppm2 3.369 CV 1 ASSI { 1489} (( segid " " and resid 88 and name HG12)) (( segid " " and resid 88 and name HB )) 2.500 0.800 0.800 peak 1489 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.471 ppm2 2.148 CV 1 ASSI { 692} (( segid " " and resid 44 and name HA1 )) (( segid " " and resid 44 and name HA2 )) 2.300 0.700 0.700 peak 692 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 3.855 ppm2 4.110 CV 1 ASSI { 2128} (( segid " " and resid 112 and name HD3 )) (( segid " " and resid 112 and name HA )) 2.600 2.600 3.400 peak 2128 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 3.800 ppm2 4.440 CV 1 ASSI { 1208} ( segid " " and resid 74 and name HD2%) (( segid " " and resid 74 and name HG )) 2.500 0.800 0.800 peak 1208 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 0.880 ppm2 1.383 CV 1 ASSI { 958} (( segid " " and resid 58 and name HB )) (( segid " " and resid 58 and name HA )) 2.500 0.800 0.800 peak 958 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.857 ppm2 3.401 CV 1 ASSI { 2112} (( segid " " and resid 112 and name HB2 )) (( segid " " and resid 112 and name HD3 )) 2.900 1.100 1.100 peak 2112 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 1.944 ppm2 3.793 CV 1 ASSI { 527} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HB3 )) 2.400 0.700 0.700 peak 527 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 3.412 ppm2 3.977 CV 1 ASSI { 1979} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 106 and name HG3 )) 2.300 0.600 0.600 peak 1979 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.781 ppm2 1.341 CV 1 ASSI { 96} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HB3 )) 2.500 0.800 0.800 peak 96 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.178 ppm2 1.991 CV 1 ASSI { 305} (( segid " " and resid 16 and name HD2 )) (( segid " " and resid 16 and name HA )) 2.700 2.700 3.300 peak 305 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 3.460 ppm2 4.352 CV 1 ASSI { 1457} ( segid " " and resid 87 and name HG1%) (( segid " " and resid 87 and name HB )) 2.500 0.800 0.800 peak 1457 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.783 ppm2 2.125 CV 1 ASSI { 97} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HG3 )) 2.300 0.700 0.700 peak 97 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.178 ppm2 1.494 CV 1 ASSI { 365} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 18 and name HB2 )) 2.400 0.700 0.700 peak 365 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.189 ppm2 1.286 CV 1 ASSI { 1719} ( segid " " and resid 96 and name HD1%) (( segid " " and resid 96 and name HA )) 2.600 0.800 0.800 peak 1719 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.014 ppm2 3.999 CV 1 OR { 1719} ( segid " " and resid 96 and name HD2%) (( segid " " and resid 96 and name HA )) ASSI { 35} (( segid " " and resid 5 and name HG12)) (( segid " " and resid 5 and name HG13)) 2.300 0.600 0.600 peak 35 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.241 ppm2 1.462 CV 1 ASSI { 2027} (( segid " " and resid 108 and name HE3 )) (( segid " " and resid 108 and name HA )) 2.600 0.900 0.900 peak 2027 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 2.989 ppm2 4.357 CV 1 OR { 2027} (( segid " " and resid 108 and name HE2 )) (( segid " " and resid 108 and name HA )) ASSI { 131} ( segid " " and resid 8 and name HD1%) (( segid " " and resid 8 and name HA )) 3.000 1.100 1.100 peak 131 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.217 ppm2 3.394 CV 1 ASSI { 1358} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 81 and name HA )) 2.500 0.800 0.800 peak 1358 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.829 ppm2 3.701 CV 1 ASSI { 1476} (( segid " " and resid 88 and name HB )) (( segid " " and resid 88 and name HA )) 2.500 0.800 0.800 peak 1476 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 2.148 ppm2 3.853 CV 1 ASSI { 89} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HB2 )) 2.500 0.800 0.800 peak 89 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.501 ppm2 1.903 CV 1 ASSI { 1152} ( segid " " and resid 70 and name HG2%) (( segid " " and resid 70 and name HB )) 2.500 0.800 0.800 peak 1152 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 1.007 ppm2 4.378 CV 1 ASSI { 1078} (( segid " " and resid 67 and name HB2 )) (( segid " " and resid 67 and name HA )) 2.500 0.800 0.800 peak 1078 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 2.736 ppm2 4.278 CV 1 ASSI { 1456} ( segid " " and resid 87 and name HG1%) (( segid " " and resid 87 and name HA )) 2.500 0.800 0.800 peak 1456 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.783 ppm2 3.369 CV 1 ASSI { 1931} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 103 and name HA )) 2.400 0.700 0.700 peak 1931 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 1.375 ppm2 4.277 CV 1 ASSI { 1646} (( segid " " and resid 93 and name HG3 )) (( segid " " and resid 93 and name HD2 )) 2.700 0.900 0.900 peak 1646 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 2.001 ppm2 3.183 CV 1 ASSI { 1503} ( segid " " and resid 88 and name HG2%) (( segid " " and resid 88 and name HG12)) 2.900 1.100 1.100 peak 1503 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.965 ppm2 1.471 CV 1 ASSI { 870} ( segid " " and resid 53 and name HD1%) (( segid " " and resid 53 and name HA )) 2.400 0.700 0.700 peak 870 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.865 ppm2 4.140 CV 1 ASSI { 1932} ( segid " " and resid 103 and name HG2%) (( segid " " and resid 103 and name HB )) 2.400 0.700 0.700 peak 1932 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 1.375 ppm2 3.925 CV 1 ASSI { 798} ( segid " " and resid 50 and name HG1%) ( segid " " and resid 50 and name HG2%) 2.500 0.800 0.800 peak 798 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.475 ppm2 0.811 CV 1 ASSI { 600} ( segid " " and resid 37 and name HG1%) (( segid " " and resid 37 and name HA )) 2.700 0.900 0.900 peak 600 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.987 ppm2 3.487 CV 1 ASSI { 1581} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 92 and name HB3 )) 2.300 0.700 0.700 peak 1581 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.207 ppm2 2.370 CV 1 ASSI { 726} (( segid " " and resid 46 and name HB3 )) (( segid " " and resid 46 and name HA )) 2.500 0.800 0.800 peak 726 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 1.801 ppm2 4.237 CV 1 ASSI { 1420} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 86 and name HA )) 2.500 0.800 0.800 peak 1420 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 0.818 ppm2 3.945 CV 1 ASSI { 923} (( segid " " and resid 56 and name HB2 )) (( segid " " and resid 56 and name HD2 )) 2.700 0.900 0.900 peak 923 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.391 ppm2 3.389 CV 1 ASSI { 1441} ( segid " " and resid 86 and name HD1%) (( segid " " and resid 86 and name HG12)) 2.500 0.800 0.800 peak 1441 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.916 ppm2 1.224 CV 1 ASSI { 1647} (( segid " " and resid 93 and name HG3 )) (( segid " " and resid 93 and name HD3 )) 2.500 0.800 0.800 peak 1647 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 2.001 ppm2 3.252 CV 1 ASSI { 2041} (( segid " " and resid 109 and name HB3 )) (( segid " " and resid 109 and name HA )) 2.500 0.800 0.800 peak 2041 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 3.920 ppm2 4.522 CV 1 ASSI { 892} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 54 and name HG2 )) 2.600 0.800 0.800 peak 892 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.829 ppm2 2.440 CV 1 ASSI { 1010} (( segid " " and resid 64 and name HB2 )) (( segid " " and resid 64 and name HA )) 2.700 0.900 0.900 peak 1010 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 1.989 ppm2 4.177 CV 1 ASSI { 1355} ( segid " " and resid 81 and name HG1%) (( segid " " and resid 81 and name HB )) 2.400 0.700 0.700 peak 1355 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 0.673 ppm2 1.544 CV 1 ASSI { 1583} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 92 and name HG3 )) 2.400 0.700 0.700 peak 1583 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 2.194 ppm2 2.761 CV 1 ASSI { 1545} (( segid " " and resid 89 and name HB3 )) (( segid " " and resid 90 and name HB2 )) 2.900 2.900 3.100 peak 1545 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.197 ppm2 2.482 CV 1 ASSI { 1862} (( segid " " and resid 101 and name HB3 )) (( segid " " and resid 101 and name HE3 )) 2.500 0.800 0.800 peak 1862 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.097 ppm2 3.056 CV 1 OR { 1862} (( segid " " and resid 101 and name HB3 )) (( segid " " and resid 101 and name HE2 )) ASSI { 1110} (( segid " " and resid 68 and name HH2 )) (( segid " " and resid 68 and name HZ2 )) 2.500 0.800 0.800 peak 1110 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 7.256 ppm2 7.527 CV 1 ASSI { 1442} ( segid " " and resid 86 and name HD1%) (( segid " " and resid 86 and name HB )) 2.700 0.900 0.900 peak 1442 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.908 ppm2 1.632 CV 1 ASSI { 1812} ( segid " " and resid 100 and name HD1%) (( segid " " and resid 100 and name HA )) 2.400 0.700 0.700 peak 1812 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 0.780 ppm2 3.708 CV 1 ASSI { 2141} (( segid " " and resid 113 and name HB2 )) (( segid " " and resid 113 and name HB3 )) 2.300 0.700 0.700 peak 2141 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 2.607 ppm2 2.736 CV 1 ASSI { 1201} (( segid " " and resid 74 and name HG )) (( segid " " and resid 74 and name HA )) 2.700 2.700 3.300 peak 1201 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.384 ppm2 5.344 CV 1 ASSI { 132} ( segid " " and resid 8 and name HD1%) (( segid " " and resid 8 and name HB )) 2.500 0.800 0.800 peak 132 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.210 ppm2 1.457 CV 1 ASSI { 516} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 27 and name HA )) 2.600 0.900 0.900 peak 516 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 0.847 ppm2 4.607 CV 1 OR { 516} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 27 and name HA )) ASSI { 1790} ( segid " " and resid 99 and name HD2%) (( segid " " and resid 99 and name HA )) 2.600 0.900 0.900 peak 1790 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 0.955 ppm2 4.311 CV 1 ASSI { 1095} (( segid " " and resid 68 and name HB3 )) (( segid " " and resid 68 and name HA )) 2.500 0.800 0.800 peak 1095 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 2.962 ppm2 4.877 CV 1 ASSI { 1269} (( segid " " and resid 77 and name HB2 )) (( segid " " and resid 77 and name HB3 )) 2.300 0.700 0.700 peak 1269 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 2.326 ppm2 3.494 CV 1 ASSI { 432} (( segid " " and resid 21 and name HB3 )) (( segid " " and resid 21 and name HA )) 2.400 0.700 0.700 peak 432 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 2.200 ppm2 5.059 CV 1 ASSI { 231} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 12 and name HB )) 2.400 0.700 0.700 peak 231 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 0.820 ppm2 1.440 CV 1 ASSI { 299} (( segid " " and resid 16 and name HB2 )) (( segid " " and resid 16 and name HD2 )) 2.500 0.800 0.800 peak 299 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.531 ppm2 3.460 CV 1 ASSI { 1070} ( segid " " and resid 66 and name HB% ) (( segid " " and resid 66 and name HA )) 2.500 0.800 0.800 peak 1070 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 1.860 ppm2 4.264 CV 1 ASSI { 1045} (( segid " " and resid 64 and name HE3 )) (( segid " " and resid 64 and name HA )) 2.000 2.000 4.000 peak 1045 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 3.034 ppm2 4.177 CV 1 OR { 1045} (( segid " " and resid 64 and name HE2 )) (( segid " " and resid 64 and name HA )) ASSI { 415} (( segid " " and resid 20 and name HB3 )) (( segid " " and resid 20 and name HA )) 2.400 0.700 0.700 peak 415 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 3.227 ppm2 5.147 CV 1 ASSI { 1639} (( segid " " and resid 93 and name HG2 )) (( segid " " and resid 93 and name HD3 )) 2.500 0.800 0.800 peak 1639 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.775 ppm2 3.252 CV 1 ASSI { 1958} (( segid " " and resid 106 and name HD2 )) (( segid " " and resid 106 and name HA )) 3.000 3.000 3.000 peak 1958 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.630 ppm2 3.955 CV 1 ASSI { 82} (( segid " " and resid 7 and name HB3 )) (( segid " " and resid 7 and name HA )) 2.500 0.800 0.800 peak 82 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.991 ppm2 3.896 CV 1 ASSI { 1148} (( segid " " and resid 70 and name HB )) (( segid " " and resid 70 and name HA )) 2.400 0.700 0.700 peak 1148 spectrum 2 weight 0.10000E+01 volume 0.33610E-02 ppm1 4.378 ppm2 4.556 CV 1 ASSI { 1397} (( segid " " and resid 85 and name HB2 )) (( segid " " and resid 85 and name HB3 )) 2.400 0.700 0.700 peak 1397 spectrum 2 weight 0.10000E+01 volume 0.33610E-02 ppm1 2.630 ppm2 2.731 CV 1 ASSI { 768} ( segid " " and resid 48 and name HB% ) (( segid " " and resid 48 and name HA )) 2.500 0.800 0.800 peak 768 spectrum 2 weight 0.10000E+01 volume 0.33610E-02 ppm1 1.284 ppm2 4.826 CV 1 ASSI { 359} (( segid " " and resid 18 and name HG )) (( segid " " and resid 18 and name HB2 )) 2.600 0.900 0.900 peak 359 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.864 ppm2 1.282 CV 1 ASSI { 1318} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 80 and name HA )) 3.000 1.100 1.100 peak 1318 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.356 ppm2 2.902 CV 1 ASSI { 1133} (( segid " " and resid 69 and name HG3 )) (( segid " " and resid 69 and name HB3 )) 2.500 0.800 0.800 peak 1133 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.708 ppm2 2.413 CV 1 OR { 1133} (( segid " " and resid 69 and name HG2 )) (( segid " " and resid 69 and name HB3 )) ASSI { 39} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 5 and name HB )) 2.500 0.800 0.800 peak 39 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.795 ppm2 1.782 CV 1 ASSI { 322} (( segid " " and resid 17 and name HB )) (( segid " " and resid 17 and name HA )) 2.500 0.800 0.800 peak 322 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.961 ppm2 4.621 CV 1 ASSI { 820} (( segid " " and resid 52 and name HB )) (( segid " " and resid 52 and name HA )) 2.500 0.800 0.800 peak 820 spectrum 2 weight 0.10000E+01 volume 0.33751E-02 ppm1 1.510 ppm2 3.908 CV 1 ASSI { 52} (( segid " " and resid 6 and name HB2 )) (( segid " " and resid 6 and name HA )) 2.700 0.900 0.900 peak 52 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.129 ppm2 3.980 CV 1 ASSI { 1831} ( segid " " and resid 100 and name HG2%) (( segid " " and resid 100 and name HB )) 2.400 0.700 0.700 peak 1831 spectrum 2 weight 0.10000E+01 volume 0.33751E-02 ppm1 0.965 ppm2 2.153 CV 1 ASSI { 1312} (( segid " " and resid 80 and name HG )) (( segid " " and resid 80 and name HA )) 2.600 0.800 0.800 peak 1312 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.230 ppm2 2.903 CV 1 ASSI { 1079} (( segid " " and resid 67 and name HB2 )) (( segid " " and resid 67 and name HB3 )) 2.200 0.600 0.600 peak 1079 spectrum 2 weight 0.10000E+01 volume 0.33610E-02 ppm1 2.736 ppm2 3.229 CV 1 ASSI { 1905} (( segid " " and resid 102 and name HB2 )) (( segid " " and resid 102 and name HG3 )) 2.500 0.800 0.800 peak 1905 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.070 ppm2 2.519 CV 1 ASSI { 237} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 12 and name HB )) 2.700 0.900 0.900 peak 237 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.162 ppm2 1.440 CV 1 ASSI { 1160} (( segid " " and resid 71 and name HB2 )) (( segid " " and resid 71 and name HA )) 2.600 0.800 0.800 peak 1160 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.714 ppm2 4.599 CV 1 ASSI { 781} ( segid " " and resid 49 and name HE% ) ( segid " " and resid 49 and name HD% ) 2.500 0.800 0.800 peak 781 spectrum 2 weight 0.10000E+01 volume 0.33751E-02 ppm1 6.791 ppm2 6.910 CV 1 ASSI { 386} (( segid " " and resid 19 and name HB3 )) (( segid " " and resid 19 and name HA )) 2.700 0.900 0.900 peak 386 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.156 ppm2 5.489 CV 1 ASSI { 644} ( segid " " and resid 39 and name HB% ) (( segid " " and resid 39 and name HA )) 2.500 0.800 0.800 peak 644 spectrum 2 weight 0.10000E+01 volume 0.33751E-02 ppm1 0.873 ppm2 3.273 CV 1 ASSI { 1333} ( segid " " and resid 80 and name HD1%) (( segid " " and resid 80 and name HB3 )) 3.000 1.100 1.100 peak 1333 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 -0.218 ppm2 1.024 CV 1 ASSI { 1092} (( segid " " and resid 68 and name HB2 )) (( segid " " and resid 68 and name HA )) 2.600 0.900 0.900 peak 1092 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.841 ppm2 4.875 CV 1 ASSI { 1864} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 101 and name HA )) 2.600 0.900 0.900 peak 1864 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.583 ppm2 4.038 CV 1 ASSI { 360} (( segid " " and resid 18 and name HG )) (( segid " " and resid 18 and name HB3 )) 2.400 0.700 0.700 peak 360 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.855 ppm2 1.880 CV 1 ASSI { 90} (( segid " " and resid 7 and name HG3 )) (( segid " " and resid 7 and name HB3 )) 2.600 0.900 0.900 peak 90 spectrum 2 weight 0.10000E+01 volume 0.29691E-02 ppm1 1.494 ppm2 1.991 CV 1 ASSI { 1356} ( segid " " and resid 81 and name HG1%) ( segid " " and resid 81 and name HG2%) 2.500 0.800 0.800 peak 1356 spectrum 2 weight 0.10000E+01 volume 0.33751E-02 ppm1 0.673 ppm2 0.829 CV 1 ASSI { 1163} (( segid " " and resid 71 and name HB3 )) (( segid " " and resid 71 and name HA )) 2.300 0.700 0.700 peak 1163 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.835 ppm2 4.599 CV 1 ASSI { 436} (( segid " " and resid 72 and name HB3 )) (( segid " " and resid 21 and name HA )) 2.400 0.700 0.700 peak 436 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 2.655 ppm2 5.062 CV 1 ASSI { 1151} ( segid " " and resid 70 and name HG2%) (( segid " " and resid 70 and name HA )) 2.500 0.800 0.800 peak 1151 spectrum 2 weight 0.10000E+01 volume 0.33751E-02 ppm1 1.007 ppm2 4.556 CV 1 ASSI { 1732} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 113 and name HB3 )) 2.800 0.900 0.900 peak 1732 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.949 ppm2 2.750 CV 1 ASSI { 876} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 53 and name HA )) 2.800 1.000 1.000 peak 876 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.086 ppm2 4.140 CV 1 ASSI { 792} (( segid " " and resid 50 and name HB )) (( segid " " and resid 50 and name HA )) 2.600 0.800 0.800 peak 792 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.693 ppm2 3.668 CV 1 ASSI { 1588} (( segid " " and resid 92 and name HB3 )) (( segid " " and resid 92 and name HG3 )) 2.800 0.900 0.900 peak 1588 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.368 ppm2 2.763 CV 1 ASSI { 559} (( segid " " and resid 32 and name HB3 )) (( segid " " and resid 32 and name HA )) 2.500 0.800 0.800 peak 559 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 3.483 ppm2 4.880 CV 1 ASSI { 304} (( segid " " and resid 16 and name HG3 )) (( segid " " and resid 16 and name HD3 )) 2.500 0.800 0.800 peak 304 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.229 ppm2 3.644 CV 1 OR { 304} (( segid " " and resid 16 and name HG2 )) (( segid " " and resid 16 and name HD3 )) ASSI { 248} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 12 and name HA )) 3.000 1.100 1.100 peak 248 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 -0.310 ppm2 3.509 CV 1 ASSI { 1764} (( segid " " and resid 98 and name HG2 )) (( segid " " and resid 98 and name HA )) 2.500 0.800 0.800 peak 1764 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.414 ppm2 4.079 CV 1 ASSI { 1439} ( segid " " and resid 86 and name HD1%) (( segid " " and resid 86 and name HG13)) 2.500 0.800 0.800 peak 1439 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.909 ppm2 2.081 CV 1 ASSI { 1915} (( segid " " and resid 102 and name HG2 )) (( segid " " and resid 102 and name HG3 )) 2.400 0.700 0.700 peak 1915 spectrum 2 weight 0.10000E+01 volume 0.33891E-02 ppm1 2.359 ppm2 2.519 CV 1 ASSI { 192} (( segid " " and resid 10 and name HG3 )) (( segid " " and resid 10 and name HA )) 2.700 0.900 0.900 peak 192 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.665 ppm2 3.996 CV 1 ASSI { 1324} (( segid " " and resid 80 and name HB3 )) (( segid " " and resid 80 and name HA )) 2.700 0.900 0.900 peak 1324 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.031 ppm2 2.902 CV 1 ASSI { 1622} (( segid " " and resid 93 and name HB2 )) (( segid " " and resid 93 and name HD2 )) 2.800 1.000 1.000 peak 1622 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.846 ppm2 3.183 CV 1 ASSI { 358} (( segid " " and resid 18 and name HG )) (( segid " " and resid 18 and name HA )) 2.600 0.800 0.800 peak 358 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.864 ppm2 4.987 CV 1 ASSI { 626} (( segid " " and resid 38 and name HB3 )) (( segid " " and resid 38 and name HG3 )) 2.500 0.800 0.800 peak 626 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 2.077 ppm2 2.459 CV 1 ASSI { 732} (( segid " " and resid 46 and name HG2 )) (( segid " " and resid 46 and name HA )) 2.600 0.900 0.900 peak 732 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.582 ppm2 4.237 CV 1 ASSI { 1038} (( segid " " and resid 64 and name HD2 )) (( segid " " and resid 64 and name HA )) 2.900 1.000 1.000 peak 1038 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.782 ppm2 4.175 CV 1 OR { 1038} (( segid " " and resid 64 and name HD3 )) (( segid " " and resid 64 and name HA )) ASSI { 872} ( segid " " and resid 53 and name HD1%) (( segid " " and resid 53 and name HB3 )) 2.600 0.800 0.800 peak 872 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.865 ppm2 2.472 CV 1 ASSI { 289} (( segid " " and resid 15 and name HB3 )) (( segid " " and resid 15 and name HA )) 2.500 0.800 0.800 peak 289 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.902 ppm2 5.189 CV 1 ASSI { 910} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 55 and name HA )) 2.600 0.800 0.800 peak 910 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.312 ppm2 5.372 CV 1 ASSI { 1971} (( segid " " and resid 106 and name HG3 )) (( segid " " and resid 106 and name HD2 )) 2.400 0.700 0.700 peak 1971 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.341 ppm2 1.630 CV 1 ASSI { 1871} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 101 and name HA )) 2.500 0.800 0.800 peak 1871 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.677 ppm2 4.038 CV 1 ASSI { 159} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HG3 )) 2.300 0.700 0.700 peak 159 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 2.217 ppm2 2.347 CV 1 ASSI { 1174} (( segid " " and resid 73 and name HB2 )) (( segid " " and resid 73 and name HA )) 2.600 0.800 0.800 peak 1174 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.135 ppm2 4.749 CV 1 ASSI { 1178} (( segid " " and resid 73 and name HB3 )) (( segid " " and resid 73 and name HA )) 2.400 0.700 0.700 peak 1178 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.209 ppm2 4.749 CV 1 ASSI { 1526} (( segid " " and resid 89 and name HG2 )) (( segid " " and resid 89 and name HA )) 2.700 0.900 0.900 peak 1526 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.290 ppm2 4.124 CV 1 ASSI { 242} (( segid " " and resid 12 and name HG13)) (( segid " " and resid 12 and name HA )) 2.700 0.900 0.900 peak 242 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.567 ppm2 3.508 CV 1 ASSI { 412} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HA )) 2.500 0.800 0.800 peak 412 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.935 ppm2 5.147 CV 1 ASSI { 195} (( segid " " and resid 10 and name HG3 )) (( segid " " and resid 10 and name HD2 )) 2.500 0.800 0.800 peak 195 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.657 ppm2 3.124 CV 1 OR { 195} (( segid " " and resid 10 and name HG3 )) (( segid " " and resid 10 and name HD3 )) ASSI { 1350} (( segid " " and resid 81 and name HB )) (( segid " " and resid 81 and name HA )) 2.600 0.800 0.800 peak 1350 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.539 ppm2 3.699 CV 1 ASSI { 1552} (( segid " " and resid 90 and name HB3 )) (( segid " " and resid 90 and name HA )) 2.400 0.700 0.700 peak 1552 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.880 ppm2 3.977 CV 1 ASSI { 1618} (( segid " " and resid 93 and name HB2 )) (( segid " " and resid 93 and name HA )) 2.700 0.900 0.900 peak 1618 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.831 ppm2 4.483 CV 1 ASSI { 161} (( segid " " and resid 9 and name HG3 )) (( segid " " and resid 9 and name HA )) 2.600 0.900 0.900 peak 161 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.338 ppm2 3.561 CV 1 ASSI { 428} (( segid " " and resid 21 and name HB2 )) (( segid " " and resid 21 and name HA )) 2.500 0.800 0.800 peak 428 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.068 ppm2 5.062 CV 1 ASSI { 1483} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 88 and name HB )) 2.900 1.000 1.000 peak 1483 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.719 ppm2 2.132 CV 1 ASSI { 352} (( segid " " and resid 18 and name HB3 )) (( segid " " and resid 18 and name HA )) 2.600 0.800 0.800 peak 352 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.887 ppm2 4.986 CV 1 ASSI { 1977} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 106 and name HD2 )) 2.400 0.700 0.700 peak 1977 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.781 ppm2 1.630 CV 1 ASSI { 1630} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 93 and name HD2 )) 2.600 2.600 3.400 peak 1630 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.881 ppm2 3.183 CV 1 ASSI { 557} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HB3 )) 2.300 0.700 0.700 peak 557 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 3.306 ppm2 3.487 CV 1 ASSI { 238} (( segid " " and resid 12 and name HG12)) ( segid " " and resid 12 and name HG2%) 2.500 0.800 0.800 peak 238 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.154 ppm2 0.822 CV 1 ASSI { 1516} (( segid " " and resid 89 and name HB2 )) (( segid " " and resid 89 and name HA )) 2.500 0.800 0.800 peak 1516 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.093 ppm2 4.124 CV 1 ASSI { 1485} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 88 and name HG13)) 2.500 0.800 0.800 peak 1485 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 0.717 ppm2 1.687 CV 1 ASSI { 738} (( segid " " and resid 46 and name HD3 )) (( segid " " and resid 46 and name HA )) 2.600 0.800 0.800 peak 738 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 3.198 ppm2 4.238 CV 1 OR { 738} (( segid " " and resid 46 and name HD2 )) (( segid " " and resid 46 and name HA )) ASSI { 835} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 52 and name HA )) 2.700 2.700 3.300 peak 835 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.222 ppm2 3.903 CV 1 ASSI { 33} (( segid " " and resid 5 and name HG12)) (( segid " " and resid 5 and name HB )) 2.600 0.800 0.800 peak 33 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.241 ppm2 1.782 CV 1 ASSI { 1426} (( segid " " and resid 86 and name HG12)) (( segid " " and resid 86 and name HA )) 2.600 0.800 0.800 peak 1426 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.230 ppm2 3.941 CV 1 ASSI { 986} (( segid " " and resid 93 and name HG2 )) (( segid " " and resid 89 and name HG2 )) 2.400 0.700 0.700 peak 986 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.778 ppm2 2.305 CV 1 ASSI { 1730} (( segid " " and resid 97 and name HB2 )) (( segid " " and resid 97 and name HA )) 2.500 0.800 0.800 peak 1730 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.953 ppm2 3.839 CV 1 ASSI { 1314} (( segid " " and resid 80 and name HG )) (( segid " " and resid 80 and name HB3 )) 2.500 0.800 0.800 peak 1314 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.238 ppm2 1.023 CV 1 ASSI { 1229} (( segid " " and resid 75 and name HE3 )) (( segid " " and resid 75 and name HZ2 )) 2.600 2.600 3.400 peak 1229 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 7.029 ppm2 7.401 CV 1 ASSI { 670} ( segid " " and resid 41 and name HB% ) (( segid " " and resid 41 and name HA )) 2.500 0.800 0.800 peak 670 spectrum 2 weight 0.10000E+01 volume 0.33751E-02 ppm1 1.550 ppm2 4.202 CV 1 ASSI { 1705} (( segid " " and resid 95 and name HG3 )) (( segid " " and resid 95 and name HA )) 2.700 0.900 0.900 peak 1705 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.311 ppm2 4.183 CV 1 ASSI { 1634} (( segid " " and resid 93 and name HG2 )) (( segid " " and resid 93 and name HA )) 2.600 0.900 0.900 peak 1634 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.775 ppm2 4.483 CV 1 ASSI { 762} ( segid " " and resid 47 and name HE% ) ( segid " " and resid 47 and name HD% ) 2.500 0.800 0.800 peak 762 spectrum 2 weight 0.10000E+01 volume 0.34172E-02 ppm1 7.083 ppm2 7.276 CV 1 ASSI { 1531} (( segid " " and resid 89 and name HG3 )) (( segid " " and resid 89 and name HA )) 2.500 0.800 0.800 peak 1531 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.422 ppm2 4.124 CV 1 ASSI { 1422} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 86 and name HG12)) 2.700 0.900 0.900 peak 1422 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.819 ppm2 1.236 CV 1 ASSI { 1250} (( segid " " and resid 76 and name HB )) (( segid " " and resid 76 and name HA )) 2.500 0.800 0.800 peak 1250 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.845 ppm2 5.243 CV 1 ASSI { 1938} ( segid " " and resid 104 and name HB% ) (( segid " " and resid 104 and name HA )) 2.500 0.800 0.800 peak 1938 spectrum 2 weight 0.10000E+01 volume 0.34172E-02 ppm1 1.472 ppm2 4.196 CV 1 ASSI { 1382} (( segid " " and resid 84 and name HB3 )) (( segid " " and resid 84 and name HA )) 2.500 0.800 0.800 peak 1382 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 3.116 ppm2 3.704 CV 1 ASSI { 556} (( segid " " and resid 32 and name HB2 )) (( segid " " and resid 32 and name HA )) 2.600 0.800 0.800 peak 556 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 3.317 ppm2 4.880 CV 1 ASSI { 1495} (( segid " " and resid 88 and name HG13)) (( segid " " and resid 88 and name HB )) 2.500 0.800 0.800 peak 1495 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.677 ppm2 2.150 CV 1 ASSI { 1296} (( segid " " and resid 79 and name HG3 )) (( segid " " and resid 79 and name HA )) 2.700 0.900 0.900 peak 1296 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.254 ppm2 4.800 CV 1 ASSI { 452} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 24 and name HA )) 2.500 0.800 0.800 peak 452 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 3.698 ppm2 4.842 CV 1 ASSI { 80} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HE3 )) 2.600 0.900 0.900 peak 80 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.900 ppm2 2.858 CV 1 OR { 80} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HE2 )) ASSI { 1058} (( segid " " and resid 65 and name HB2 )) (( segid " " and resid 65 and name HA )) 2.500 0.800 0.800 peak 1058 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 3.043 ppm2 4.202 CV 1 ASSI { 1769} (( segid " " and resid 98 and name HG3 )) (( segid " " and resid 98 and name HA )) 2.800 1.000 1.000 peak 1769 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.464 ppm2 4.079 CV 1 ASSI { 413} (( segid " " and resid 20 and name HB2 )) (( segid " " and resid 20 and name HB3 )) 2.300 0.600 0.600 peak 413 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.935 ppm2 3.227 CV 1 ASSI { 366} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 18 and name HB3 )) 2.800 1.000 1.000 peak 366 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.189 ppm2 1.883 CV 1 ASSI { 1700} (( segid " " and resid 95 and name HG2 )) (( segid " " and resid 95 and name HA )) 2.500 0.800 0.800 peak 1700 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.265 ppm2 4.183 CV 1 ASSI { 23} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 5 and name HG12)) 2.400 0.700 0.700 peak 23 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.721 ppm2 1.249 CV 1 ASSI { 42} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 5 and name HG12)) 2.500 0.800 0.800 peak 42 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.795 ppm2 1.241 CV 1 ASSI { 151} (( segid " " and resid 9 and name HB3 )) (( segid " " and resid 9 and name HA )) 2.500 0.800 0.800 peak 151 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 2.129 ppm2 3.558 CV 1 ASSI { 236} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 12 and name HA )) 2.400 0.700 0.700 peak 236 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.162 ppm2 3.509 CV 1 ASSI { 1562} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 91 and name HA )) 2.400 0.700 0.700 peak 1562 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 3.054 ppm2 4.624 CV 1 ASSI { 1125} (( segid " " and resid 69 and name HB3 )) (( segid " " and resid 69 and name HD3 )) 2.700 0.900 0.900 peak 1125 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.428 ppm2 3.183 CV 1 OR { 1125} (( segid " " and resid 69 and name HB3 )) (( segid " " and resid 69 and name HD2 )) ASSI { 1595} (( segid " " and resid 92 and name HG3 )) (( segid " " and resid 92 and name HA )) 2.700 0.900 0.900 peak 1595 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.761 ppm2 3.918 CV 1 ASSI { 913} (( segid " " and resid 55 and name HB3 )) (( segid " " and resid 55 and name HA )) 2.400 0.700 0.700 peak 913 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.519 ppm2 5.372 CV 1 ASSI { 116} (( segid " " and resid 8 and name HB )) (( segid " " and resid 8 and name HA )) 2.500 0.800 0.800 peak 116 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.489 ppm2 3.394 CV 1 ASSI { 890} (( segid " " and resid 54 and name HB2 )) (( segid " " and resid 54 and name HA )) 2.500 0.800 0.800 peak 890 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.823 ppm2 4.585 CV 1 ASSI { 26} (( segid " " and resid 5 and name HG13)) (( segid " " and resid 5 and name HA )) 2.400 0.700 0.700 peak 26 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.480 ppm2 3.479 CV 1 ASSI { 1565} (( segid " " and resid 91 and name HB3 )) (( segid " " and resid 91 and name HA )) 2.700 0.900 0.900 peak 1565 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 3.352 ppm2 4.624 CV 1 ASSI { 251} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 12 and name HG12)) 2.500 0.800 0.800 peak 251 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 -0.310 ppm2 0.162 CV 1 ASSI { 1917} (( segid " " and resid 102 and name HG3 )) (( segid " " and resid 102 and name HA )) 2.500 0.800 0.800 peak 1917 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 2.519 ppm2 4.085 CV 1 ASSI { 1494} (( segid " " and resid 88 and name HG13)) (( segid " " and resid 88 and name HA )) 2.900 1.000 1.000 peak 1494 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.691 ppm2 3.856 CV 1 ASSI { 1225} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HA )) 2.400 0.700 0.700 peak 1225 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 3.190 ppm2 5.073 CV 1 ASSI { 2084} (( segid " " and resid 111 and name HB2 )) (( segid " " and resid 111 and name HA )) 2.600 0.800 0.800 peak 2084 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.888 ppm2 4.612 CV 1 ASSI { 1132} (( segid " " and resid 59 and name HB2 )) (( segid " " and resid 59 and name HB3 )) 2.300 0.700 0.700 peak 1132 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.706 ppm2 2.056 CV 1 ASSI { 258} ( segid " " and resid 13 and name HB% ) (( segid " " and resid 13 and name HA )) 2.500 0.800 0.800 peak 258 spectrum 2 weight 0.10000E+01 volume 0.34312E-02 ppm1 1.452 ppm2 4.133 CV 1 ASSI { 512} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 27 and name HA )) 2.600 0.800 0.800 peak 512 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.523 ppm2 4.607 CV 1 ASSI { 898} (( segid " " and resid 54 and name HG2 )) (( segid " " and resid 54 and name HA )) 2.500 0.800 0.800 peak 898 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 2.441 ppm2 4.581 CV 1 ASSI { 146} (( segid " " and resid 9 and name HB2 )) (( segid " " and resid 9 and name HA )) 2.600 0.900 0.900 peak 146 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.842 ppm2 3.561 CV 1 ASSI { 455} (( segid " " and resid 24 and name HB3 )) (( segid " " and resid 24 and name HA )) 2.500 0.800 0.800 peak 455 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 3.757 ppm2 4.842 CV 1 ASSI { 397} ( segid " " and resid 19 and name HD2%) (( segid " " and resid 19 and name HB3 )) 2.500 0.800 0.800 peak 397 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.047 ppm2 2.163 CV 1 ASSI { 1364} (( segid " " and resid 82 and name HA1 )) (( segid " " and resid 82 and name HA2 )) 2.200 0.600 0.600 peak 1364 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 2.216 ppm2 3.866 CV 1 ASSI { 1359} ( segid " " and resid 81 and name HG2%) (( segid " " and resid 81 and name HB )) 2.500 0.800 0.800 peak 1359 spectrum 2 weight 0.10000E+01 volume 0.33052E-02 ppm1 0.834 ppm2 1.551 CV 1 ASSI { 1824} (( segid " " and resid 100 and name HG13)) (( segid " " and resid 100 and name HA )) 2.800 1.000 1.000 peak 1824 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.600 ppm2 3.704 CV 1 ASSI { 1320} ( segid " " and resid 80 and name HD2%) (( segid " " and resid 80 and name HB3 )) 2.400 0.700 0.700 peak 1320 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.356 ppm2 1.031 CV 1 ASSI { 1912} (( segid " " and resid 102 and name HG2 )) (( segid " " and resid 102 and name HA )) 2.700 0.900 0.900 peak 1912 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 2.359 ppm2 4.085 CV 1 ASSI { 1819} (( segid " " and resid 100 and name HG12)) (( segid " " and resid 100 and name HB )) 2.500 0.800 0.800 peak 1819 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.420 ppm2 2.156 CV 1 ASSI { 224} (( segid " " and resid 12 and name HB )) (( segid " " and resid 12 and name HA )) 2.500 0.800 0.800 peak 224 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.440 ppm2 3.509 CV 1 ASSI { 687} (( segid " " and resid 43 and name HB3 )) (( segid " " and resid 43 and name HA )) 2.500 0.800 0.800 peak 687 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 3.559 ppm2 4.456 CV 1 ASSI { 1850} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 101 and name HA )) 2.400 0.700 0.700 peak 1850 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.933 ppm2 4.039 CV 1 ASSI { 911} (( segid " " and resid 55 and name HB2 )) (( segid " " and resid 55 and name HB3 )) 2.300 0.700 0.700 peak 911 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.313 ppm2 2.527 CV 1 ASSI { 1626} (( segid " " and resid 93 and name HB3 )) (( segid " " and resid 93 and name HA )) 2.500 0.800 0.800 peak 1626 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.881 ppm2 4.483 CV 1 ASSI { 252} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 12 and name HG13)) 2.500 0.800 0.800 peak 252 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 -0.317 ppm2 1.563 CV 1 ASSI { 268} (( segid " " and resid 14 and name HB2 )) (( segid " " and resid 14 and name HA )) 2.500 0.800 0.800 peak 268 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.885 ppm2 4.138 CV 1 OR { 268} (( segid " " and resid 14 and name HB3 )) (( segid " " and resid 14 and name HA )) ASSI { 508} (( segid " " and resid 27 and name HB2 )) (( segid " " and resid 27 and name HA )) 2.500 0.800 0.800 peak 508 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.335 ppm2 4.607 CV 1 ASSI { 1378} (( segid " " and resid 84 and name HB2 )) (( segid " " and resid 84 and name HA )) 2.500 0.800 0.800 peak 1378 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.669 ppm2 3.704 CV 1 ASSI { 14} (( segid " " and resid 5 and name HB )) (( segid " " and resid 5 and name HA )) 2.500 0.800 0.800 peak 14 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.775 ppm2 3.480 CV 1 ASSI { 1642} (( segid " " and resid 93 and name HG3 )) (( segid " " and resid 93 and name HA )) 2.900 1.000 1.000 peak 1642 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.001 ppm2 4.483 CV 1 ASSI { 962} ( segid " " and resid 58 and name HG2%) (( segid " " and resid 58 and name HA )) 2.500 0.800 0.800 peak 962 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.819 ppm2 3.401 CV 1 ASSI { 676} ( segid " " and resid 42 and name HB% ) (( segid " " and resid 42 and name HA )) 2.500 0.800 0.800 peak 676 spectrum 2 weight 0.10000E+01 volume 0.34452E-02 ppm1 1.662 ppm2 4.291 CV 1 ASSI { 1548} (( segid " " and resid 90 and name HB2 )) (( segid " " and resid 90 and name HA )) 2.600 0.800 0.800 peak 1548 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.459 ppm2 3.977 CV 1 ASSI { 879} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 53 and name HG )) 2.500 0.800 0.800 peak 879 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.086 ppm2 1.663 CV 1 ASSI { 1833} ( segid " " and resid 100 and name HG2%) (( segid " " and resid 100 and name HG12)) 2.900 1.000 1.000 peak 1833 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.960 ppm2 1.440 CV 1 ASSI { 286} (( segid " " and resid 15 and name HB2 )) (( segid " " and resid 15 and name HA )) 2.600 0.900 0.900 peak 286 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.909 ppm2 5.189 CV 1 ASSI { 1452} (( segid " " and resid 87 and name HB )) (( segid " " and resid 87 and name HA )) 2.500 0.800 0.800 peak 1452 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.125 ppm2 3.369 CV 1 ASSI { 1970} (( segid " " and resid 106 and name HG3 )) (( segid " " and resid 106 and name HA )) 2.700 0.900 0.900 peak 1970 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.341 ppm2 3.955 CV 1 ASSI { 1102} (( segid " " and resid 68 and name HZ3 )) (( segid " " and resid 68 and name HE3 )) 2.400 0.700 0.700 peak 1102 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 7.070 ppm2 7.668 CV 1 ASSI { 327} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 17 and name HB )) 2.400 0.700 0.700 peak 327 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.969 ppm2 1.977 CV 1 ASSI { 776} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HA )) 2.400 0.700 0.700 peak 776 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.803 ppm2 5.834 CV 1 ASSI { 1994} (( segid " " and resid 107 and name HB2 )) (( segid " " and resid 107 and name HA )) 2.600 0.900 0.900 peak 1994 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.652 ppm2 4.639 CV 1 ASSI { 1585} (( segid " " and resid 92 and name HB3 )) (( segid " " and resid 92 and name HA )) 2.500 0.800 0.800 peak 1585 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.364 ppm2 3.918 CV 1 ASSI { 1944} ( segid " " and resid 105 and name HB% ) (( segid " " and resid 105 and name HA )) 2.500 0.800 0.800 peak 1944 spectrum 2 weight 0.10000E+01 volume 0.34452E-02 ppm1 1.500 ppm2 4.119 CV 1 ASSI { 1999} ( segid " " and resid 107 and name HE% ) ( segid " " and resid 107 and name HD% ) 2.500 0.800 0.800 peak 1999 spectrum 2 weight 0.10000E+01 volume 0.34452E-02 ppm1 6.789 ppm2 7.320 CV 1 ASSI { 526} (( segid " " and resid 29 and name HB2 )) (( segid " " and resid 29 and name HA )) 2.500 0.800 0.800 peak 526 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 3.412 ppm2 4.687 CV 1 ASSI { 1756} (( segid " " and resid 98 and name HB2 )) (( segid " " and resid 98 and name HG2 )) 2.500 0.800 0.800 peak 1756 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.095 ppm2 2.414 CV 1 ASSI { 538} (( segid " " and resid 30 and name HB2 )) (( segid " " and resid 30 and name HA )) 2.500 0.800 0.800 peak 538 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.878 ppm2 4.792 CV 1 ASSI { 801} ( segid " " and resid 50 and name HG2%) (( segid " " and resid 50 and name HB )) 2.500 0.800 0.800 peak 801 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.811 ppm2 1.695 CV 1 ASSI { 1121} (( segid " " and resid 69 and name HB3 )) (( segid " " and resid 69 and name HA )) 2.500 0.800 0.800 peak 1121 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.405 ppm2 4.270 CV 1 ASSI { 779} (( segid " " and resid 49 and name HB3 )) (( segid " " and resid 49 and name HA )) 2.500 0.800 0.800 peak 779 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 3.060 ppm2 5.834 CV 1 ASSI { 1061} (( segid " " and resid 65 and name HB3 )) (( segid " " and resid 65 and name HA )) 2.700 0.900 0.900 peak 1061 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.159 ppm2 4.205 CV 1 ASSI { 633} (( segid " " and resid 38 and name HG3 )) (( segid " " and resid 38 and name HA )) 2.900 1.000 1.000 peak 633 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.450 ppm2 3.955 CV 1 ASSI { 331} (( segid " " and resid 17 and name HG13)) (( segid " " and resid 17 and name HB )) 2.400 0.800 0.800 peak 331 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.134 ppm2 1.977 CV 1 ASSI { 1292} (( segid " " and resid 79 and name HG2 )) (( segid " " and resid 79 and name HA )) 2.500 0.800 0.800 peak 1292 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.188 ppm2 4.800 CV 1 ASSI { 1907} (( segid " " and resid 102 and name HB3 )) (( segid " " and resid 102 and name HA )) 2.700 0.900 0.900 peak 1907 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 2.239 ppm2 4.085 CV 1 ASSI { 878} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 53 and name HB3 )) 2.900 1.100 1.100 peak 878 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.086 ppm2 2.472 CV 1 ASSI { 233} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 12 and name HG13)) 2.900 1.000 1.000 peak 233 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.820 ppm2 1.562 CV 1 ASSI { 1825} (( segid " " and resid 100 and name HG13)) (( segid " " and resid 100 and name HB )) 2.500 0.800 0.800 peak 1825 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.617 ppm2 2.154 CV 1 ASSI { 156} (( segid " " and resid 9 and name HG2 )) (( segid " " and resid 9 and name HA )) 2.500 0.800 0.800 peak 156 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 2.206 ppm2 3.561 CV 1 ASSI { 1438} ( segid " " and resid 86 and name HD1%) (( segid " " and resid 86 and name HA )) 2.500 0.800 0.800 peak 1438 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.904 ppm2 3.945 CV 1 ASSI { 702} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 45 and name HA )) 2.500 0.800 0.800 peak 702 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.470 ppm2 4.919 CV 1 ASSI { 121} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 8 and name HA )) 2.500 0.800 0.800 peak 121 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.272 ppm2 3.394 CV 1 ASSI { 1563} (( segid " " and resid 91 and name HB2 )) (( segid " " and resid 91 and name HB3 )) 2.300 0.600 0.600 peak 1563 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.049 ppm2 3.355 CV 1 ASSI { 249} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 12 and name HB )) 2.500 0.800 0.800 peak 249 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 -0.316 ppm2 1.441 CV 1 ASSI { 1928} (( segid " " and resid 103 and name HB )) (( segid " " and resid 103 and name HA )) 2.500 0.800 0.800 peak 1928 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.919 ppm2 4.276 CV 1 ASSI { 777} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 49 and name HB3 )) 2.300 0.700 0.700 peak 777 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 2.803 ppm2 3.060 CV 1 ASSI { 1063} ( segid " " and resid 65 and name HE% ) ( segid " " and resid 65 and name HD% ) 2.400 0.700 0.700 peak 1063 spectrum 2 weight 0.10000E+01 volume 0.34592E-02 ppm1 6.660 ppm2 6.968 CV 1 ASSI { 853} (( segid " " and resid 53 and name HB2 )) (( segid " " and resid 53 and name HB3 )) 2.200 0.600 0.600 peak 853 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.512 ppm2 2.472 CV 1 ASSI { 894} (( segid " " and resid 54 and name HB3 )) (( segid " " and resid 54 and name HA )) 2.600 0.900 0.900 peak 894 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 2.265 ppm2 4.583 CV 1 ASSI { 20} ( segid " " and resid 5 and name HD1%) (( segid " " and resid 5 and name HA )) 2.800 1.000 1.000 peak 20 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.791 ppm2 3.480 CV 1 ASSI { 1759} (( segid " " and resid 98 and name HB3 )) (( segid " " and resid 98 and name HA )) 2.500 0.800 0.800 peak 1759 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 2.153 ppm2 4.079 CV 1 ASSI { 1813} ( segid " " and resid 100 and name HD1%) (( segid " " and resid 100 and name HB )) 2.800 1.000 1.000 peak 1813 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.781 ppm2 2.172 CV 1 ASSI { 488} (( segid " " and resid 26 and name HG3 )) (( segid " " and resid 26 and name HA )) 2.700 2.700 3.300 peak 488 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 1.421 ppm2 4.115 CV 1 ASSI { 988} (( segid " " and resid 61 and name HB3 )) (( segid " " and resid 61 and name HA )) 2.500 0.800 0.800 peak 988 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.991 ppm2 4.551 CV 1 ASSI { 992} (( segid " " and resid 63 and name HB3 )) (( segid " " and resid 63 and name HA )) 2.400 0.700 0.700 peak 992 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.302 ppm2 4.549 CV 1 ASSI { 2025} (( segid " " and resid 108 and name HD3 )) (( segid " " and resid 108 and name HE3 )) 2.500 0.800 0.800 peak 2025 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 1.725 ppm2 2.989 CV 1 OR { 2025} (( segid " " and resid 108 and name HD2 )) (( segid " " and resid 108 and name HE2 )) OR { 2025} (( segid " " and resid 108 and name HD2 )) (( segid " " and resid 108 and name HE3 )) OR { 2025} (( segid " " and resid 108 and name HD3 )) (( segid " " and resid 108 and name HE2 )) ASSI { 1818} (( segid " " and resid 100 and name HG12)) (( segid " " and resid 100 and name HA )) 2.500 0.800 0.800 peak 1818 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.420 ppm2 3.704 CV 1 ASSI { 1567} ( segid " " and resid 91 and name HE% ) ( segid " " and resid 91 and name HD% ) 2.500 0.800 0.800 peak 1567 spectrum 2 weight 0.10000E+01 volume 0.34733E-02 ppm1 6.752 ppm2 6.910 CV 1 ASSI { 618} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 38 and name HA )) 2.700 0.900 0.900 peak 618 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.010 ppm2 3.955 CV 1 ASSI { 825} ( segid " " and resid 52 and name HG2%) (( segid " " and resid 52 and name HA )) 2.400 0.700 0.700 peak 825 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.678 ppm2 3.905 CV 1 ASSI { 1964} (( segid " " and resid 106 and name HD3 )) (( segid " " and resid 106 and name HA )) 2.600 2.600 3.400 peak 1964 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.695 ppm2 3.955 CV 1 ASSI { 470} (( segid " " and resid 26 and name HG2 )) (( segid " " and resid 26 and name HA )) 2.800 1.000 1.000 peak 470 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.349 ppm2 4.114 CV 1 ASSI { 1271} (( segid " " and resid 77 and name HB3 )) (( segid " " and resid 77 and name HA )) 2.700 0.900 0.900 peak 1271 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 3.493 ppm2 4.505 CV 1 ASSI { 873} ( segid " " and resid 53 and name HD1%) (( segid " " and resid 53 and name HG )) 2.400 0.700 0.700 peak 873 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.866 ppm2 1.656 CV 1 ASSI { 967} ( segid " " and resid 58 and name HD1%) (( segid " " and resid 58 and name HB )) 2.500 0.800 0.800 peak 967 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.937 ppm2 1.854 CV 1 ASSI { 1590} (( segid " " and resid 92 and name HG2 )) (( segid " " and resid 92 and name HA )) 2.500 0.800 0.800 peak 1590 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.555 ppm2 3.918 CV 1 ASSI { 1830} ( segid " " and resid 100 and name HG2%) (( segid " " and resid 100 and name HA )) 2.500 0.800 0.800 peak 1830 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.966 ppm2 3.711 CV 1 ASSI { 838} ( segid " " and resid 52 and name HD1%) (( segid " " and resid 52 and name HG12)) 2.300 0.600 0.600 peak 838 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 0.225 ppm2 0.925 CV 1 ASSI { 929} (( segid " " and resid 56 and name HD2 )) (( segid " " and resid 56 and name HA )) 2.700 0.900 0.900 peak 929 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 3.380 ppm2 4.300 CV 1 ASSI { 756} (( segid " " and resid 47 and name HB2 )) (( segid " " and resid 47 and name HA )) 2.500 0.800 0.800 peak 756 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.826 ppm2 4.986 CV 1 ASSI { 239} (( segid " " and resid 12 and name HG12)) (( segid " " and resid 12 and name HG13)) 2.300 0.600 0.600 peak 239 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.156 ppm2 1.565 CV 1 ASSI { 808} (( segid " " and resid 51 and name HB3 )) (( segid " " and resid 51 and name HA )) 2.500 0.800 0.800 peak 808 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.902 ppm2 5.513 CV 1 OR { 808} (( segid " " and resid 51 and name HB2 )) (( segid " " and resid 51 and name HA )) ASSI { 76} (( segid " " and resid 7 and name HB2 )) (( segid " " and resid 7 and name HA )) 2.600 0.900 0.900 peak 76 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.900 ppm2 3.896 CV 1 ASSI { 326} ( segid " " and resid 17 and name HG2%) (( segid " " and resid 17 and name HA )) 2.500 0.800 0.800 peak 326 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.964 ppm2 4.619 CV 1 ASSI { 1116} (( segid " " and resid 69 and name HB2 )) (( segid " " and resid 69 and name HA )) 2.700 0.900 0.900 peak 1116 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.054 ppm2 4.268 CV 1 ASSI { 1866} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 101 and name HB3 )) 2.400 0.700 0.700 peak 1866 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.583 ppm2 2.111 CV 1 ASSI { 1720} ( segid " " and resid 96 and name HD1%) (( segid " " and resid 96 and name HB2 )) 2.500 0.800 0.800 peak 1720 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.014 ppm2 2.311 CV 1 OR { 1720} ( segid " " and resid 96 and name HD2%) (( segid " " and resid 96 and name HB2 )) ASSI { 684} (( segid " " and resid 43 and name HB2 )) (( segid " " and resid 43 and name HA )) 2.500 0.800 0.800 peak 684 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.814 ppm2 4.456 CV 1 ASSI { 1399} (( segid " " and resid 85 and name HB3 )) (( segid " " and resid 85 and name HA )) 2.500 0.800 0.800 peak 1399 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 2.731 ppm2 4.308 CV 1 ASSI { 1482} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 88 and name HA )) 2.400 0.700 0.700 peak 1482 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.717 ppm2 3.853 CV 1 ASSI { 1161} (( segid " " and resid 71 and name HB2 )) (( segid " " and resid 71 and name HB3 )) 2.100 0.600 0.600 peak 1161 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 2.714 ppm2 2.835 CV 1 ASSI { 2930} ( segid " " and resid 50 and name HG2%) ( segid " " and resid 20 and name HE% ) 2.500 0.800 0.800 peak 2930 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.817 ppm2 6.326 CV 1 ASSI { 3400} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 96 and name HA )) 2.700 2.700 3.300 peak 3400 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 0.554 ppm2 3.998 CV 1 ASSI { 2578} ( segid " " and resid 62 and name HD2%) ( segid " " and resid 71 and name HD% ) 2.800 2.800 3.200 peak 2578 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 0.745 ppm2 7.292 CV 1 ASSI { 3070} (( segid " " and resid 72 and name HD3 )) (( segid " " and resid 71 and name HA )) 2.600 2.600 3.400 peak 3070 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.105 ppm2 4.609 CV 1 ASSI { 3045} ( segid " " and resid 17 and name HD1%) (( segid " " and resid 47 and name HA )) 3.100 3.100 2.900 peak 3045 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 1.738 ppm2 4.985 CV 1 ASSI { 3188} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 74 and name HG )) 2.700 0.900 0.900 peak 3188 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.327 ppm2 1.396 CV 1 ASSI { 2825} (( segid " " and resid 37 and name HA )) ( segid " " and resid 47 and name HD% ) 2.800 2.800 3.200 peak 2825 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 3.487 ppm2 7.288 CV 1 ASSI { 3162} ( segid " " and resid 40 and name HD2%) (( segid " " and resid 100 and name HB )) 2.800 2.800 3.200 peak 3162 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.530 ppm2 2.162 CV 1 ASSI { 2279} ( segid " " and resid 48 and name HB% ) (( segid " " and resid 49 and name HA )) 2.700 2.700 3.300 peak 2279 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.283 ppm2 5.834 CV 1 ASSI { 3023} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 47 and name HA )) 2.900 2.900 3.100 peak 3023 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.328 ppm2 4.985 CV 1 ASSI { 3128} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 65 and name HB3 )) 2.700 0.900 0.900 peak 3128 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.747 ppm2 3.167 CV 1 ASSI { 2545} (( segid " " and resid 106 and name HG2 )) ( segid " " and resid 107 and name HE% ) 2.900 2.900 3.100 peak 2545 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.788 ppm2 6.787 CV 1 ASSI { 2939} ( segid " " and resid 66 and name HB% ) ( segid " " and resid 65 and name HE% ) 2.700 0.900 0.900 peak 2939 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.854 ppm2 6.660 CV 1 ASSI { 3151} (( segid " " and resid 101 and name HG2 )) (( segid " " and resid 113 and name HB2 )) 2.900 1.000 1.000 peak 3151 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.604 ppm2 2.609 CV 1 ASSI { 3301} ( segid " " and resid 114 and name HB% ) (( segid " " and resid 101 and name HE2 )) 2.500 2.500 3.500 peak 3301 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.415 ppm2 3.032 CV 1 OR { 3301} ( segid " " and resid 114 and name HB% ) (( segid " " and resid 101 and name HE3 )) ASSI { 2886} ( segid " " and resid 53 and name HD1%) ( segid " " and resid 71 and name HD% ) 2.600 0.900 0.900 peak 2886 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.866 ppm2 7.276 CV 1 ASSI { 2410} (( segid " " and resid 101 and name HE2 )) (( segid " " and resid 101 and name HA )) 2.900 2.900 3.100 peak 2410 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 3.056 ppm2 4.039 CV 1 OR { 2410} (( segid " " and resid 101 and name HE3 )) (( segid " " and resid 101 and name HA )) ASSI { 2771} ( segid " " and resid 40 and name HD1%) ( segid " " and resid 100 and name HD1%) 2.600 2.600 3.400 peak 2771 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.327 ppm2 0.783 CV 1 ASSI { 2430} (( segid " " and resid 5 and name HG13)) (( segid " " and resid 65 and name HB3 )) 2.900 1.100 1.100 peak 2430 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.479 ppm2 3.180 CV 1 ASSI { 3335} (( segid " " and resid 106 and name HD3 )) (( segid " " and resid 106 and name HE3 )) 2.500 0.800 0.800 peak 3335 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.695 ppm2 2.845 CV 1 OR { 3335} (( segid " " and resid 106 and name HD3 )) (( segid " " and resid 106 and name HE2 )) ASSI { 2724} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 100 and name HA )) 2.500 0.800 0.800 peak 2724 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.879 ppm2 3.705 CV 1 ASSI { 2660} ( segid " " and resid 76 and name HG1%) (( segid " " and resid 99 and name HA )) 2.600 0.900 0.900 peak 2660 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.876 ppm2 4.311 CV 1 ASSI { 2836} ( segid " " and resid 17 and name HG2%) ( segid " " and resid 47 and name HD% ) 3.000 1.100 1.100 peak 2836 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.969 ppm2 7.275 CV 1 ASSI { 3198} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 9 and name HB2 )) 2.700 0.900 0.900 peak 3198 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.743 ppm2 1.857 CV 1 ASSI { 2331} (( segid " " and resid 69 and name HD3 )) (( segid " " and resid 68 and name HA )) 2.500 0.800 0.800 peak 2331 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.179 ppm2 4.875 CV 1 OR { 2331} (( segid " " and resid 69 and name HD2 )) (( segid " " and resid 68 and name HA )) ASSI { 3217} ( segid " " and resid 40 and name HD1%) ( segid " " and resid 74 and name HD2%) 2.500 0.800 0.800 peak 3217 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.326 ppm2 0.880 CV 1 ASSI { 2353} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 78 and name HA2 )) 3.300 3.300 2.700 peak 2353 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 -0.315 ppm2 4.274 CV 1 ASSI { 1962} (( segid " " and resid 106 and name HD2 )) (( segid " " and resid 106 and name HE3 )) 2.500 0.800 0.800 peak 1962 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.630 ppm2 2.845 CV 1 OR { 1962} (( segid " " and resid 106 and name HD2 )) (( segid " " and resid 106 and name HE2 )) ASSI { 703} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 45 and name HG3 )) 2.600 0.800 0.800 peak 703 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 1.470 ppm2 2.095 CV 1 OR { 703} (( segid " " and resid 45 and name HB3 )) (( segid " " and resid 45 and name HG2 )) ASSI { 1015} (( segid " " and resid 64 and name HB2 )) (( segid " " and resid 64 and name HE3 )) 2.500 0.800 0.800 peak 1015 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.990 ppm2 3.038 CV 1 OR { 1015} (( segid " " and resid 64 and name HB2 )) (( segid " " and resid 64 and name HE2 )) ASSI { 1040} (( segid " " and resid 64 and name HD2 )) (( segid " " and resid 64 and name HB3 )) 2.500 0.800 0.800 peak 1040 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 1.783 ppm2 2.035 CV 1 OR { 1040} (( segid " " and resid 64 and name HD3 )) (( segid " " and resid 64 and name HB3 )) ASSI { 1043} (( segid " " and resid 64 and name HD3 )) (( segid " " and resid 64 and name HE2 )) 2.500 0.800 0.800 peak 1043 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 1.782 ppm2 3.038 CV 1 OR { 1043} (( segid " " and resid 64 and name HD2 )) (( segid " " and resid 64 and name HE3 )) OR { 1043} (( segid " " and resid 64 and name HD2 )) (( segid " " and resid 64 and name HE2 )) OR { 1043} (( segid " " and resid 64 and name HD3 )) (( segid " " and resid 64 and name HE3 )) ASSI { 1022} (( segid " " and resid 64 and name HB3 )) (( segid " " and resid 64 and name HE3 )) 2.700 0.900 0.900 peak 1022 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.035 ppm2 3.038 CV 1 OR { 1022} (( segid " " and resid 64 and name HB3 )) (( segid " " and resid 64 and name HE2 )) ASSI { 1546} (( segid " " and resid 90 and name HG3 )) (( segid " " and resid 90 and name HB3 )) 2.500 0.800 0.800 peak 1546 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 2.193 ppm2 2.890 CV 1 OR { 1546} (( segid " " and resid 90 and name HG2 )) (( segid " " and resid 90 and name HB3 )) ASSI { 492} (( segid " " and resid 19 and name HG )) (( segid " " and resid 20 and name HB2 )) 2.700 2.700 3.300 peak 492 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.426 ppm2 2.951 CV 1 ASSI { 1876} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 101 and name HE3 )) 2.700 0.900 0.900 peak 1876 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.674 ppm2 3.056 CV 1 OR { 1876} (( segid " " and resid 101 and name HG3 )) (( segid " " and resid 101 and name HE2 )) ASSI { 1782} (( segid " " and resid 99 and name HB3 )) (( segid " " and resid 99 and name HA )) 2.500 0.800 0.800 peak 1782 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.015 ppm2 4.311 CV 1 OR { 1782} (( segid " " and resid 99 and name HB2 )) (( segid " " and resid 99 and name HA )) ASSI { 928} (( segid " " and resid 56 and name HG2 )) (( segid " " and resid 56 and name HD3 )) 2.500 0.800 0.800 peak 928 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.058 ppm2 3.897 CV 1 OR { 928} (( segid " " and resid 56 and name HG3 )) (( segid " " and resid 56 and name HD3 )) ASSI { 303} (( segid " " and resid 5 and name HG12)) (( segid " " and resid 5 and name HA )) 2.500 2.500 3.500 peak 303 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.235 ppm2 3.460 CV 1 ASSI { 927} (( segid " " and resid 56 and name HG3 )) (( segid " " and resid 56 and name HD2 )) 2.500 0.800 0.800 peak 927 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.054 ppm2 3.391 CV 1 OR { 927} (( segid " " and resid 56 and name HG2 )) (( segid " " and resid 56 and name HD2 )) ASSI { 1980} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 106 and name HE2 )) 2.500 0.800 0.800 peak 1980 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.781 ppm2 2.845 CV 1 OR { 1980} (( segid " " and resid 106 and name HG2 )) (( segid " " and resid 106 and name HE3 )) ASSI { 1972} (( segid " " and resid 26 and name HG2 )) (( segid " " and resid 26 and name HB3 )) 2.400 0.700 0.700 peak 1972 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.346 ppm2 1.735 CV 1 ASSI { 2615} (( segid " " and resid 70 and name HA )) (( segid " " and resid 71 and name HZ )) 2.900 2.900 3.100 peak 2615 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 4.556 ppm2 7.394 CV 1 ASSI { 2316} (( segid " " and resid 21 and name HG3 )) (( segid " " and resid 51 and name HA )) 2.500 2.500 3.500 peak 2316 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 2.586 ppm2 5.516 CV 1 ASSI { 2913} (( segid " " and resid 62 and name HB2 )) ( segid " " and resid 65 and name HD% ) 2.400 0.700 0.700 peak 2913 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.554 ppm2 6.968 CV 1 ASSI { 2285} (( segid " " and resid 69 and name HG3 )) (( segid " " and resid 68 and name HA )) 3.200 1.200 1.200 peak 2285 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.711 ppm2 4.876 CV 1 OR { 2285} (( segid " " and resid 69 and name HG2 )) (( segid " " and resid 68 and name HA )) ASSI { 2719} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 29 and name HB3 )) 2.000 2.000 4.000 peak 2719 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 1.085 ppm2 3.976 CV 1 ASSI { 2426} ( segid " " and resid 53 and name HD2%) (( segid " " and resid 29 and name HB2 )) 2.000 2.000 4.000 peak 2426 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.083 ppm2 3.421 CV 1 ASSI { 2668} (( segid " " and resid 93 and name HG2 )) (( segid " " and resid 91 and name HA )) 2.700 2.700 3.300 peak 2668 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 1.763 ppm2 4.625 CV 1 ASSI { 2989} (( segid " " and resid 75 and name HB3 )) (( segid " " and resid 75 and name HZ2 )) 2.600 2.600 3.400 peak 2989 spectrum 2 weight 0.10000E+01 volume 0.30389E-02 ppm1 3.185 ppm2 7.396 CV 1 ASSI { 3049} (( segid " " and resid 73 and name HG2 )) (( segid " " and resid 72 and name HA )) 2.800 1.000 1.000 peak 3049 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 2.575 ppm2 5.458 CV 1 OR { 3049} (( segid " " and resid 73 and name HG3 )) (( segid " " and resid 72 and name HA )) ASSI { 2736} (( segid " " and resid 111 and name HB2 )) (( segid " " and resid 105 and name HA )) 2.500 0.800 0.800 peak 2736 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 1.911 ppm2 4.120 CV 1 ASSI { 98} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HE2 )) 2.600 0.900 0.900 peak 98 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 1.178 ppm2 2.858 CV 1 OR { 98} (( segid " " and resid 7 and name HG2 )) (( segid " " and resid 7 and name HE3 )) ASSI { 1117} (( segid " " and resid 69 and name HB2 )) (( segid " " and resid 69 and name HB3 )) 2.400 0.700 0.700 peak 1117 spectrum 2 weight 0.10000E+01 volume 0.33192E-02 ppm1 2.056 ppm2 2.404 CV 1 ASSI { 1182} (( segid " " and resid 73 and name HG3 )) (( segid " " and resid 73 and name HA )) 2.500 0.800 0.800 peak 1182 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 2.563 ppm2 4.749 CV 1 OR { 1182} (( segid " " and resid 73 and name HG2 )) (( segid " " and resid 73 and name HA )) ASSI { 1180} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 92 and name HG2 )) 2.700 0.900 0.900 peak 1180 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.209 ppm2 2.563 CV 1 ASSI { 1974} (( segid " " and resid 106 and name HG3 )) (( segid " " and resid 106 and name HE3 )) 2.800 1.000 1.000 peak 1974 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 1.341 ppm2 2.845 CV 1 OR { 1974} (( segid " " and resid 106 and name HG3 )) (( segid " " and resid 106 and name HE2 )) ASSI { 2655} ( segid " " and resid 37 and name HG1%) (( segid " " and resid 29 and name HA )) 2.000 2.000 4.000 peak 2655 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.958 ppm2 4.687 CV 1 ASSI { 2666} (( segid " " and resid 56 and name HG3 )) (( segid " " and resid 55 and name HA )) 3.100 1.200 1.200 peak 2666 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 2.061 ppm2 5.369 CV 1 OR { 2666} (( segid " " and resid 56 and name HG2 )) (( segid " " and resid 55 and name HA )) ASSI { 3191} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 61 and name HB2 )) 2.900 1.100 1.100 peak 3191 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 0.561 ppm2 1.787 CV 1 ASSI { 183} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HD2 )) 2.600 0.800 0.800 peak 183 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 1.846 ppm2 3.133 CV 1 OR { 183} (( segid " " and resid 10 and name HB3 )) (( segid " " and resid 10 and name HD3 )) ASSI { 198} (( segid " " and resid 10 and name HD2 )) (( segid " " and resid 10 and name HA )) 2.600 0.800 0.800 peak 198 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 3.122 ppm2 3.996 CV 1 OR { 198} (( segid " " and resid 10 and name HD3 )) (( segid " " and resid 10 and name HA )) ASSI { 189} (( segid " " and resid 10 and name HG2 )) (( segid " " and resid 10 and name HD3 )) 2.600 0.800 0.800 peak 189 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 1.535 ppm2 3.133 CV 1 OR { 189} (( segid " " and resid 10 and name HG2 )) (( segid " " and resid 10 and name HD2 )) ASSI { 2978} (( segid " " and resid 80 and name HA )) (( segid " " and resid 75 and name HZ2 )) 2.700 2.700 3.300 peak 2978 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 2.898 ppm2 7.394 CV 1 ASSI { 3414} (( segid " " and resid 50 and name HB )) ( segid " " and resid 71 and name HD% ) 2.900 2.900 3.100 peak 3414 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.699 ppm2 7.294 CV 1 ASSI { 2440} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 35 and name HB3 )) 2.800 1.000 1.000 peak 2440 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.717 ppm2 2.654 CV 1 ASSI { 2292} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 62 and name HA )) 2.900 2.900 3.100 peak 2292 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.267 ppm2 4.343 CV 1 ASSI { 2965} (( segid " " and resid 73 and name HB2 )) (( segid " " and resid 75 and name HZ2 )) 2.700 2.700 3.300 peak 2965 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 2.132 ppm2 7.394 CV 1 ASSI { 3404} (( segid " " and resid 28 and name HB3 )) ( segid " " and resid 49 and name HE% ) 2.600 2.600 3.400 peak 3404 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 2.020 ppm2 6.790 CV 1 ASSI { 3395} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HA )) 2.600 0.800 0.800 peak 3395 spectrum 2 weight 0.10000E+01 volume 0.33333E-02 ppm1 2.306 ppm2 3.966 CV 1 ASSI { 2699} (( segid " " and resid 38 and name HB2 )) (( segid " " and resid 35 and name HB3 )) 2.700 2.700 3.300 peak 2699 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 2.021 ppm2 2.655 CV 1 ASSI { 3411} ( segid " " and resid 62 and name HD2%) ( segid " " and resid 71 and name HE% ) 2.600 0.900 0.900 peak 3411 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 0.746 ppm2 7.354 CV 1 ASSI { 2461} (( segid " " and resid 35 and name HB2 )) (( segid " " and resid 35 and name HB3 )) 2.300 0.700 0.700 peak 2461 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 2.308 ppm2 2.654 CV 1 ASSI { 2664} (( segid " " and resid 27 and name HB3 )) (( segid " " and resid 24 and name HA )) 2.700 2.700 3.300 peak 2664 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.510 ppm2 4.842 CV 1 ASSI { 3416} (( segid " " and resid 17 and name HG13)) (( segid " " and resid 47 and name HA )) 2.700 0.900 0.900 peak 3416 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 1.138 ppm2 4.985 CV 1 ASSI { 3413} (( segid " " and resid 74 and name HB2 )) (( segid " " and resid 74 and name HA )) 2.500 0.800 0.800 peak 3413 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.627 ppm2 5.344 CV 1 OR { 3413} (( segid " " and resid 74 and name HB3 )) (( segid " " and resid 74 and name HA )) ASSI { 2737} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 97 and name HA )) 2.500 2.500 3.500 peak 2737 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.902 ppm2 3.834 CV 1 ASSI { 2582} (( segid " " and resid 73 and name HB3 )) (( segid " " and resid 75 and name HZ2 )) 2.700 2.700 3.300 peak 2582 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 2.213 ppm2 7.394 CV 1 ASSI { 3122} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 8 and name HA )) 2.000 2.000 4.000 peak 3122 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.551 ppm2 3.401 CV 1 ASSI { 3233} ( segid " " and resid 8 and name HG2%) ( segid " " and resid 5 and name HG2%) 2.600 0.900 0.900 peak 3233 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.271 ppm2 0.751 CV 1 ASSI { 2799} (( segid " " and resid 35 and name HB2 )) ( segid " " and resid 32 and name HD% ) 2.700 2.700 3.300 peak 2799 spectrum 2 weight 0.10000E+01 volume 0.30670E-02 ppm1 2.315 ppm2 7.635 CV 1 ASSI { 1288} (( segid " " and resid 79 and name HB3 )) (( segid " " and resid 79 and name HA )) 2.500 0.800 0.800 peak 1288 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 1.896 ppm2 4.800 CV 1 OR { 1288} (( segid " " and resid 79 and name HB2 )) (( segid " " and resid 79 and name HA )) ASSI { 578} (( segid " " and resid 35 and name HB3 )) (( segid " " and resid 35 and name HA )) 2.500 0.800 0.800 peak 578 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.654 ppm2 3.965 CV 1 ASSI { 1738} (( segid " " and resid 113 and name HB3 )) (( segid " " and resid 97 and name HA )) 2.500 2.500 3.500 peak 1738 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.751 ppm2 3.834 CV 1 ASSI { 122} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 8 and name HB )) 2.400 0.700 0.700 peak 122 spectrum 2 weight 0.10000E+01 volume 0.32631E-02 ppm1 0.272 ppm2 1.489 CV 1 ASSI { 2904} ( segid " " and resid 8 and name HG2%) (( segid " " and resid 71 and name HZ )) 3.100 3.100 2.900 peak 2904 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 0.269 ppm2 7.397 CV 1 ASSI { 3104} ( segid " " and resid 62 and name HD2%) (( segid " " and resid 62 and name HA )) 2.700 2.700 3.300 peak 3104 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.746 ppm2 4.343 CV 1 ASSI { 3398} ( segid " " and resid 62 and name HD2%) (( segid " " and resid 62 and name HG )) 2.500 0.800 0.800 peak 3398 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.747 ppm2 1.564 CV 1 ASSI { 3383} ( segid " " and resid 62 and name HD2%) ( segid " " and resid 65 and name HD% ) 2.900 1.100 1.100 peak 3383 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 0.747 ppm2 6.969 CV 1 ASSI { 3290} ( segid " " and resid 62 and name HD1%) (( segid " " and resid 62 and name HG )) 2.500 0.800 0.800 peak 3290 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.212 ppm2 1.559 CV 1 ASSI { 2261} ( segid " " and resid 12 and name HD1%) (( segid " " and resid 75 and name HZ2 )) 2.500 0.800 0.800 peak 2261 spectrum 2 weight 0.10000E+01 volume 0.30810E-02 ppm1 -0.310 ppm2 7.394 CV 1 ASSI { 3234} ( segid " " and resid 62 and name HD1%) ( segid " " and resid 62 and name HD2%) 2.500 0.800 0.800 peak 3234 spectrum 2 weight 0.10000E+01 volume 0.32912E-02 ppm1 0.210 ppm2 0.746 CV 1 ASSI { 2899} ( segid " " and resid 62 and name HD1%) (( segid " " and resid 71 and name HZ )) 2.500 0.800 0.800 peak 2899 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.211 ppm2 7.394 CV 1 ASSI { 2681} (( segid " " and resid 24 and name HB2 )) (( segid " " and resid 30 and name HA )) 2.900 2.900 3.100 peak 2681 spectrum 2 weight 0.10000E+01 volume 0.31371E-02 ppm1 3.698 ppm2 4.792 CV 1 ASSI { 2293} ( segid " " and resid 62 and name HD1%) (( segid " " and resid 62 and name HA )) 2.700 0.900 0.900 peak 2293 spectrum 2 weight 0.10000E+01 volume 0.31652E-02 ppm1 0.211 ppm2 4.343 CV 1 ASSI { 3103} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 62 and name HA )) 2.400 0.700 0.700 peak 3103 spectrum 2 weight 0.10000E+01 volume 0.31792E-02 ppm1 0.561 ppm2 4.343 CV 1 ASSI { 3382} ( segid " " and resid 62 and name HD2%) (( segid " " and resid 71 and name HZ )) 2.400 0.700 0.700 peak 3382 spectrum 2 weight 0.10000E+01 volume 0.32210E-02 ppm1 0.746 ppm2 7.397 CV 1 ASSI { 3420} (( segid " " and resid 62 and name HB2 )) (( segid " " and resid 62 and name HB3 )) 2.200 0.600 0.600 peak 3420 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.561 ppm2 1.589 CV 1 ASSI { 2020} (( segid " " and resid 108 and name HG3 )) (( segid " " and resid 108 and name HE2 )) 2.600 0.900 0.900 peak 2020 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 1.530 ppm2 2.990 CV 1 OR { 2020} (( segid " " and resid 108 and name HG2 )) (( segid " " and resid 108 and name HE3 )) OR { 2020} (( segid " " and resid 108 and name HG3 )) (( segid " " and resid 108 and name HE3 )) OR { 2020} (( segid " " and resid 108 and name HG2 )) (( segid " " and resid 108 and name HE2 )) ASSI { 3428} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 75 and name HZ2 )) 2.600 0.900 0.900 peak 3428 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 -0.480 ppm2 7.399 CV 1 ASSI { 3440} (( segid " " and resid 14 and name HA )) (( segid " " and resid 15 and name HA )) 2.600 2.600 3.400 peak 3440 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 4.133 ppm2 5.190 CV 1 ASSI { 3441} ( segid " " and resid 18 and name HD1%) (( segid " " and resid 20 and name HA )) 2.700 2.700 3.300 peak 3441 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.192 ppm2 5.148 CV 1 ASSI { 3442} (( segid " " and resid 80 and name HB2 )) (( segid " " and resid 75 and name HA )) 2.800 2.800 3.200 peak 3442 spectrum 2 weight 0.10000E+01 volume 0.30530E-02 ppm1 -0.481 ppm2 5.073 CV 1 ASSI { 3443} ( segid " " and resid 27 and name HD1%) (( segid " " and resid 30 and name HA )) 2.600 0.800 0.800 peak 3443 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.825 ppm2 4.795 CV 1 OR { 3443} ( segid " " and resid 27 and name HD2%) (( segid " " and resid 30 and name HA )) ASSI { 3446} (( segid " " and resid 49 and name HB2 )) (( segid " " and resid 48 and name HA )) 3.000 3.000 3.000 peak 3446 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 2.785 ppm2 4.843 CV 1 ASSI { 3448} (( segid " " and resid 108 and name HE2 )) (( segid " " and resid 104 and name HA )) 2.500 0.800 0.800 peak 3448 spectrum 2 weight 0.10000E+01 volume 0.31231E-02 ppm1 2.993 ppm2 4.200 CV 1 OR { 3448} (( segid " " and resid 108 and name HE3 )) (( segid " " and resid 104 and name HA )) ASSI { 3449} ( segid " " and resid 105 and name HB% ) (( segid " " and resid 102 and name HA )) 2.500 0.800 0.800 peak 3449 spectrum 2 weight 0.10000E+01 volume 0.33473E-02 ppm1 1.497 ppm2 4.091 CV 1 ASSI { 3453} (( segid " " and resid 17 and name HG12)) (( segid " " and resid 104 and name HA )) 2.600 0.800 0.800 peak 3453 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 1.134 ppm2 4.197 CV 1 OR { 3453} (( segid " " and resid 17 and name HG13)) (( segid " " and resid 104 and name HA )) ASSI { 3454} (( segid " " and resid 17 and name HG12)) (( segid " " and resid 103 and name HA )) 2.800 2.800 3.200 peak 3454 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.135 ppm2 4.277 CV 1 OR { 3454} (( segid " " and resid 17 and name HG13)) (( segid " " and resid 103 and name HA )) ASSI { 3456} ( segid " " and resid 5 and name HG2%) (( segid " " and resid 65 and name HA )) 3.000 3.000 3.000 peak 3456 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 0.734 ppm2 4.203 CV 1 ASSI { 3457} ( segid " " and resid 12 and name HG2%) (( segid " " and resid 13 and name HA )) 2.800 1.000 1.000 peak 3457 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 0.821 ppm2 4.135 CV 1 ASSI { 3458} ( segid " " and resid 88 and name HD1%) (( segid " " and resid 36 and name HA )) 2.400 0.700 0.700 peak 3458 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 0.718 ppm2 3.950 CV 1 ASSI { 3463} (( segid " " and resid 26 and name HG3 )) (( segid " " and resid 24 and name HB3 )) 2.600 0.800 0.800 peak 3463 spectrum 2 weight 0.10000E+01 volume 0.31930E-02 ppm1 1.416 ppm2 3.741 CV 1 ASSI { 3467} (( segid " " and resid 6 and name HB3 )) (( segid " " and resid 6 and name HA )) 2.500 0.800 0.800 peak 3467 spectrum 2 weight 0.10000E+01 volume 0.32070E-02 ppm1 2.211 ppm2 3.984 CV 1 ASSI { 3468} (( segid " " and resid 92 and name HB2 )) (( segid " " and resid 92 and name HA )) 2.700 0.900 0.900 peak 3468 spectrum 2 weight 0.10000E+01 volume 0.32772E-02 ppm1 2.193 ppm2 3.918 CV 1 ASSI { 3473} (( segid " " and resid 91 and name HB3 )) (( segid " " and resid 88 and name HA )) 2.400 0.700 0.700 peak 3473 spectrum 2 weight 0.10000E+01 volume 0.32491E-02 ppm1 3.352 ppm2 3.858 CV 1 ASSI { 3477} ( segid " " and resid 40 and name HD1%) (( segid " " and resid 47 and name HB2 )) 2.500 0.800 0.800 peak 3477 spectrum 2 weight 0.10000E+01 volume 0.31512E-02 ppm1 0.327 ppm2 2.835 CV 1 ASSI { 3479} ( segid " " and resid 88 and name HG2%) (( segid " " and resid 92 and name HG3 )) 2.400 0.700 0.700 peak 3479 spectrum 2 weight 0.10000E+01 volume 0.32351E-02 ppm1 0.967 ppm2 2.767 CV 1 ASSI { 3485} ( segid " " and resid 86 and name HG2%) (( segid " " and resid 90 and name HB2 )) 2.500 0.800 0.800 peak 3485 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 0.821 ppm2 2.463 CV 1 ASSI { 3489} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 101 and name HE2 )) 2.600 0.800 0.800 peak 3489 spectrum 2 weight 0.10000E+01 volume 0.30951E-02 ppm1 1.940 ppm2 3.056 CV 1 OR { 3489} (( segid " " and resid 101 and name HB2 )) (( segid " " and resid 101 and name HE3 )) ASSI { 3490} (( segid " " and resid 62 and name HB3 )) ( segid " " and resid 71 and name HE% ) 2.900 2.900 3.100 peak 3490 spectrum 2 weight 0.10000E+01 volume 0.31091E-02 ppm1 1.585 ppm2 7.351 CV 1 ASSI { 1133} (( segid " " and resid 57 and name HN )) ( segid " " and resid 60 and name HB% ) 4.300 2.300 1.700 peak 1133 spectrum 3 weight 0.10000E+01 volume 0.39822E-03 ppm1 9.005 ppm2 1.580 CV 1 ASSI { 1136} (( segid " " and resid 32 and name HN )) (( segid " " and resid 53 and name HB2 )) 4.600 2.700 1.400 peak 1136 spectrum 3 weight 0.10000E+01 volume 0.40140E-03 ppm1 8.895 ppm2 1.476 CV 1 ASSI { 1200} (( segid " " and resid 105 and name HN )) (( segid " " and resid 101 and name HB2 )) 4.400 2.500 1.600 peak 1200 spectrum 3 weight 0.10000E+01 volume 0.40140E-03 ppm1 7.727 ppm2 1.906 CV 1 ASSI { 78} (( segid " " and resid 14 and name HN )) (( segid " " and resid 14 and name HB2 )) 3.100 1.200 1.200 peak 78 spectrum 3 weight 0.10000E+01 volume 0.40219E-02 ppm1 7.997 ppm2 1.870 CV 1 ASSI { 1137} (( segid " " and resid 82 and name HN )) (( segid " " and resid 75 and name HA )) 4.400 2.400 1.600 peak 1137 spectrum 3 weight 0.10000E+01 volume 0.40257E-03 ppm1 6.359 ppm2 5.043 CV 1 ASSI { 101} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HB )) 2.600 0.800 0.800 peak 101 spectrum 3 weight 0.10000E+01 volume 0.40257E-02 ppm1 7.729 ppm2 1.948 CV 1 ASSI { 1139} (( segid " " and resid 35 and name HE22)) ( segid " " and resid 32 and name HD% ) 4.000 2.000 2.000 peak 1139 spectrum 3 weight 0.10000E+01 volume 0.40339E-03 ppm1 7.041 ppm2 7.603 CV 1 ASSI { 1138} (( segid " " and resid 100 and name HN )) (( segid " " and resid 96 and name HA )) 4.000 2.000 2.000 peak 1138 spectrum 3 weight 0.10000E+01 volume 0.40339E-03 ppm1 9.035 ppm2 3.960 CV 1 ASSI { 742} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HA )) 2.400 0.700 0.700 peak 742 spectrum 3 weight 0.10000E+01 volume 0.40339E-02 ppm1 8.921 ppm2 4.955 CV 1 ASSI { 914} (( segid " " and resid 64 and name HN )) (( segid " " and resid 65 and name HN )) 2.500 0.800 0.800 peak 914 spectrum 3 weight 0.10000E+01 volume 0.40538E-02 ppm1 7.235 ppm2 7.898 CV 1 ASSI { 826} (( segid " " and resid 41 and name HN )) (( segid " " and resid 40 and name HG )) 3.400 1.400 1.400 peak 826 spectrum 3 weight 0.10000E+01 volume 0.40576E-02 ppm1 9.087 ppm2 1.010 CV 1 ASSI { 1143} (( segid " " and resid 84 and name HN )) ( segid " " and resid 36 and name HB% ) 4.300 2.300 1.700 peak 1143 spectrum 3 weight 0.10000E+01 volume 0.40736E-03 ppm1 8.782 ppm2 1.386 CV 1 ASSI { 361} (( segid " " and resid 64 and name HN )) (( segid " " and resid 64 and name HE3 )) 4.600 2.600 1.400 peak 361 spectrum 3 weight 0.10000E+01 volume 0.40815E-03 ppm1 7.235 ppm2 3.011 CV 1 OR { 361} (( segid " " and resid 64 and name HN )) (( segid " " and resid 64 and name HE2 )) ASSI { 1144} (( segid " " and resid 30 and name HN )) (( segid " " and resid 24 and name HN )) 3.800 1.800 1.800 peak 1144 spectrum 3 weight 0.10000E+01 volume 0.40894E-03 ppm1 7.349 ppm2 7.157 CV 1 ASSI { 1146} (( segid " " and resid 14 and name HN )) (( segid " " and resid 15 and name HD21)) 4.300 2.300 1.700 peak 1146 spectrum 3 weight 0.10000E+01 volume 0.40935E-03 ppm1 7.993 ppm2 7.361 CV 1 ASSI { 1148} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HG3 )) 5.100 3.300 0.900 peak 1148 spectrum 3 weight 0.10000E+01 volume 0.41014E-03 ppm1 7.151 ppm2 2.438 CV 1 ASSI { 1149} (( segid " " and resid 103 and name HN )) (( segid " " and resid 106 and name HG2 )) 4.500 2.500 1.500 peak 1149 spectrum 3 weight 0.10000E+01 volume 0.41055E-03 ppm1 8.138 ppm2 0.752 CV 1 ASSI { 1151} (( segid " " and resid 55 and name HN )) (( segid " " and resid 52 and name HB )) 4.300 2.300 1.700 peak 1151 spectrum 3 weight 0.10000E+01 volume 0.41093E-03 ppm1 6.985 ppm2 1.499 CV 1 ASSI { 1153} (( segid " " and resid 55 and name HN )) (( segid " " and resid 59 and name HB3 )) 4.500 2.500 1.500 peak 1153 spectrum 3 weight 0.10000E+01 volume 0.41213E-03 ppm1 6.998 ppm2 2.045 CV 1 ASSI { 1155} (( segid " " and resid 84 and name HN )) (( segid " " and resid 68 and name HZ2 )) 4.100 2.100 1.900 peak 1155 spectrum 3 weight 0.10000E+01 volume 0.41292E-03 ppm1 8.790 ppm2 7.505 CV 1 ASSI { 1154} (( segid " " and resid 97 and name HE22)) ( segid " " and resid 42 and name HB% ) 3.000 3.000 3.000 peak 1154 spectrum 3 weight 0.10000E+01 volume 0.41292E-03 ppm1 7.166 ppm2 1.610 CV 1 ASSI { 314} (( segid " " and resid 54 and name HE22)) (( segid " " and resid 54 and name HB2 )) 6.000 5.100 0.000 peak 314 spectrum 3 weight 0.10000E+01 volume 0.41333E-03 ppm1 7.740 ppm2 1.799 CV 1 ASSI { 1083} (( segid " " and resid 105 and name HN )) (( segid " " and resid 104 and name HN )) 2.600 0.800 0.800 peak 1083 spectrum 3 weight 0.10000E+01 volume 0.41412E-02 ppm1 7.739 ppm2 8.589 CV 1 ASSI { 944} (( segid " " and resid 74 and name HN )) (( segid " " and resid 73 and name HN )) 4.200 2.200 1.800 peak 944 spectrum 3 weight 0.10000E+01 volume 0.41453E-03 ppm1 8.430 ppm2 9.042 CV 1 ASSI { 1161} (( segid " " and resid 100 and name HN )) (( segid " " and resid 101 and name HA )) 4.600 2.600 1.400 peak 1161 spectrum 3 weight 0.10000E+01 volume 0.41610E-03 ppm1 9.035 ppm2 4.028 CV 1 ASSI { 287} (( segid " " and resid 51 and name HN )) (( segid " " and resid 51 and name HB3 )) 2.600 0.900 0.900 peak 287 spectrum 3 weight 0.10000E+01 volume 0.41689E-02 ppm1 8.895 ppm2 2.869 CV 1 OR { 287} (( segid " " and resid 51 and name HN )) (( segid " " and resid 51 and name HB2 )) ASSI { 891} (( segid " " and resid 57 and name HN )) (( segid " " and resid 58 and name HN )) 2.500 0.800 0.800 peak 891 spectrum 3 weight 0.10000E+01 volume 0.41689E-02 ppm1 9.004 ppm2 7.732 CV 1 ASSI { 1011} (( segid " " and resid 89 and name HN )) (( segid " " and resid 88 and name HB )) 2.500 0.800 0.800 peak 1011 spectrum 3 weight 0.10000E+01 volume 0.41689E-02 ppm1 8.016 ppm2 2.148 CV 1 ASSI { 1277} (( segid " " and resid 76 and name HN )) (( segid " " and resid 18 and name HN )) 3.900 1.900 1.900 peak 1277 spectrum 3 weight 0.10000E+01 volume 0.54936E-03 ppm1 9.074 ppm2 9.324 CV 1 ASSI { 1163} (( segid " " and resid 50 and name HN )) (( segid " " and resid 20 and name HB2 )) 4.600 2.700 1.400 peak 1163 spectrum 3 weight 0.10000E+01 volume 0.41850E-03 ppm1 8.146 ppm2 2.899 CV 1 ASSI { 1103} (( segid " " and resid 109 and name HN )) (( segid " " and resid 111 and name HB2 )) 3.100 3.100 2.900 peak 1103 spectrum 3 weight 0.10000E+01 volume 0.41850E-02 ppm1 8.439 ppm2 1.894 CV 1 ASSI { 417} (( segid " " and resid 74 and name HN )) (( segid " " and resid 74 and name HG )) 4.800 2.900 1.200 peak 417 spectrum 3 weight 0.10000E+01 volume 0.42008E-03 ppm1 8.431 ppm2 1.361 CV 1 ASSI { 1166} (( segid " " and resid 66 and name HN )) ( segid " " and resid 62 and name HD1%) 4.000 2.000 2.000 peak 1166 spectrum 3 weight 0.10000E+01 volume 0.42087E-03 ppm1 9.091 ppm2 0.199 CV 1 ASSI { 1167} (( segid " " and resid 41 and name HN )) (( segid " " and resid 39 and name HA )) 4.200 2.200 1.800 peak 1167 spectrum 3 weight 0.10000E+01 volume 0.42128E-03 ppm1 9.088 ppm2 3.241 CV 1 ASSI { 1169} (( segid " " and resid 30 and name HN )) (( segid " " and resid 23 and name HA2 )) 2.900 2.900 3.100 peak 1169 spectrum 3 weight 0.10000E+01 volume 0.42286E-03 ppm1 7.346 ppm2 4.381 CV 1 ASSI { 148} (( segid " " and resid 27 and name HN )) (( segid " " and resid 27 and name HB2 )) 2.700 0.900 0.900 peak 148 spectrum 3 weight 0.10000E+01 volume 0.42367E-02 ppm1 7.259 ppm2 1.300 CV 1 ASSI { 1173} (( segid " " and resid 91 and name HN )) (( segid " " and resid 89 and name HA )) 4.000 2.000 2.000 peak 1173 spectrum 3 weight 0.10000E+01 volume 0.42525E-03 ppm1 8.745 ppm2 4.105 CV 1 ASSI { 926} (( segid " " and resid 67 and name HN )) (( segid " " and resid 67 and name HA )) 2.200 0.600 0.600 peak 926 spectrum 3 weight 0.10000E+01 volume 0.13506E-01 ppm1 7.648 ppm2 4.249 CV 1 ASSI { 1178} (( segid " " and resid 17 and name HN )) (( segid " " and resid 48 and name HN )) 4.000 2.000 2.000 peak 1178 spectrum 3 weight 0.10000E+01 volume 0.42964E-03 ppm1 7.732 ppm2 8.277 CV 1 ASSI { 494} (( segid " " and resid 89 and name HN )) (( segid " " and resid 89 and name HB2 )) 2.600 0.800 0.800 peak 494 spectrum 3 weight 0.10000E+01 volume 0.42964E-02 ppm1 8.016 ppm2 2.090 CV 1 ASSI { 622} (( segid " " and resid 104 and name HN )) (( segid " " and resid 104 and name HA )) 2.600 0.800 0.800 peak 622 spectrum 3 weight 0.10000E+01 volume 0.43002E-02 ppm1 8.602 ppm2 4.186 CV 1 ASSI { 38} (( segid " " and resid 9 and name HE21)) (( segid " " and resid 9 and name HB2 )) 4.100 2.100 1.900 peak 38 spectrum 3 weight 0.10000E+01 volume 0.43162E-03 ppm1 6.760 ppm2 1.837 CV 1 ASSI { 1180} (( segid " " and resid 103 and name HN )) (( segid " " and resid 102 and name HG2 )) 4.200 2.200 1.800 peak 1180 spectrum 3 weight 0.10000E+01 volume 0.43162E-03 ppm1 8.138 ppm2 2.330 CV 1 ASSI { 1182} (( segid " " and resid 12 and name HN )) (( segid " " and resid 8 and name HA )) 4.100 2.100 1.900 peak 1182 spectrum 3 weight 0.10000E+01 volume 0.43440E-03 ppm1 8.018 ppm2 3.361 CV 1 ASSI { 1183} (( segid " " and resid 92 and name HN )) ( segid " " and resid 88 and name HG2%) 4.300 2.300 1.700 peak 1183 spectrum 3 weight 0.10000E+01 volume 0.43481E-03 ppm1 8.722 ppm2 0.932 CV 1 ASSI { 1184} (( segid " " and resid 58 and name HN )) ( segid " " and resid 52 and name HG2%) 4.700 2.700 1.300 peak 1184 spectrum 3 weight 0.10000E+01 volume 0.43718E-03 ppm1 7.732 ppm2 0.662 CV 1 ASSI { 1185} (( segid " " and resid 93 and name HN )) (( segid " " and resid 94 and name HA1 )) 4.600 2.700 1.400 peak 1185 spectrum 3 weight 0.10000E+01 volume 0.43759E-03 ppm1 7.492 ppm2 3.681 CV 1 ASSI { 964} (( segid " " and resid 78 and name HN )) (( segid " " and resid 77 and name HB2 )) 4.200 2.200 1.800 peak 964 spectrum 3 weight 0.10000E+01 volume 0.43838E-03 ppm1 9.068 ppm2 2.307 CV 1 ASSI { 1187} (( segid " " and resid 104 and name HN )) (( segid " " and resid 106 and name HG2 )) 4.600 2.600 1.400 peak 1187 spectrum 3 weight 0.10000E+01 volume 0.43998E-03 ppm1 8.602 ppm2 0.759 CV 1 ASSI { 1188} (( segid " " and resid 39 and name HN )) ( segid " " and resid 36 and name HB% ) 4.400 2.400 1.600 peak 1188 spectrum 3 weight 0.10000E+01 volume 0.44036E-03 ppm1 7.150 ppm2 1.398 CV 1 ASSI { 37} (( segid " " and resid 9 and name HE22)) (( segid " " and resid 9 and name HA )) 5.100 3.300 0.900 peak 37 spectrum 3 weight 0.10000E+01 volume 0.44118E-03 ppm1 7.120 ppm2 3.529 CV 1 ASSI { 1190} (( segid " " and resid 89 and name HN )) (( segid " " and resid 87 and name HN )) 4.000 2.000 2.000 peak 1190 spectrum 3 weight 0.10000E+01 volume 0.44156E-03 ppm1 8.016 ppm2 7.777 CV 1 ASSI { 116} (( segid " " and resid 19 and name HN )) (( segid " " and resid 19 and name HG )) 4.200 2.200 1.800 peak 116 spectrum 3 weight 0.10000E+01 volume 0.44235E-03 ppm1 8.921 ppm2 1.372 CV 1 ASSI { 1192} (( segid " " and resid 92 and name HN )) ( segid " " and resid 39 and name HB% ) 2.900 2.900 3.100 peak 1192 spectrum 3 weight 0.10000E+01 volume 0.44317E-03 ppm1 8.722 ppm2 0.814 CV 1 ASSI { 68} (( segid " " and resid 12 and name HN )) (( segid " " and resid 12 and name HB )) 2.500 0.800 0.800 peak 68 spectrum 3 weight 0.10000E+01 volume 0.44674E-02 ppm1 8.018 ppm2 1.412 CV 1 ASSI { 1251} (( segid " " and resid 23 and name HN )) (( segid " " and resid 29 and name HN )) 4.300 2.300 1.700 peak 1251 spectrum 3 weight 0.10000E+01 volume 0.44714E-03 ppm1 8.876 ppm2 8.678 CV 1 ASSI { 1915} (( segid " " and resid 9 and name HN )) ( segid " " and resid 12 and name HD1%) 4.200 2.200 1.800 peak 1915 spectrum 3 weight 0.10000E+01 volume 0.44793E-03 ppm1 8.379 ppm2 -0.352 CV 1 ASSI { 1197} (( segid " " and resid 15 and name HD21)) (( segid " " and resid 18 and name HB2 )) 4.000 2.000 2.000 peak 1197 spectrum 3 weight 0.10000E+01 volume 0.44831E-03 ppm1 7.360 ppm2 1.241 CV 1 ASSI { 556} (( segid " " and resid 95 and name HN )) (( segid " " and resid 95 and name HB2 )) 2.400 0.800 0.800 peak 556 spectrum 3 weight 0.10000E+01 volume 0.44872E-02 ppm1 7.891 ppm2 1.983 CV 1 ASSI { 1198} (( segid " " and resid 58 and name HN )) (( segid " " and resid 55 and name HA )) 4.500 2.500 1.500 peak 1198 spectrum 3 weight 0.10000E+01 volume 0.44913E-03 ppm1 7.720 ppm2 5.348 CV 1 ASSI { 482} (( segid " " and resid 87 and name HN )) (( segid " " and resid 87 and name HB )) 2.300 0.700 0.700 peak 482 spectrum 3 weight 0.10000E+01 volume 0.66712E-02 ppm1 7.790 ppm2 2.098 CV 1 ASSI { 934} (( segid " " and resid 70 and name HN )) (( segid " " and resid 69 and name HB2 )) 3.800 1.800 1.800 peak 934 spectrum 3 weight 0.10000E+01 volume 0.45232E-03 ppm1 6.267 ppm2 2.064 CV 1 ASSI { 796} (( segid " " and resid 34 and name HN )) (( segid " " and resid 33 and name HB2 )) 2.800 1.000 1.000 peak 796 spectrum 3 weight 0.10000E+01 volume 0.45431E-02 ppm1 8.415 ppm2 3.872 CV 1 ASSI { 222} (( segid " " and resid 39 and name HN )) (( segid " " and resid 39 and name HA )) 2.600 0.800 0.800 peak 222 spectrum 3 weight 0.10000E+01 volume 0.45431E-02 ppm1 7.151 ppm2 3.246 CV 1 ASSI { 1207} (( segid " " and resid 14 and name HN )) (( segid " " and resid 15 and name HD22)) 4.400 2.400 1.600 peak 1207 spectrum 3 weight 0.10000E+01 volume 0.45510E-03 ppm1 7.993 ppm2 8.671 CV 1 ASSI { 986} (( segid " " and resid 83 and name HN )) (( segid " " and resid 82 and name HA2 )) 2.800 1.000 1.000 peak 986 spectrum 3 weight 0.10000E+01 volume 0.45510E-02 ppm1 6.980 ppm2 3.835 CV 1 ASSI { 1209} (( segid " " and resid 32 and name HN )) (( segid " " and resid 35 and name HE22)) 4.400 2.500 1.600 peak 1209 spectrum 3 weight 0.10000E+01 volume 0.45787E-03 ppm1 8.895 ppm2 7.013 CV 1 ASSI { 751} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HA )) 2.500 0.800 0.800 peak 751 spectrum 3 weight 0.10000E+01 volume 0.46264E-02 ppm1 9.434 ppm2 5.115 CV 1 ASSI { 1919} (( segid " " and resid 29 and name HN )) ( segid " " and resid 37 and name HG2%) 4.100 2.100 1.900 peak 1919 spectrum 3 weight 0.10000E+01 volume 0.46424E-03 ppm1 8.677 ppm2 1.067 CV 1 ASSI { 1214} (( segid " " and resid 26 and name HN )) (( segid " " and resid 24 and name HA )) 4.100 2.100 1.900 peak 1214 spectrum 3 weight 0.10000E+01 volume 0.46462E-03 ppm1 7.491 ppm2 4.834 CV 1 ASSI { 1213} (( segid " " and resid 48 and name HN )) ( segid " " and resid 47 and name HE% ) 4.500 2.500 1.500 peak 1213 spectrum 3 weight 0.10000E+01 volume 0.46462E-03 ppm1 8.288 ppm2 7.058 CV 1 ASSI { 873} (( segid " " and resid 52 and name HN )) (( segid " " and resid 51 and name HA )) 2.400 0.700 0.700 peak 873 spectrum 3 weight 0.10000E+01 volume 0.46582E-02 ppm1 9.696 ppm2 5.489 CV 1 ASSI { 1216} (( segid " " and resid 89 and name HN )) (( segid " " and resid 85 and name HA )) 3.900 1.900 1.900 peak 1216 spectrum 3 weight 0.10000E+01 volume 0.46664E-03 ppm1 8.016 ppm2 4.289 CV 1 ASSI { 757} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HB2 )) 2.100 0.600 0.600 peak 757 spectrum 3 weight 0.10000E+01 volume 0.46781E-02 ppm1 8.541 ppm2 2.057 CV 1 ASSI { 370} (( segid " " and resid 66 and name HN )) ( segid " " and resid 66 and name HB% ) 2.500 0.800 0.800 peak 370 spectrum 3 weight 0.10000E+01 volume 0.46781E-02 ppm1 9.091 ppm2 1.833 CV 1 ASSI { 605} (( segid " " and resid 101 and name HN )) (( segid " " and resid 101 and name HB2 )) 2.500 0.800 0.800 peak 605 spectrum 3 weight 0.10000E+01 volume 0.46781E-02 ppm1 8.197 ppm2 1.915 CV 1 ASSI { 1162} (( segid " " and resid 54 and name HN )) ( segid " " and resid 53 and name HD2%) 4.500 2.600 1.500 peak 1162 spectrum 3 weight 0.10000E+01 volume 0.46822E-03 ppm1 7.015 ppm2 1.054 CV 1 ASSI { 1218} (( segid " " and resid 60 and name HN )) (( segid " " and resid 57 and name HN )) 4.000 2.000 2.000 peak 1218 spectrum 3 weight 0.10000E+01 volume 0.48134E-03 ppm1 7.407 ppm2 8.991 CV 1 ASSI { 1222} (( segid " " and resid 90 and name HN )) (( segid " " and resid 88 and name HN )) 3.900 1.900 1.900 peak 1222 spectrum 3 weight 0.10000E+01 volume 0.47459E-03 ppm1 8.845 ppm2 8.459 CV 1 ASSI { 1892} (( segid " " and resid 12 and name HN )) (( segid " " and resid 9 and name HN )) 4.000 2.000 2.000 peak 1892 spectrum 3 weight 0.10000E+01 volume 0.47497E-03 ppm1 8.003 ppm2 8.375 CV 1 ASSI { 1229} (( segid " " and resid 19 and name HN )) (( segid " " and resid 49 and name HB3 )) 4.800 2.800 1.200 peak 1229 spectrum 3 weight 0.10000E+01 volume 0.48213E-03 ppm1 8.921 ppm2 3.026 CV 1 ASSI { 226} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HB2 )) 2.300 0.700 0.700 peak 226 spectrum 3 weight 0.10000E+01 volume 0.48333E-02 ppm1 7.677 ppm2 0.980 CV 1 ASSI { 311} (( segid " " and resid 54 and name HE21)) (( segid " " and resid 54 and name HA )) 4.500 2.500 1.500 peak 311 spectrum 3 weight 0.10000E+01 volume 0.48453E-03 ppm1 6.804 ppm2 4.558 CV 1 ASSI { 552} (( segid " " and resid 94 and name HN )) (( segid " " and resid 94 and name HA1 )) 2.400 0.700 0.700 peak 552 spectrum 3 weight 0.10000E+01 volume 0.48532E-02 ppm1 7.634 ppm2 3.690 CV 1 ASSI { 604} (( segid " " and resid 101 and name HN )) (( segid " " and resid 101 and name HA )) 2.500 0.800 0.800 peak 604 spectrum 3 weight 0.10000E+01 volume 0.48532E-02 ppm1 8.197 ppm2 4.024 CV 1 ASSI { 908} (( segid " " and resid 61 and name HN )) ( segid " " and resid 60 and name HB% ) 2.700 0.900 0.900 peak 908 spectrum 3 weight 0.10000E+01 volume 0.48693E-02 ppm1 7.787 ppm2 1.575 CV 1 ASSI { 1233} (( segid " " and resid 89 and name HN )) (( segid " " and resid 88 and name HG12)) 4.600 2.600 1.400 peak 1233 spectrum 3 weight 0.10000E+01 volume 0.48731E-03 ppm1 8.016 ppm2 1.445 CV 1 ASSI { 1234} (( segid " " and resid 21 and name HN )) ( segid " " and resid 71 and name HD% ) 4.600 2.700 1.400 peak 1234 spectrum 3 weight 0.10000E+01 volume 0.48850E-03 ppm1 9.435 ppm2 7.263 CV 1 ASSI { 1235} (( segid " " and resid 73 and name HN )) ( segid " " and resid 52 and name HD1%) 4.300 2.300 1.700 peak 1235 spectrum 3 weight 0.10000E+01 volume 0.49128E-03 ppm1 9.052 ppm2 0.195 CV 1 ASSI { 830} (( segid " " and resid 42 and name HN )) ( segid " " and resid 41 and name HB% ) 2.700 0.900 0.900 peak 830 spectrum 3 weight 0.10000E+01 volume 0.49210E-02 ppm1 7.493 ppm2 1.527 CV 1 ASSI { 614} (( segid " " and resid 102 and name HN )) (( segid " " and resid 102 and name HB3 )) 2.500 0.800 0.800 peak 614 spectrum 3 weight 0.10000E+01 volume 0.49210E-02 ppm1 8.533 ppm2 2.216 CV 1 ASSI { 1236} (( segid " " and resid 35 and name HE21)) ( segid " " and resid 32 and name HD% ) 4.500 2.600 1.500 peak 1236 spectrum 3 weight 0.10000E+01 volume 0.49289E-03 ppm1 6.692 ppm2 7.619 CV 1 ASSI { 1237} (( segid " " and resid 83 and name HN )) (( segid " " and resid 68 and name HE1 )) 3.700 1.700 1.700 peak 1237 spectrum 3 weight 0.10000E+01 volume 0.49289E-03 ppm1 6.977 ppm2 9.542 CV 1 ASSI { 1931} (( segid " " and resid 42 and name HN )) (( segid " " and resid 38 and name HE21)) 2.900 2.900 3.100 peak 1931 spectrum 3 weight 0.10000E+01 volume 0.49447E-03 ppm1 7.489 ppm2 6.725 CV 1 ASSI { 1239} (( segid " " and resid 58 and name HN )) (( segid " " and resid 59 and name HB3 )) 4.300 2.300 1.700 peak 1239 spectrum 3 weight 0.10000E+01 volume 0.49926E-03 ppm1 7.732 ppm2 2.029 CV 1 ASSI { 1241} (( segid " " and resid 14 and name HN )) (( segid " " and resid 12 and name HG13)) 4.500 2.500 1.500 peak 1241 spectrum 3 weight 0.10000E+01 volume 0.50005E-03 ppm1 7.997 ppm2 1.516 CV 1 ASSI { 1240} (( segid " " and resid 98 and name HN )) (( segid " " and resid 99 and name HA )) 4.400 2.500 1.600 peak 1240 spectrum 3 weight 0.10000E+01 volume 0.50005E-03 ppm1 6.792 ppm2 4.279 CV 1 ASSI { 1242} (( segid " " and resid 71 and name HN )) (( segid " " and resid 72 and name HA )) 4.700 2.700 1.300 peak 1242 spectrum 3 weight 0.10000E+01 volume 0.50324E-03 ppm1 8.684 ppm2 5.431 CV 1 ASSI { 77} (( segid " " and resid 14 and name HN )) (( segid " " and resid 14 and name HA )) 2.600 0.800 0.800 peak 77 spectrum 3 weight 0.10000E+01 volume 0.50440E-02 ppm1 7.997 ppm2 4.119 CV 1 ASSI { 194} (( segid " " and resid 37 and name HN )) (( segid " " and resid 37 and name HB )) 2.500 0.800 0.800 peak 194 spectrum 3 weight 0.10000E+01 volume 0.50440E-02 ppm1 8.154 ppm2 2.052 CV 1 ASSI { 1245} (( segid " " and resid 73 and name HN )) ( segid " " and resid 36 and name HB% ) 4.100 2.100 1.900 peak 1245 spectrum 3 weight 0.10000E+01 volume 0.50560E-03 ppm1 9.052 ppm2 1.387 CV 1 ASSI { 1246} (( segid " " and resid 79 and name HN )) ( segid " " and resid 12 and name HD1%) 2.900 2.900 3.100 peak 1246 spectrum 3 weight 0.10000E+01 volume 0.50560E-03 ppm1 7.897 ppm2 -0.343 CV 1 ASSI { 835} (( segid " " and resid 43 and name HN )) (( segid " " and resid 44 and name HN )) 2.500 0.800 0.800 peak 835 spectrum 3 weight 0.10000E+01 volume 0.50560E-02 ppm1 7.693 ppm2 7.608 CV 1 ASSI { 738} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HA )) 2.400 0.700 0.700 peak 738 spectrum 3 weight 0.10000E+01 volume 0.51078E-02 ppm1 9.335 ppm2 4.585 CV 1 ASSI { 1253} (( segid " " and resid 48 and name HN )) (( segid " " and resid 19 and name HN )) 4.100 2.100 1.900 peak 1253 spectrum 3 weight 0.10000E+01 volume 0.51197E-03 ppm1 8.286 ppm2 8.906 CV 1 ASSI { 1255} (( segid " " and resid 39 and name HN )) (( segid " " and resid 42 and name HN )) 3.900 1.900 1.900 peak 1255 spectrum 3 weight 0.10000E+01 volume 0.51358E-03 ppm1 7.157 ppm2 7.482 CV 1 ASSI { 273} (( segid " " and resid 48 and name HN )) ( segid " " and resid 48 and name HB% ) 2.500 0.800 0.800 peak 273 spectrum 3 weight 0.10000E+01 volume 0.51437E-02 ppm1 8.286 ppm2 1.260 CV 1 ASSI { 1964} (( segid " " and resid 59 and name HN )) ( segid " " and resid 52 and name HD1%) 4.500 2.500 1.500 peak 1964 spectrum 3 weight 0.10000E+01 volume 0.51516E-03 ppm1 8.189 ppm2 0.179 CV 1 ASSI { 578} (( segid " " and resid 97 and name HE22)) (( segid " " and resid 97 and name HB3 )) 4.100 2.100 1.900 peak 578 spectrum 3 weight 0.10000E+01 volume 0.51595E-03 ppm1 7.185 ppm2 2.062 CV 1 ASSI { 1259} (( segid " " and resid 114 and name HN )) ( segid " " and resid 105 and name HB% ) 2.800 2.800 3.200 peak 1259 spectrum 3 weight 0.10000E+01 volume 0.51756E-03 ppm1 8.133 ppm2 1.500 CV 1 ASSI { 928} (( segid " " and resid 67 and name HN )) (( segid " " and resid 68 and name HN )) 2.300 0.700 0.700 peak 928 spectrum 3 weight 0.10000E+01 volume 0.51835E-02 ppm1 7.644 ppm2 7.518 CV 1 ASSI { 3} (( segid " " and resid 5 and name HN )) (( segid " " and resid 5 and name HB )) 2.500 0.800 0.800 peak 3 spectrum 3 weight 0.10000E+01 volume 0.52273E-02 ppm1 8.079 ppm2 1.763 CV 1 ASSI { 861} (( segid " " and resid 49 and name HN )) ( segid " " and resid 48 and name HB% ) 2.600 0.900 0.900 peak 861 spectrum 3 weight 0.10000E+01 volume 0.52431E-02 ppm1 8.274 ppm2 1.260 CV 1 ASSI { 487} (( segid " " and resid 88 and name HN )) (( segid " " and resid 88 and name HB )) 2.500 0.800 0.800 peak 487 spectrum 3 weight 0.10000E+01 volume 0.52551E-02 ppm1 8.474 ppm2 2.148 CV 1 ASSI { 1264} (( segid " " and resid 35 and name HE21)) (( segid " " and resid 32 and name HA )) 4.400 2.400 1.600 peak 1264 spectrum 3 weight 0.10000E+01 volume 0.52709E-03 ppm1 6.690 ppm2 4.853 CV 1 ASSI { 651} (( segid " " and resid 109 and name HN )) (( segid " " and resid 109 and name HA )) 2.500 0.800 0.800 peak 651 spectrum 3 weight 0.10000E+01 volume 0.52869E-02 ppm1 8.439 ppm2 4.490 CV 1 ASSI { 1266} (( segid " " and resid 78 and name HN )) (( segid " " and resid 76 and name HA )) 3.900 1.900 1.900 peak 1266 spectrum 3 weight 0.10000E+01 volume 0.53027E-03 ppm1 9.070 ppm2 5.219 CV 1 ASSI { 838} (( segid " " and resid 44 and name HN )) (( segid " " and resid 43 and name HB2 )) 3.700 1.700 1.700 peak 838 spectrum 3 weight 0.10000E+01 volume 0.53188E-03 ppm1 7.608 ppm2 2.807 CV 1 ASSI { 1267} (( segid " " and resid 13 and name HN )) (( segid " " and resid 12 and name HG12)) 4.600 2.700 1.400 peak 1267 spectrum 3 weight 0.10000E+01 volume 0.53425E-03 ppm1 7.704 ppm2 0.134 CV 1 ASSI { 1268} (( segid " " and resid 15 and name HD21)) ( segid " " and resid 18 and name HD1%) 3.500 1.500 1.500 peak 1268 spectrum 3 weight 0.10000E+01 volume 0.53425E-03 ppm1 7.360 ppm2 0.163 CV 1 ASSI { 1269} (( segid " " and resid 39 and name HN )) ( segid " " and resid 42 and name HB% ) 4.200 2.200 1.800 peak 1269 spectrum 3 weight 0.10000E+01 volume 0.53504E-03 ppm1 7.151 ppm2 1.632 CV 1 ASSI { 1271} (( segid " " and resid 98 and name HN )) (( segid " " and resid 96 and name HN )) 3.700 1.700 1.700 peak 1271 spectrum 3 weight 0.10000E+01 volume 0.53904E-03 ppm1 6.794 ppm2 7.233 CV 1 ASSI { 1990} (( segid " " and resid 11 and name HN )) (( segid " " and resid 12 and name HN )) 2.400 0.700 0.700 peak 1990 spectrum 3 weight 0.10000E+01 volume 0.54021E-02 ppm1 7.893 ppm2 8.010 CV 1 ASSI { 51} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HA )) 2.500 0.800 0.800 peak 51 spectrum 3 weight 0.10000E+01 volume 0.54021E-02 ppm1 7.853 ppm2 3.953 CV 1 ASSI { 572} (( segid " " and resid 97 and name HE22)) (( segid " " and resid 97 and name HN )) 5.200 3.400 0.800 peak 572 spectrum 3 weight 0.10000E+01 volume 0.54220E-03 ppm1 7.185 ppm2 11.407 CV 1 ASSI { 820} (( segid " " and resid 40 and name HN )) ( segid " " and resid 39 and name HB% ) 2.500 0.800 0.800 peak 820 spectrum 3 weight 0.10000E+01 volume 0.54380E-02 ppm1 7.677 ppm2 0.842 CV 1 ASSI { 1274} (( segid " " and resid 55 and name HN )) (( segid " " and resid 53 and name HA )) 3.900 1.900 1.900 peak 1274 spectrum 3 weight 0.10000E+01 volume 0.54459E-03 ppm1 6.986 ppm2 4.109 CV 1 ASSI { 1275} (( segid " " and resid 20 and name HN )) ( segid " " and resid 19 and name HD2%) 4.800 2.800 1.200 peak 1275 spectrum 3 weight 0.10000E+01 volume 0.54538E-03 ppm1 9.268 ppm2 1.008 CV 1 ASSI { 1276} (( segid " " and resid 13 and name HN )) (( segid " " and resid 14 and name HG3 )) 4.500 2.500 1.500 peak 1276 spectrum 3 weight 0.10000E+01 volume 0.54857E-03 ppm1 7.704 ppm2 2.172 CV 1 ASSI { 1231} (( segid " " and resid 102 and name HN )) (( segid " " and resid 100 and name HN )) 4.000 2.000 2.000 peak 1231 spectrum 3 weight 0.10000E+01 volume 0.55176E-03 ppm1 8.538 ppm2 9.035 CV 1 ASSI { 1279} (( segid " " and resid 54 and name HN )) (( segid " " and resid 55 and name HD22)) 4.600 2.600 1.400 peak 1279 spectrum 3 weight 0.10000E+01 volume 0.55254E-03 ppm1 7.019 ppm2 7.458 CV 1 ASSI { 1281} (( segid " " and resid 84 and name HN )) ( segid " " and resid 87 and name HG2%) 4.200 2.200 1.800 peak 1281 spectrum 3 weight 0.10000E+01 volume 0.55494E-03 ppm1 8.782 ppm2 0.788 CV 1 ASSI { 238} (( segid " " and resid 42 and name HN )) (( segid " " and resid 42 and name HA )) 2.600 0.800 0.800 peak 238 spectrum 3 weight 0.10000E+01 volume 0.55535E-02 ppm1 7.493 ppm2 4.266 CV 1 ASSI { 1282} (( segid " " and resid 17 and name HN )) ( segid " " and resid 103 and name HG2%) 4.000 2.000 2.000 peak 1282 spectrum 3 weight 0.10000E+01 volume 0.55734E-03 ppm1 7.729 ppm2 1.334 CV 1 ASSI { 1283} (( segid " " and resid 73 and name HN )) ( segid " " and resid 20 and name HD% ) 4.300 2.300 1.700 peak 1283 spectrum 3 weight 0.10000E+01 volume 0.55734E-03 ppm1 9.059 ppm2 6.907 CV 1 ASSI { 1284} (( segid " " and resid 12 and name HN )) (( segid " " and resid 9 and name HB2 )) 2.800 2.800 3.200 peak 1284 spectrum 3 weight 0.10000E+01 volume 0.55813E-03 ppm1 8.019 ppm2 1.825 CV 1 ASSI { 355} (( segid " " and resid 64 and name HN )) (( segid " " and resid 64 and name HA )) 2.500 0.800 0.800 peak 355 spectrum 3 weight 0.10000E+01 volume 0.56052E-02 ppm1 7.235 ppm2 4.155 CV 1 ASSI { 153} (( segid " " and resid 29 and name HN )) (( segid " " and resid 29 and name HA )) 2.500 0.800 0.800 peak 153 spectrum 3 weight 0.10000E+01 volume 0.56330E-02 ppm1 8.677 ppm2 4.638 CV 1 ASSI { 954} (( segid " " and resid 76 and name HN )) (( segid " " and resid 75 and name HA )) 2.400 0.700 0.700 peak 954 spectrum 3 weight 0.10000E+01 volume 0.56567E-02 ppm1 9.083 ppm2 5.053 CV 1 ASSI { 773} (( segid " " and resid 29 and name HN )) (( segid " " and resid 28 and name HB2 )) 3.700 1.700 1.700 peak 773 spectrum 3 weight 0.10000E+01 volume 0.56608E-03 ppm1 8.677 ppm2 1.916 CV 1 ASSI { 1292} (( segid " " and resid 12 and name HN )) (( segid " " and resid 14 and name HG3 )) 4.200 2.200 1.800 peak 1292 spectrum 3 weight 0.10000E+01 volume 0.56766E-03 ppm1 8.019 ppm2 2.143 CV 1 ASSI { 1296} (( segid " " and resid 32 and name HN )) (( segid " " and resid 33 and name HB3 )) 4.300 2.300 1.700 peak 1296 spectrum 3 weight 0.10000E+01 volume 0.57084E-03 ppm1 8.895 ppm2 4.064 CV 1 ASSI { 1300} (( segid " " and resid 36 and name HN )) (( segid " " and resid 33 and name HB3 )) 4.200 2.200 1.800 peak 1300 spectrum 3 weight 0.10000E+01 volume 0.57166E-03 ppm1 8.023 ppm2 4.074 CV 1 ASSI { 1298} (( segid " " and resid 79 and name HN )) (( segid " " and resid 76 and name HA )) 4.000 2.000 2.000 peak 1298 spectrum 3 weight 0.10000E+01 volume 0.57166E-03 ppm1 7.902 ppm2 5.204 CV 1 ASSI { 1301} (( segid " " and resid 58 and name HN )) (( segid " " and resid 60 and name HN )) 3.800 1.800 1.800 peak 1301 spectrum 3 weight 0.10000E+01 volume 0.57482E-03 ppm1 7.729 ppm2 7.399 CV 1 ASSI { 246} (( segid " " and resid 44 and name HN )) (( segid " " and resid 44 and name HA2 )) 2.400 0.700 0.700 peak 246 spectrum 3 weight 0.10000E+01 volume 0.57482E-02 ppm1 7.608 ppm2 4.072 CV 1 ASSI { 74} (( segid " " and resid 13 and name HN )) (( segid " " and resid 13 and name HA )) 2.500 0.800 0.800 peak 74 spectrum 3 weight 0.10000E+01 volume 0.57762E-02 ppm1 7.704 ppm2 4.107 CV 1 ASSI { 1308} (( segid " " and resid 54 and name HN )) (( segid " " and resid 55 and name HD21)) 4.200 2.200 1.800 peak 1308 spectrum 3 weight 0.10000E+01 volume 0.57841E-03 ppm1 7.014 ppm2 7.570 CV 1 ASSI { 253} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HG3 )) 2.700 0.900 0.900 peak 253 spectrum 3 weight 0.10000E+01 volume 0.58119E-02 ppm1 9.020 ppm2 1.741 CV 1 ASSI { 321} (( segid " " and resid 54 and name HE21)) (( segid " " and resid 54 and name HE22)) 1.400 0.200 0.800 peak 321 spectrum 3 weight 0.10000E+01 volume 0.58598E-01 ppm1 6.804 ppm2 7.740 CV 1 ASSI { 768} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HN )) 2.400 0.700 0.700 peak 768 spectrum 3 weight 0.10000E+01 volume 0.58756E-02 ppm1 7.257 ppm2 7.489 CV 1 ASSI { 191} (( segid " " and resid 36 and name HN )) ( segid " " and resid 36 and name HB% ) 2.300 0.700 0.700 peak 191 spectrum 3 weight 0.10000E+01 volume 0.58756E-02 ppm1 8.023 ppm2 1.387 CV 1 ASSI { 1306} (( segid " " and resid 79 and name HN )) (( segid " " and resid 77 and name HN )) 4.300 2.300 1.700 peak 1306 spectrum 3 weight 0.10000E+01 volume 0.59113E-03 ppm1 7.896 ppm2 10.962 CV 1 ASSI { 613} (( segid " " and resid 102 and name HN )) (( segid " " and resid 102 and name HB2 )) 2.400 0.700 0.700 peak 613 spectrum 3 weight 0.10000E+01 volume 0.69416E-02 ppm1 8.536 ppm2 2.048 CV 1 ASSI { 894} (( segid " " and resid 58 and name HN )) (( segid " " and resid 57 and name HB2 )) 3.400 1.500 1.500 peak 894 spectrum 3 weight 0.10000E+01 volume 0.59990E-03 ppm1 7.732 ppm2 2.762 CV 1 ASSI { 408} (( segid " " and resid 71 and name HN )) ( segid " " and resid 71 and name HE% ) 4.300 2.300 1.700 peak 408 spectrum 3 weight 0.10000E+01 volume 0.59990E-03 ppm1 8.685 ppm2 7.350 CV 1 ASSI { 1310} (( segid " " and resid 36 and name HN )) ( segid " " and resid 37 and name HG1%) 3.900 1.900 1.900 peak 1310 spectrum 3 weight 0.10000E+01 volume 0.60308E-03 ppm1 8.023 ppm2 0.949 CV 1 ASSI { 1315} (( segid " " and resid 82 and name HN )) (( segid " " and resid 80 and name HB3 )) 2.800 2.800 3.200 peak 1315 spectrum 3 weight 0.10000E+01 volume 0.60466E-03 ppm1 6.359 ppm2 0.972 CV 1 ASSI { 612} (( segid " " and resid 102 and name HN )) (( segid " " and resid 102 and name HA )) 2.500 0.800 0.800 peak 612 spectrum 3 weight 0.10000E+01 volume 0.60825E-02 ppm1 8.533 ppm2 4.071 CV 1 ASSI { 379} (( segid " " and resid 67 and name HD21)) (( segid " " and resid 67 and name HA )) 4.000 2.000 2.000 peak 379 spectrum 3 weight 0.10000E+01 volume 0.60945E-03 ppm1 7.511 ppm2 4.251 CV 1 ASSI { 662} (( segid " " and resid 111 and name HN )) (( segid " " and resid 111 and name HB2 )) 2.400 0.700 0.700 peak 662 spectrum 3 weight 0.10000E+01 volume 0.61024E-02 ppm1 8.384 ppm2 1.894 CV 1 ASSI { 1317} (( segid " " and resid 83 and name HN )) (( segid " " and resid 68 and name HH2 )) 4.400 2.400 1.600 peak 1317 spectrum 3 weight 0.10000E+01 volume 0.61182E-03 ppm1 6.979 ppm2 7.240 CV 1 ASSI { 228} (( segid " " and resid 40 and name HN )) (( segid " " and resid 40 and name HG )) 3.000 1.100 1.100 peak 228 spectrum 3 weight 0.10000E+01 volume 0.61302E-02 ppm1 7.677 ppm2 1.010 CV 1 ASSI { 1320} (( segid " " and resid 60 and name HN )) (( segid " " and resid 61 and name HA )) 4.200 2.200 1.800 peak 1320 spectrum 3 weight 0.10000E+01 volume 0.61501E-03 ppm1 7.403 ppm2 4.513 CV 1 ASSI { 1321} (( segid " " and resid 54 and name HN )) (( segid " " and resid 53 and name HG )) 4.400 2.400 1.600 peak 1321 spectrum 3 weight 0.10000E+01 volume 0.61661E-03 ppm1 7.020 ppm2 1.630 CV 1 ASSI { 1322} (( segid " " and resid 19 and name HN )) ( segid " " and resid 47 and name HD% ) 3.800 1.800 1.800 peak 1322 spectrum 3 weight 0.10000E+01 volume 0.61740E-03 ppm1 8.918 ppm2 7.248 CV 1 ASSI { 752} (( segid " " and resid 21 and name HN )) (( segid " " and resid 20 and name HB2 )) 4.400 2.400 1.600 peak 752 spectrum 3 weight 0.10000E+01 volume 0.61819E-03 ppm1 9.435 ppm2 2.907 CV 1 ASSI { 1326} (( segid " " and resid 61 and name HN )) (( segid " " and resid 64 and name HG2 )) 4.300 2.400 1.700 peak 1326 spectrum 3 weight 0.10000E+01 volume 0.62059E-03 ppm1 7.787 ppm2 1.467 CV 1 ASSI { 243} (( segid " " and resid 43 and name HN )) (( segid " " and resid 43 and name HB3 )) 2.400 0.700 0.700 peak 243 spectrum 3 weight 0.10000E+01 volume 0.62097E-02 ppm1 7.693 ppm2 3.534 CV 1 ASSI { 356} (( segid " " and resid 64 and name HN )) (( segid " " and resid 64 and name HB2 )) 2.300 0.700 0.700 peak 356 spectrum 3 weight 0.10000E+01 volume 0.62176E-02 ppm1 7.235 ppm2 1.959 CV 1 ASSI { 656} (( segid " " and resid 110 and name HN )) (( segid " " and resid 110 and name HB2 )) 2.500 0.800 0.800 peak 656 spectrum 3 weight 0.10000E+01 volume 0.62176E-02 ppm1 8.472 ppm2 1.903 CV 1 ASSI { 1329} (( segid " " and resid 35 and name HN )) (( segid " " and resid 35 and name HB2 )) 2.600 0.900 0.900 peak 1329 spectrum 3 weight 0.10000E+01 volume 0.62296E-02 ppm1 7.994 ppm2 2.290 CV 1 ASSI { 484} (( segid " " and resid 87 and name HN )) ( segid " " and resid 87 and name HG2%) 2.500 0.800 0.800 peak 484 spectrum 3 weight 0.10000E+01 volume 0.62296E-02 ppm1 7.790 ppm2 0.815 CV 1 ASSI { 576} (( segid " " and resid 97 and name HE22)) (( segid " " and resid 97 and name HB2 )) 4.300 2.300 1.700 peak 576 spectrum 3 weight 0.10000E+01 volume 0.62375E-03 ppm1 7.185 ppm2 1.928 CV 1 ASSI { 939} (( segid " " and resid 71 and name HN )) (( segid " " and resid 70 and name HB )) 2.200 0.600 0.600 peak 939 spectrum 3 weight 0.10000E+01 volume 0.62375E-02 ppm1 8.687 ppm2 4.357 CV 1 ASSI { 1334} (( segid " " and resid 85 and name HN )) (( segid " " and resid 86 and name HA )) 4.300 2.300 1.700 peak 1334 spectrum 3 weight 0.10000E+01 volume 0.62775E-03 ppm1 8.263 ppm2 3.901 CV 1 ASSI { 1336} (( segid " " and resid 15 and name HN )) (( segid " " and resid 14 and name HG3 )) 3.500 1.600 1.600 peak 1336 spectrum 3 weight 0.10000E+01 volume 0.63251E-03 ppm1 6.946 ppm2 2.169 CV 1 ASSI { 169} (( segid " " and resid 32 and name HN )) ( segid " " and resid 32 and name HE% ) 3.900 1.900 1.900 peak 169 spectrum 3 weight 0.10000E+01 volume 0.14237E-02 ppm1 8.896 ppm2 7.591 CV 1 ASSI { 1337} (( segid " " and resid 46 and name HN )) ( segid " " and resid 17 and name HG2%) 3.900 3.900 2.100 peak 1337 spectrum 3 weight 0.10000E+01 volume 0.63570E-03 ppm1 9.020 ppm2 0.947 CV 1 ASSI { 1339} (( segid " " and resid 24 and name HN )) ( segid " " and resid 27 and name HD1%) 4.200 2.200 1.800 peak 1339 spectrum 3 weight 0.10000E+01 volume 0.64365E-03 ppm1 7.165 ppm2 0.828 CV 1 OR { 1339} (( segid " " and resid 24 and name HN )) ( segid " " and resid 27 and name HD2%) ASSI { 1342} (( segid " " and resid 98 and name HN )) (( segid " " and resid 96 and name HA )) 3.700 1.700 1.700 peak 1342 spectrum 3 weight 0.10000E+01 volume 0.64763E-03 ppm1 6.792 ppm2 3.942 CV 1 ASSI { 515} (( segid " " and resid 92 and name HN )) (( segid " " and resid 92 and name HE21)) 5.000 3.200 1.000 peak 515 spectrum 3 weight 0.10000E+01 volume 0.64923E-03 ppm1 8.722 ppm2 6.845 CV 1 ASSI { 1346} (( segid " " and resid 57 and name HN )) (( segid " " and resid 59 and name HB2 )) 4.000 2.000 2.000 peak 1346 spectrum 3 weight 0.10000E+01 volume 0.65002E-03 ppm1 9.004 ppm2 1.691 CV 1 ASSI { 527} (( segid " " and resid 92 and name HE21)) (( segid " " and resid 92 and name HG3 )) 4.100 2.100 1.900 peak 527 spectrum 3 weight 0.10000E+01 volume 0.65400E-03 ppm1 6.845 ppm2 2.743 CV 1 ASSI { 1351} (( segid " " and resid 61 and name HN )) ( segid " " and resid 5 and name HD1%) 4.100 2.100 1.900 peak 1351 spectrum 3 weight 0.10000E+01 volume 0.65479E-03 ppm1 7.786 ppm2 0.792 CV 1 ASSI { 588} (( segid " " and resid 98 and name HN )) (( segid " " and resid 98 and name HB3 )) 2.800 1.000 1.000 peak 588 spectrum 3 weight 0.10000E+01 volume 0.65797E-02 ppm1 6.792 ppm2 2.122 CV 1 ASSI { 39} (( segid " " and resid 9 and name HE22)) (( segid " " and resid 9 and name HB2 )) 4.100 2.100 1.900 peak 39 spectrum 3 weight 0.10000E+01 volume 0.65876E-03 ppm1 7.120 ppm2 1.837 CV 1 ASSI { 1353} (( segid " " and resid 57 and name HN )) (( segid " " and resid 59 and name HN )) 3.700 1.700 1.700 peak 1353 spectrum 3 weight 0.10000E+01 volume 0.66353E-03 ppm1 9.005 ppm2 8.179 CV 1 ASSI { 1404} (( segid " " and resid 105 and name HN )) (( segid " " and resid 101 and name HB3 )) 4.000 2.000 2.000 peak 1404 spectrum 3 weight 0.10000E+01 volume 0.66513E-03 ppm1 7.727 ppm2 2.076 CV 1 ASSI { 1354} (( segid " " and resid 15 and name HN )) ( segid " " and resid 18 and name HD1%) 4.200 2.200 1.800 peak 1354 spectrum 3 weight 0.10000E+01 volume 0.66592E-03 ppm1 6.945 ppm2 0.159 CV 1 ASSI { 1356} (( segid " " and resid 93 and name HN )) (( segid " " and resid 95 and name HN )) 4.100 2.100 1.900 peak 1356 spectrum 3 weight 0.10000E+01 volume 0.66753E-03 ppm1 7.490 ppm2 7.884 CV 1 ASSI { 245} (( segid " " and resid 44 and name HN )) (( segid " " and resid 44 and name HA1 )) 2.700 0.900 0.900 peak 245 spectrum 3 weight 0.10000E+01 volume 0.66911E-02 ppm1 7.608 ppm2 3.829 CV 1 ASSI { 947} (( segid " " and resid 74 and name HN )) (( segid " " and resid 73 and name HB3 )) 3.500 1.500 1.500 peak 947 spectrum 3 weight 0.10000E+01 volume 0.67151E-03 ppm1 8.431 ppm2 2.175 CV 1 ASSI { 1364} (( segid " " and resid 89 and name HN )) (( segid " " and resid 88 and name HG13)) 4.700 2.700 1.300 peak 1364 spectrum 3 weight 0.10000E+01 volume 0.67507E-03 ppm1 8.016 ppm2 1.643 CV 1 ASSI { 1365} (( segid " " and resid 39 and name HN )) (( segid " " and resid 37 and name HA )) 3.700 1.700 1.700 peak 1365 spectrum 3 weight 0.10000E+01 volume 0.67586E-03 ppm1 7.151 ppm2 3.456 CV 1 ASSI { 1367} (( segid " " and resid 70 and name HN )) (( segid " " and resid 68 and name HA )) 4.100 2.100 1.900 peak 1367 spectrum 3 weight 0.10000E+01 volume 0.67668E-03 ppm1 6.267 ppm2 4.855 CV 1 ASSI { 987} (( segid " " and resid 83 and name HN )) (( segid " " and resid 84 and name HN )) 3.400 1.500 1.500 peak 987 spectrum 3 weight 0.10000E+01 volume 0.67668E-03 ppm1 6.980 ppm2 8.782 CV 1 ASSI { 748} (( segid " " and resid 20 and name HN )) (( segid " " and resid 73 and name HB2 )) 3.700 1.700 1.700 peak 748 spectrum 3 weight 0.10000E+01 volume 0.67987E-03 ppm1 9.268 ppm2 2.104 CV 1 ASSI { 1368} (( segid " " and resid 54 and name HN )) ( segid " " and resid 53 and name HD1%) 4.100 2.100 1.900 peak 1368 spectrum 3 weight 0.10000E+01 volume 0.68065E-03 ppm1 7.023 ppm2 0.827 CV 1 ASSI { 1369} (( segid " " and resid 58 and name HN )) (( segid " " and resid 55 and name HB2 )) 4.000 2.000 2.000 peak 1369 spectrum 3 weight 0.10000E+01 volume 0.68302E-03 ppm1 7.732 ppm2 2.299 CV 1 ASSI { 869} (( segid " " and resid 51 and name HN )) (( segid " " and resid 50 and name HA )) 2.400 0.700 0.700 peak 869 spectrum 3 weight 0.10000E+01 volume 0.68343E-02 ppm1 8.895 ppm2 3.650 CV 1 ASSI { 1370} (( segid " " and resid 73 and name HN )) (( segid " " and resid 20 and name HB3 )) 3.600 1.700 1.700 peak 1370 spectrum 3 weight 0.10000E+01 volume 0.68384E-03 ppm1 9.052 ppm2 3.202 CV 1 ASSI { 1966} (( segid " " and resid 88 and name HN )) ( segid " " and resid 36 and name HB% ) 4.000 2.000 2.000 peak 1966 spectrum 3 weight 0.10000E+01 volume 0.69179E-03 ppm1 8.474 ppm2 1.389 CV 1 ASSI { 803} (( segid " " and resid 36 and name HN )) (( segid " " and resid 84 and name HB2 )) 4.500 2.500 1.500 peak 803 spectrum 3 weight 0.10000E+01 volume 0.69577E-03 ppm1 8.023 ppm2 2.637 CV 1 ASSI { 199} (( segid " " and resid 38 and name HN )) (( segid " " and resid 38 and name HB2 )) 2.400 0.700 0.700 peak 199 spectrum 3 weight 0.10000E+01 volume 0.69618E-02 ppm1 7.738 ppm2 2.014 CV 1 ASSI { 855} (( segid " " and resid 48 and name HN )) (( segid " " and resid 47 and name HA )) 2.300 0.700 0.700 peak 855 spectrum 3 weight 0.10000E+01 volume 0.69854E-02 ppm1 8.286 ppm2 4.957 CV 1 ASSI { 40} (( segid " " and resid 9 and name HE21)) (( segid " " and resid 9 and name HB3 )) 4.200 2.300 1.800 peak 40 spectrum 3 weight 0.10000E+01 volume 0.69933E-03 ppm1 6.760 ppm2 2.109 CV 1 ASSI { 1382} (( segid " " and resid 37 and name HN )) (( segid " " and resid 39 and name HN )) 3.800 1.800 1.800 peak 1382 spectrum 3 weight 0.10000E+01 volume 0.70372E-03 ppm1 8.148 ppm2 7.142 CV 1 ASSI { 1384} (( segid " " and resid 26 and name HN )) (( segid " " and resid 24 and name HB2 )) 3.900 1.900 1.900 peak 1384 spectrum 3 weight 0.10000E+01 volume 0.70611E-03 ppm1 7.489 ppm2 3.717 CV 1 ASSI { 583} (( segid " " and resid 97 and name HE21)) (( segid " " and resid 97 and name HE22)) 2.100 0.500 0.500 peak 583 spectrum 3 weight 0.10000E+01 volume 0.71129E-02 ppm1 6.643 ppm2 7.185 CV 1 ASSI { 2003} (( segid " " and resid 35 and name HE22)) (( segid " " and resid 32 and name HA )) 3.600 1.600 1.600 peak 2003 spectrum 3 weight 0.10000E+01 volume 0.71725E-03 ppm1 7.044 ppm2 4.845 CV 1 ASSI { 1385} (( segid " " and resid 44 and name HN )) ( segid " " and resid 41 and name HB% ) 4.000 2.000 2.000 peak 1385 spectrum 3 weight 0.10000E+01 volume 0.71725E-03 ppm1 7.608 ppm2 1.529 CV 1 ASSI { 725} (( segid " " and resid 13 and name HN )) (( segid " " and resid 14 and name HN )) 2.400 0.700 0.700 peak 725 spectrum 3 weight 0.10000E+01 volume 0.72122E-02 ppm1 7.707 ppm2 8.000 CV 1 ASSI { 1386} (( segid " " and resid 88 and name HN )) (( segid " " and resid 84 and name HA )) 3.600 1.600 1.600 peak 1386 spectrum 3 weight 0.10000E+01 volume 0.72201E-03 ppm1 8.472 ppm2 3.679 CV 1 ASSI { 198} (( segid " " and resid 38 and name HN )) (( segid " " and resid 38 and name HA )) 2.300 0.600 0.600 peak 198 spectrum 3 weight 0.10000E+01 volume 0.72242E-02 ppm1 7.738 ppm2 3.926 CV 1 ASSI { 1388} (( segid " " and resid 79 and name HN )) (( segid " " and resid 77 and name HA )) 4.200 2.200 1.800 peak 1388 spectrum 3 weight 0.10000E+01 volume 0.72280E-03 ppm1 7.897 ppm2 4.477 CV 1 ASSI { 1391} (( segid " " and resid 94 and name HN )) (( segid " " and resid 92 and name HA )) 3.600 1.600 1.600 peak 1391 spectrum 3 weight 0.10000E+01 volume 0.72640E-03 ppm1 7.634 ppm2 3.890 CV 1 ASSI { 1390} (( segid " " and resid 107 and name HN )) (( segid " " and resid 106 and name HG2 )) 4.500 2.500 1.500 peak 1390 spectrum 3 weight 0.10000E+01 volume 0.72640E-03 ppm1 7.235 ppm2 0.762 CV 1 ASSI { 1392} (( segid " " and resid 52 and name HN )) (( segid " " and resid 21 and name HN )) 3.700 1.700 1.700 peak 1392 spectrum 3 weight 0.10000E+01 volume 0.72760E-03 ppm1 9.697 ppm2 9.435 CV 1 ASSI { 1393} (( segid " " and resid 66 and name HN )) (( segid " " and resid 68 and name HN )) 4.300 2.400 1.700 peak 1393 spectrum 3 weight 0.10000E+01 volume 0.57762E-03 ppm1 9.095 ppm2 7.517 CV 1 ASSI { 1395} (( segid " " and resid 41 and name HN )) (( segid " " and resid 39 and name HN )) 3.800 1.800 1.800 peak 1395 spectrum 3 weight 0.10000E+01 volume 0.73078E-03 ppm1 9.090 ppm2 7.142 CV 1 ASSI { 1396} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HG2 )) 4.100 2.100 1.900 peak 1396 spectrum 3 weight 0.10000E+01 volume 0.73195E-03 ppm1 7.151 ppm2 2.296 CV 1 ASSI { 938} (( segid " " and resid 71 and name HN )) (( segid " " and resid 70 and name HA )) 2.600 0.800 0.800 peak 938 spectrum 3 weight 0.10000E+01 volume 0.73236E-02 ppm1 8.687 ppm2 4.535 CV 1 ASSI { 1927} (( segid " " and resid 42 and name HN )) ( segid " " and resid 39 and name HB% ) 3.900 1.900 1.900 peak 1927 spectrum 3 weight 0.10000E+01 volume 0.73315E-03 ppm1 7.491 ppm2 0.838 CV 1 ASSI { 1397} (( segid " " and resid 24 and name HN )) (( segid " " and resid 27 and name HB2 )) 4.200 2.200 1.800 peak 1397 spectrum 3 weight 0.10000E+01 volume 0.73435E-03 ppm1 7.165 ppm2 1.316 CV 1 ASSI { 1400} (( segid " " and resid 27 and name HN )) (( segid " " and resid 24 and name HB2 )) 3.700 1.700 1.700 peak 1400 spectrum 3 weight 0.10000E+01 volume 0.73993E-03 ppm1 7.257 ppm2 3.715 CV 1 ASSI { 424} (( segid " " and resid 75 and name HN )) (( segid " " and resid 75 and name HD1 )) 3.500 1.500 1.500 peak 424 spectrum 3 weight 0.10000E+01 volume 0.73993E-03 ppm1 9.937 ppm2 7.269 CV 1 ASSI { 606} (( segid " " and resid 101 and name HN )) (( segid " " and resid 101 and name HB3 )) 2.200 0.600 0.600 peak 606 spectrum 3 weight 0.10000E+01 volume 0.74589E-02 ppm1 8.197 ppm2 2.073 CV 1 ASSI { 1402} (( segid " " and resid 48 and name HN )) ( segid " " and resid 18 and name HD1%) 4.100 2.100 1.900 peak 1402 spectrum 3 weight 0.10000E+01 volume 0.75107E-03 ppm1 8.286 ppm2 0.167 CV 1 ASSI { 524} (( segid " " and resid 92 and name HE22)) (( segid " " and resid 92 and name HB3 )) 4.000 2.000 2.000 peak 524 spectrum 3 weight 0.10000E+01 volume 0.75107E-03 ppm1 7.340 ppm2 2.340 CV 1 ASSI { 1403} (( segid " " and resid 107 and name HN )) (( segid " " and resid 106 and name HG3 )) 3.300 1.300 1.300 peak 1403 spectrum 3 weight 0.10000E+01 volume 0.75227E-03 ppm1 7.235 ppm2 1.344 CV 1 ASSI { 1408} (( segid " " and resid 24 and name HN )) (( segid " " and resid 54 and name HB2 )) 3.600 1.600 1.600 peak 1408 spectrum 3 weight 0.10000E+01 volume 0.77173E-03 ppm1 7.166 ppm2 1.809 CV 1 ASSI { 496} (( segid " " and resid 89 and name HN )) (( segid " " and resid 89 and name HG2 )) 4.300 2.300 1.700 peak 496 spectrum 3 weight 0.10000E+01 volume 0.77173E-03 ppm1 8.016 ppm2 2.290 CV 1 ASSI { 1949} (( segid " " and resid 75 and name HN )) ( segid " " and resid 76 and name HG2%) 3.700 1.700 1.700 peak 1949 spectrum 3 weight 0.10000E+01 volume 0.77851E-03 ppm1 9.941 ppm2 0.960 CV 1 ASSI { 2001} (( segid " " and resid 73 and name HN )) (( segid " " and resid 71 and name HB3 )) 3.600 1.600 1.600 peak 2001 spectrum 3 weight 0.10000E+01 volume 0.78965E-03 ppm1 9.051 ppm2 2.823 CV 1 ASSI { 112} (( segid " " and resid 18 and name HN )) ( segid " " and resid 18 and name HD2%) 4.200 2.200 1.800 peak 112 spectrum 3 weight 0.10000E+01 volume 0.78965E-03 ppm1 9.335 ppm2 0.498 CV 1 ASSI { 846} (( segid " " and resid 46 and name HN )) (( segid " " and resid 45 and name HA )) 2.400 0.700 0.700 peak 846 spectrum 3 weight 0.10000E+01 volume 0.79123E-02 ppm1 9.020 ppm2 4.911 CV 1 ASSI { 483} (( segid " " and resid 87 and name HN )) ( segid " " and resid 87 and name HG1%) 2.800 1.000 1.000 peak 483 spectrum 3 weight 0.10000E+01 volume 0.79403E-02 ppm1 7.790 ppm2 0.780 CV 1 ASSI { 860} (( segid " " and resid 49 and name HN )) (( segid " " and resid 48 and name HA )) 2.400 0.700 0.700 peak 860 spectrum 3 weight 0.10000E+01 volume 0.79520E-02 ppm1 8.274 ppm2 4.805 CV 1 ASSI { 625} (( segid " " and resid 105 and name HN )) (( segid " " and resid 105 and name HA )) 2.400 0.700 0.700 peak 625 spectrum 3 weight 0.10000E+01 volume 0.79520E-02 ppm1 7.727 ppm2 4.084 CV 1 ASSI { 1419} (( segid " " and resid 44 and name HN )) ( segid " " and resid 42 and name HB% ) 4.200 2.200 1.800 peak 1419 spectrum 3 weight 0.10000E+01 volume 0.80198E-03 ppm1 7.608 ppm2 1.644 CV 1 ASSI { 278} (( segid " " and resid 49 and name HN )) ( segid " " and resid 49 and name HE% ) 3.900 1.900 1.900 peak 278 spectrum 3 weight 0.10000E+01 volume 0.80874E-03 ppm1 8.274 ppm2 6.791 CV 1 ASSI { 764} (( segid " " and resid 24 and name HN )) (( segid " " and resid 23 and name HN )) 3.600 1.600 1.600 peak 764 spectrum 3 weight 0.10000E+01 volume 0.81233E-03 ppm1 7.166 ppm2 8.876 CV 1 ASSI { 523} (( segid " " and resid 92 and name HE21)) (( segid " " and resid 92 and name HB3 )) 5.400 3.700 0.600 peak 523 spectrum 3 weight 0.10000E+01 volume 0.81949E-04 ppm1 6.845 ppm2 2.340 CV 1 ASSI { 587} (( segid " " and resid 98 and name HN )) (( segid " " and resid 98 and name HB2 )) 2.200 0.600 0.600 peak 587 spectrum 3 weight 0.10000E+01 volume 0.82584E-02 ppm1 6.792 ppm2 2.075 CV 1 ASSI { 382} (( segid " " and resid 67 and name HD22)) (( segid " " and resid 67 and name HB2 )) 4.200 2.200 1.800 peak 382 spectrum 3 weight 0.10000E+01 volume 0.83381E-03 ppm1 6.796 ppm2 2.733 CV 1 ASSI { 1430} (( segid " " and resid 6 and name HN )) (( segid " " and resid 5 and name HG12)) 4.100 2.100 1.900 peak 1430 spectrum 3 weight 0.10000E+01 volume 0.83697E-03 ppm1 7.548 ppm2 1.236 CV 1 ASSI { 218} (( segid " " and resid 38 and name HE22)) (( segid " " and resid 38 and name HE21)) 2.000 0.500 0.500 peak 218 spectrum 3 weight 0.10000E+01 volume 0.83738E-02 ppm1 7.383 ppm2 6.737 CV 1 ASSI { 1433} (( segid " " and resid 84 and name HN )) (( segid " " and resid 86 and name HB )) 3.700 1.700 1.700 peak 1433 spectrum 3 weight 0.10000E+01 volume 0.83937E-03 ppm1 8.782 ppm2 1.633 CV 1 ASSI { 1434} (( segid " " and resid 22 and name HN )) (( segid " " and resid 54 and name HN )) 4.000 2.000 2.000 peak 1434 spectrum 3 weight 0.10000E+01 volume 0.84375E-03 ppm1 8.541 ppm2 7.001 CV 1 ASSI { 702} (( segid " " and resid 8 and name HN )) (( segid " " and resid 7 and name HA )) 3.500 1.600 1.600 peak 702 spectrum 3 weight 0.10000E+01 volume 0.85410E-03 ppm1 7.937 ppm2 3.874 CV 1 ASSI { 1440} (( segid " " and resid 23 and name HN )) (( segid " " and resid 53 and name HB2 )) 4.200 2.200 1.800 peak 1440 spectrum 3 weight 0.10000E+01 volume 0.85647E-03 ppm1 8.876 ppm2 1.488 CV 1 ASSI { 1441} (( segid " " and resid 103 and name HN )) ( segid " " and resid 100 and name HG2%) 3.900 1.900 1.900 peak 1441 spectrum 3 weight 0.10000E+01 volume 0.85729E-03 ppm1 8.138 ppm2 0.944 CV 1 ASSI { 380} (( segid " " and resid 67 and name HD22)) (( segid " " and resid 67 and name HA )) 3.900 1.900 1.900 peak 380 spectrum 3 weight 0.10000E+01 volume 0.88233E-03 ppm1 6.796 ppm2 4.251 CV 1 ASSI { 1454} (( segid " " and resid 18 and name HN )) (( segid " " and resid 17 and name HG13)) 4.400 2.400 1.600 peak 1454 spectrum 3 weight 0.10000E+01 volume 0.88792E-03 ppm1 9.334 ppm2 1.090 CV 1 ASSI { 1456} (( segid " " and resid 6 and name HN )) (( segid " " and resid 5 and name HG13)) 4.000 2.000 2.000 peak 1456 spectrum 3 weight 0.10000E+01 volume 0.89148E-03 ppm1 7.551 ppm2 1.436 CV 1 ASSI { 1457} (( segid " " and resid 105 and name HN )) (( segid " " and resid 103 and name HN )) 3.500 1.600 1.600 peak 1457 spectrum 3 weight 0.10000E+01 volume 0.89707E-03 ppm1 7.745 ppm2 8.140 CV 1 ASSI { 795} (( segid " " and resid 34 and name HN )) (( segid " " and resid 33 and name HN )) 3.300 1.400 1.400 peak 795 spectrum 3 weight 0.10000E+01 volume 0.91177E-03 ppm1 8.412 ppm2 9.655 CV 1 ASSI { 1463} (( segid " " and resid 104 and name HN )) (( segid " " and resid 101 and name HB3 )) 3.800 3.800 2.200 peak 1463 spectrum 3 weight 0.10000E+01 volume 0.91177E-03 ppm1 8.603 ppm2 2.075 CV 1 ASSI { 92} (( segid " " and resid 15 and name HD22)) (( segid " " and resid 15 and name HB2 )) 4.100 2.100 1.900 peak 92 spectrum 3 weight 0.10000E+01 volume 0.91495E-03 ppm1 8.674 ppm2 1.905 CV 1 ASSI { 787} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HA1 )) 3.900 1.900 1.900 peak 787 spectrum 3 weight 0.10000E+01 volume 0.91855E-03 ppm1 8.895 ppm2 3.810 CV 1 ASSI { 1114} (( segid " " and resid 113 and name HN )) (( segid " " and resid 112 and name HA )) 2.200 0.600 0.600 peak 1114 spectrum 3 weight 0.10000E+01 volume 0.91893E-02 ppm1 8.415 ppm2 4.406 CV 1 ASSI { 1993} (( segid " " and resid 102 and name HN )) ( segid " " and resid 100 and name HG2%) 3.800 1.800 1.800 peak 1993 spectrum 3 weight 0.10000E+01 volume 0.91972E-03 ppm1 8.543 ppm2 0.946 CV 1 ASSI { 1465} (( segid " " and resid 99 and name HN )) (( segid " " and resid 100 and name HG12)) 3.800 1.800 1.800 peak 1465 spectrum 3 weight 0.10000E+01 volume 0.92092E-03 ppm1 7.789 ppm2 1.425 CV 1 ASSI { 1466} (( segid " " and resid 17 and name HN )) (( segid " " and resid 15 and name HB3 )) 3.300 1.400 1.400 peak 1466 spectrum 3 weight 0.10000E+01 volume 0.92290E-03 ppm1 7.729 ppm2 2.883 CV 1 ASSI { 1987} (( segid " " and resid 62 and name HN )) (( segid " " and resid 62 and name HB3 )) 3.000 1.100 1.100 peak 1987 spectrum 3 weight 0.10000E+01 volume 0.92290E-03 ppm1 9.072 ppm2 1.613 CV 1 ASSI { 1472} (( segid " " and resid 53 and name HN )) ( segid " " and resid 52 and name HG2%) 4.100 2.100 1.900 peak 1472 spectrum 3 weight 0.10000E+01 volume 0.92969E-03 ppm1 9.077 ppm2 0.654 CV 1 ASSI { 223} (( segid " " and resid 39 and name HN )) ( segid " " and resid 39 and name HB% ) 2.200 0.600 0.600 peak 223 spectrum 3 weight 0.10000E+01 volume 0.93047E-02 ppm1 7.151 ppm2 0.842 CV 1 ASSI { 1473} (( segid " " and resid 57 and name HN )) (( segid " " and resid 58 and name HB )) 4.000 2.000 2.000 peak 1473 spectrum 3 weight 0.10000E+01 volume 0.93085E-03 ppm1 9.004 ppm2 1.837 CV 1 ASSI { 328} (( segid " " and resid 55 and name HN )) (( segid " " and resid 55 and name HD22)) 3.900 1.900 1.900 peak 328 spectrum 3 weight 0.10000E+01 volume 0.93883E-03 ppm1 6.981 ppm2 7.474 CV 1 ASSI { 270} (( segid " " and resid 47 and name HN )) ( segid " " and resid 47 and name HE% ) 3.600 1.600 1.600 peak 270 spectrum 3 weight 0.10000E+01 volume 0.94120E-03 ppm1 7.787 ppm2 7.066 CV 1 ASSI { 1091} (( segid " " and resid 107 and name HN )) (( segid " " and resid 106 and name HN )) 2.200 0.600 0.600 peak 1091 spectrum 3 weight 0.10000E+01 volume 0.94360E-02 ppm1 7.228 ppm2 7.507 CV 1 ASSI { 1479} (( segid " " and resid 99 and name HN )) (( segid " " and resid 100 and name HA )) 3.900 1.900 1.900 peak 1479 spectrum 3 weight 0.10000E+01 volume 0.94678E-03 ppm1 7.789 ppm2 3.674 CV 1 ASSI { 1481} (( segid " " and resid 58 and name HN )) (( segid " " and resid 55 and name HB3 )) 3.200 1.300 1.300 peak 1481 spectrum 3 weight 0.10000E+01 volume 0.94798E-03 ppm1 7.732 ppm2 2.483 CV 1 ASSI { 1938} (( segid " " and resid 49 and name HN )) ( segid " " and resid 18 and name HD1%) 3.500 1.600 1.600 peak 1938 spectrum 3 weight 0.10000E+01 volume 0.95593E-03 ppm1 8.271 ppm2 0.167 CV 1 ASSI { 623} (( segid " " and resid 104 and name HN )) ( segid " " and resid 104 and name HB% ) 2.200 0.600 0.600 peak 623 spectrum 3 weight 0.10000E+01 volume 0.96508E-02 ppm1 8.602 ppm2 1.454 CV 1 ASSI { 958} (( segid " " and resid 77 and name HN )) (( segid " " and resid 76 and name HN )) 3.800 1.800 1.800 peak 958 spectrum 3 weight 0.10000E+01 volume 0.96947E-03 ppm1 10.962 ppm2 9.083 CV 1 ASSI { 961} (( segid " " and resid 77 and name HN )) (( segid " " and resid 78 and name HN )) 3.200 1.300 1.300 peak 961 spectrum 3 weight 0.10000E+01 volume 0.96947E-03 ppm1 10.962 ppm2 9.068 CV 1 ASSI { 1918} (( segid " " and resid 29 and name HN )) (( segid " " and resid 27 and name HB3 )) 3.200 1.300 1.300 peak 1918 spectrum 3 weight 0.10000E+01 volume 0.98060E-03 ppm1 8.678 ppm2 1.494 CV 1 ASSI { 155} (( segid " " and resid 29 and name HN )) (( segid " " and resid 29 and name HB3 )) 3.400 1.400 1.400 peak 155 spectrum 3 weight 0.10000E+01 volume 0.99212E-03 ppm1 8.677 ppm2 3.967 CV 1 ASSI { 41} (( segid " " and resid 9 and name HE22)) (( segid " " and resid 9 and name HB3 )) 3.900 1.900 1.900 peak 41 spectrum 3 weight 0.10000E+01 volume 0.99530E-03 ppm1 7.120 ppm2 2.109 CV 1 ASSI { 1489} (( segid " " and resid 15 and name HN )) (( segid " " and resid 18 and name HB2 )) 3.700 1.700 1.700 peak 1489 spectrum 3 weight 0.10000E+01 volume 0.99849E-03 ppm1 6.945 ppm2 1.249 CV 1 ASSI { 1492} (( segid " " and resid 97 and name HN )) ( segid " " and resid 114 and name HB% ) 4.600 2.700 1.400 peak 1492 spectrum 3 weight 0.10000E+01 volume 0.10001E-02 ppm1 11.408 ppm2 1.362 CV 1 ASSI { 642} (( segid " " and resid 107 and name HN )) ( segid " " and resid 107 and name HE% ) 4.000 2.000 2.000 peak 642 spectrum 3 weight 0.10000E+01 volume 0.10144E-02 ppm1 7.227 ppm2 6.751 CV 1 ASSI { 1111} (( segid " " and resid 111 and name HN )) (( segid " " and resid 110 and name HA )) 2.300 0.600 0.600 peak 1111 spectrum 3 weight 0.10000E+01 volume 0.10188E-01 ppm1 8.384 ppm2 4.338 CV 1 ASSI { 1497} (( segid " " and resid 41 and name HN )) ( segid " " and resid 39 and name HB% ) 3.800 1.800 1.800 peak 1497 spectrum 3 weight 0.10000E+01 volume 0.10224E-02 ppm1 9.088 ppm2 0.849 CV 1 ASSI { 1498} (( segid " " and resid 90 and name HN )) (( segid " " and resid 93 and name HB3 )) 4.400 2.400 1.600 peak 1498 spectrum 3 weight 0.10000E+01 volume 0.10224E-02 ppm1 8.845 ppm2 1.886 CV 1 ASSI { 236} (( segid " " and resid 41 and name HN )) ( segid " " and resid 41 and name HB% ) 2.200 0.600 0.600 peak 236 spectrum 3 weight 0.10000E+01 volume 0.10228E-01 ppm1 9.087 ppm2 1.527 CV 1 ASSI { 867} (( segid " " and resid 50 and name HN )) (( segid " " and resid 51 and name HN )) 3.700 1.700 1.700 peak 867 spectrum 3 weight 0.10000E+01 volume 0.10271E-02 ppm1 8.146 ppm2 8.895 CV 1 ASSI { 1500} (( segid " " and resid 57 and name HN )) ( segid " " and resid 58 and name HD1%) 4.200 2.200 1.800 peak 1500 spectrum 3 weight 0.10000E+01 volume 0.10303E-02 ppm1 9.004 ppm2 0.924 CV 1 ASSI { 1950} (( segid " " and resid 75 and name HN )) ( segid " " and resid 18 and name HD2%) 5.700 4.000 0.300 peak 1950 spectrum 3 weight 0.10000E+01 volume 0.10383E-03 ppm1 9.942 ppm2 0.517 CV 1 ASSI { 312} (( segid " " and resid 54 and name HE22)) (( segid " " and resid 54 and name HA )) 4.500 2.500 1.500 peak 312 spectrum 3 weight 0.10000E+01 volume 0.10446E-02 ppm1 7.740 ppm2 4.558 CV 1 ASSI { 1505} (( segid " " and resid 21 and name HN )) (( segid " " and resid 19 and name HA )) 3.900 1.900 1.900 peak 1505 spectrum 3 weight 0.10000E+01 volume 0.10478E-02 ppm1 9.435 ppm2 5.484 CV 1 ASSI { 788} (( segid " " and resid 32 and name HN )) (( segid " " and resid 31 and name HA2 )) 3.000 1.200 1.200 peak 788 spectrum 3 weight 0.10000E+01 volume 0.10510E-02 ppm1 8.895 ppm2 3.870 CV 1 ASSI { 797} (( segid " " and resid 34 and name HN )) (( segid " " and resid 33 and name HB3 )) 3.400 1.400 1.400 peak 797 spectrum 3 weight 0.10000E+01 volume 0.10510E-02 ppm1 8.412 ppm2 4.070 CV 1 ASSI { 1506} (( segid " " and resid 35 and name HE21)) (( segid " " and resid 35 and name HB2 )) 3.100 1.200 1.200 peak 1506 spectrum 3 weight 0.10000E+01 volume 0.10510E-02 ppm1 6.690 ppm2 2.290 CV 1 ASSI { 1507} (( segid " " and resid 37 and name HN )) (( segid " " and resid 88 and name HG12)) 3.900 3.900 2.100 peak 1507 spectrum 3 weight 0.10000E+01 volume 0.10510E-02 ppm1 8.153 ppm2 1.471 CV 1 ASSI { 758} (( segid " " and resid 22 and name HN )) (( segid " " and resid 21 and name HG2 )) 4.200 2.300 1.800 peak 758 spectrum 3 weight 0.10000E+01 volume 0.10562E-02 ppm1 8.541 ppm2 2.347 CV 1 ASSI { 1922} (( segid " " and resid 29 and name HN )) (( segid " " and resid 23 and name HA2 )) 2.500 2.500 3.500 peak 1922 spectrum 3 weight 0.10000E+01 volume 0.10689E-02 ppm1 8.680 ppm2 4.361 CV 1 ASSI { 1514} (( segid " " and resid 65 and name HN )) ( segid " " and resid 66 and name HB% ) 4.000 2.000 2.000 peak 1514 spectrum 3 weight 0.10000E+01 volume 0.10737E-02 ppm1 7.898 ppm2 1.805 CV 1 ASSI { 1515} (( segid " " and resid 21 and name HN )) ( segid " " and resid 52 and name HG2%) 4.000 2.000 2.000 peak 1515 spectrum 3 weight 0.10000E+01 volume 0.10848E-02 ppm1 9.435 ppm2 0.645 CV 1 ASSI { 75} (( segid " " and resid 13 and name HN )) ( segid " " and resid 13 and name HB% ) 2.200 0.600 0.600 peak 75 spectrum 3 weight 0.10000E+01 volume 0.13414E-01 ppm1 7.704 ppm2 1.414 CV 1 ASSI { 1519} (( segid " " and resid 65 and name HN )) ( segid " " and resid 5 and name HG2%) 4.300 2.300 1.700 peak 1519 spectrum 3 weight 0.10000E+01 volume 0.11007E-02 ppm1 7.898 ppm2 0.742 CV 1 ASSI { 239} (( segid " " and resid 42 and name HN )) ( segid " " and resid 42 and name HB% ) 2.200 0.600 0.600 peak 239 spectrum 3 weight 0.10000E+01 volume 0.11019E-01 ppm1 7.493 ppm2 1.640 CV 1 ASSI { 426} (( segid " " and resid 75 and name HN )) (( segid " " and resid 75 and name HE1 )) 3.800 1.800 1.800 peak 426 spectrum 3 weight 0.10000E+01 volume 0.11071E-02 ppm1 9.941 ppm2 9.988 CV 1 ASSI { 1443} (( segid " " and resid 76 and name HN )) (( segid " " and resid 77 and name HB3 )) 3.500 1.500 1.500 peak 1443 spectrum 3 weight 0.10000E+01 volume 0.11071E-02 ppm1 9.068 ppm2 3.455 CV 1 ASSI { 1930} (( segid " " and resid 42 and name HN )) (( segid " " and resid 43 and name HB3 )) 3.900 1.900 1.900 peak 1930 spectrum 3 weight 0.10000E+01 volume 0.11214E-02 ppm1 7.494 ppm2 3.522 CV 1 ASSI { 346} (( segid " " and resid 60 and name HN )) ( segid " " and resid 60 and name HB% ) 2.300 0.600 0.600 peak 346 spectrum 3 weight 0.10000E+01 volume 0.11246E-01 ppm1 7.403 ppm2 1.575 CV 1 ASSI { 1523} (( segid " " and resid 22 and name HN )) (( segid " " and resid 31 and name HA2 )) 3.200 1.300 1.300 peak 1523 spectrum 3 weight 0.10000E+01 volume 0.11294E-02 ppm1 8.541 ppm2 3.878 CV 1 ASSI { 1524} (( segid " " and resid 73 and name HN )) (( segid " " and resid 71 and name HA )) 3.700 1.700 1.700 peak 1524 spectrum 3 weight 0.10000E+01 volume 0.11358E-02 ppm1 9.052 ppm2 4.577 CV 1 ASSI { 1529} (( segid " " and resid 30 and name HN )) (( segid " " and resid 31 and name HA2 )) 3.700 1.700 1.700 peak 1529 spectrum 3 weight 0.10000E+01 volume 0.11711E-02 ppm1 7.347 ppm2 3.864 CV 1 ASSI { 213} (( segid " " and resid 38 and name HE21)) (( segid " " and resid 38 and name HG2 )) 3.400 1.400 1.400 peak 213 spectrum 3 weight 0.10000E+01 volume 0.11711E-02 ppm1 6.737 ppm2 2.304 CV 1 ASSI { 1530} (( segid " " and resid 30 and name HN )) (( segid " " and resid 27 and name HB3 )) 3.200 1.300 1.300 peak 1530 spectrum 3 weight 0.10000E+01 volume 0.11743E-02 ppm1 7.347 ppm2 1.482 CV 1 ASSI { 844} (( segid " " and resid 45 and name HN )) (( segid " " and resid 46 and name HN )) 3.600 1.600 1.600 peak 844 spectrum 3 weight 0.10000E+01 volume 0.12014E-02 ppm1 7.835 ppm2 9.020 CV 1 ASSI { 902} (( segid " " and resid 60 and name HN )) (( segid " " and resid 59 and name HA )) 3.200 1.300 1.300 peak 902 spectrum 3 weight 0.10000E+01 volume 0.12062E-02 ppm1 7.403 ppm2 3.706 CV 1 ASSI { 1537} (( segid " " and resid 41 and name HN )) (( segid " " and resid 37 and name HA )) 3.400 1.500 1.500 peak 1537 spectrum 3 weight 0.10000E+01 volume 0.12093E-02 ppm1 9.088 ppm2 3.469 CV 1 ASSI { 1035} (( segid " " and resid 94 and name HN )) (( segid " " and resid 93 and name HB2 )) 3.100 1.200 1.200 peak 1035 spectrum 3 weight 0.10000E+01 volume 0.12221E-02 ppm1 7.634 ppm2 1.846 CV 1 ASSI { 1540} (( segid " " and resid 41 and name HN )) ( segid " " and resid 47 and name HE% ) 3.100 1.200 1.200 peak 1540 spectrum 3 weight 0.10000E+01 volume 0.12332E-02 ppm1 9.085 ppm2 7.058 CV 1 ASSI { 1541} (( segid " " and resid 66 and name HN )) ( segid " " and resid 5 and name HG2%) 2.500 2.500 3.500 peak 1541 spectrum 3 weight 0.10000E+01 volume 0.12380E-02 ppm1 9.090 ppm2 0.730 CV 1 ASSI { 1543} (( segid " " and resid 104 and name HN )) (( segid " " and resid 101 and name HA )) 3.200 1.300 1.300 peak 1543 spectrum 3 weight 0.10000E+01 volume 0.12428E-02 ppm1 8.602 ppm2 4.033 CV 1 ASSI { 884} (( segid " " and resid 54 and name HN )) (( segid " " and resid 55 and name HN )) 2.000 0.500 0.500 peak 884 spectrum 3 weight 0.10000E+01 volume 0.12455E-01 ppm1 7.016 ppm2 6.996 CV 1 ASSI { 2004} (( segid " " and resid 83 and name HN )) ( segid " " and resid 86 and name HD1%) 3.900 1.900 1.900 peak 2004 spectrum 3 weight 0.10000E+01 volume 0.12495E-02 ppm1 6.976 ppm2 0.857 CV 1 ASSI { 1973} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HG2 )) 4.000 2.000 2.000 peak 1973 spectrum 3 weight 0.10000E+01 volume 0.12495E-02 ppm1 7.788 ppm2 1.553 CV 1 ASSI { 1548} (( segid " " and resid 77 and name HN )) (( segid " " and resid 16 and name HA )) 3.500 1.500 1.500 peak 1548 spectrum 3 weight 0.10000E+01 volume 0.12527E-02 ppm1 10.962 ppm2 4.316 CV 1 ASSI { 1550} (( segid " " and resid 30 and name HN )) (( segid " " and resid 22 and name HA )) 3.600 1.700 1.700 peak 1550 spectrum 3 weight 0.10000E+01 volume 0.12670E-02 ppm1 7.346 ppm2 4.527 CV 1 ASSI { 1553} (( segid " " and resid 65 and name HN )) (( segid " " and resid 62 and name HA )) 3.200 1.300 1.300 peak 1553 spectrum 3 weight 0.10000E+01 volume 0.12925E-02 ppm1 7.898 ppm2 4.298 CV 1 ASSI { 671} (( segid " " and resid 114 and name HN )) (( segid " " and resid 114 and name HA )) 3.100 1.200 1.200 peak 671 spectrum 3 weight 0.10000E+01 volume 0.13211E-02 ppm1 8.133 ppm2 4.319 CV 1 ASSI { 1988} (( segid " " and resid 62 and name HN )) (( segid " " and resid 62 and name HG )) 3.200 1.300 1.300 peak 1988 spectrum 3 weight 0.10000E+01 volume 0.13275E-02 ppm1 9.072 ppm2 1.554 CV 1 ASSI { 1559} (( segid " " and resid 96 and name HN )) (( segid " " and resid 91 and name HA )) 3.400 1.400 1.400 peak 1559 spectrum 3 weight 0.10000E+01 volume 0.13291E-02 ppm1 7.258 ppm2 4.589 CV 1 ASSI { 416} (( segid " " and resid 74 and name HN )) (( segid " " and resid 74 and name HB3 )) 3.000 1.200 1.200 peak 416 spectrum 3 weight 0.10000E+01 volume 0.13549E-02 ppm1 8.431 ppm2 1.615 CV 1 OR { 416} (( segid " " and resid 74 and name HN )) (( segid " " and resid 74 and name HB2 )) ASSI { 1562} (( segid " " and resid 78 and name HN )) ( segid " " and resid 12 and name HG2%) 4.000 2.000 2.000 peak 1562 spectrum 3 weight 0.10000E+01 volume 0.13613E-02 ppm1 9.068 ppm2 0.798 CV 1 ASSI { 1564} (( segid " " and resid 35 and name HN )) (( segid " " and resid 32 and name HA )) 3.300 1.400 1.400 peak 1564 spectrum 3 weight 0.10000E+01 volume 0.13677E-02 ppm1 7.993 ppm2 4.846 CV 1 ASSI { 1566} (( segid " " and resid 96 and name HN )) ( segid " " and resid 114 and name HB% ) 3.900 3.900 2.100 peak 1566 spectrum 3 weight 0.10000E+01 volume 0.13708E-02 ppm1 7.256 ppm2 1.372 CV 1 ASSI { 85} (( segid " " and resid 15 and name HN )) (( segid " " and resid 15 and name HD21)) 3.200 1.300 1.300 peak 85 spectrum 3 weight 0.10000E+01 volume 0.13724E-02 ppm1 6.945 ppm2 7.360 CV 1 ASSI { 1085} (( segid " " and resid 105 and name HN )) ( segid " " and resid 104 and name HB% ) 2.200 0.600 0.600 peak 1085 spectrum 3 weight 0.10000E+01 volume 0.13756E-01 ppm1 7.727 ppm2 1.454 CV 1 ASSI { 848} (( segid " " and resid 46 and name HN )) (( segid " " and resid 47 and name HN )) 3.800 1.800 1.800 peak 848 spectrum 3 weight 0.10000E+01 volume 0.13804E-02 ppm1 9.027 ppm2 7.800 CV 1 ASSI { 128} (( segid " " and resid 21 and name HN )) (( segid " " and resid 21 and name HG2 )) 3.100 1.200 1.200 peak 128 spectrum 3 weight 0.10000E+01 volume 0.13867E-02 ppm1 9.435 ppm2 2.347 CV 1 ASSI { 1571} (( segid " " and resid 57 and name HN )) (( segid " " and resid 56 and name HD2 )) 3.000 1.100 1.100 peak 1571 spectrum 3 weight 0.10000E+01 volume 0.13919E-02 ppm1 9.004 ppm2 3.360 CV 1 ASSI { 1573} (( segid " " and resid 17 and name HN )) (( segid " " and resid 18 and name HB2 )) 3.100 3.100 2.900 peak 1573 spectrum 3 weight 0.10000E+01 volume 0.13963E-02 ppm1 7.729 ppm2 1.224 CV 1 ASSI { 1574} (( segid " " and resid 53 and name HN )) (( segid " " and resid 22 and name HA )) 3.000 1.100 1.100 peak 1574 spectrum 3 weight 0.10000E+01 volume 0.13963E-02 ppm1 9.073 ppm2 4.532 CV 1 ASSI { 1578} (( segid " " and resid 102 and name HN )) (( segid " " and resid 103 and name HA )) 3.700 1.700 1.700 peak 1578 spectrum 3 weight 0.10000E+01 volume 0.14373E-02 ppm1 8.533 ppm2 4.258 CV 1 ASSI { 183} (( segid " " and resid 35 and name HE21)) (( segid " " and resid 35 and name HB3 )) 3.400 1.400 1.400 peak 183 spectrum 3 weight 0.10000E+01 volume 0.14417E-02 ppm1 6.690 ppm2 2.637 CV 1 ASSI { 1998} (( segid " " and resid 9 and name HE22)) ( segid " " and resid 5 and name HG2%) 4.200 2.200 1.800 peak 1998 spectrum 3 weight 0.10000E+01 volume 0.14552E-02 ppm1 7.120 ppm2 0.707 CV 1 ASSI { 1580} (( segid " " and resid 57 and name HN )) (( segid " " and resid 56 and name HD3 )) 3.900 1.900 1.900 peak 1580 spectrum 3 weight 0.10000E+01 volume 0.14619E-02 ppm1 9.004 ppm2 3.861 CV 1 ASSI { 1581} (( segid " " and resid 40 and name HN )) ( segid " " and resid 41 and name HB% ) 3.800 1.800 1.800 peak 1581 spectrum 3 weight 0.10000E+01 volume 0.14687E-02 ppm1 7.681 ppm2 1.525 CV 1 ASSI { 44} (( segid " " and resid 9 and name HE21)) (( segid " " and resid 9 and name HG3 )) 2.700 0.900 0.900 peak 44 spectrum 3 weight 0.10000E+01 volume 0.14735E-02 ppm1 6.760 ppm2 2.335 CV 1 ASSI { 1572} (( segid " " and resid 105 and name HN )) (( segid " " and resid 106 and name HD3 )) 3.700 3.700 2.300 peak 1572 spectrum 3 weight 0.10000E+01 volume 0.14981E-02 ppm1 7.727 ppm2 1.686 CV 1 ASSI { 1587} (( segid " " and resid 104 and name HN )) (( segid " " and resid 17 and name HG13)) 3.500 1.600 1.600 peak 1587 spectrum 3 weight 0.10000E+01 volume 0.15049E-02 ppm1 8.602 ppm2 1.114 CV 1 ASSI { 922} (( segid " " and resid 66 and name HN )) (( segid " " and resid 65 and name HB2 )) 3.500 1.500 1.500 peak 922 spectrum 3 weight 0.10000E+01 volume 0.15073E-02 ppm1 9.097 ppm2 3.009 CV 1 ASSI { 1591} (( segid " " and resid 73 and name HN )) ( segid " " and resid 19 and name HD1%) 3.100 1.200 1.200 peak 1591 spectrum 3 weight 0.10000E+01 volume 0.15184E-02 ppm1 9.052 ppm2 0.835 CV 1 ASSI { 1914} (( segid " " and resid 9 and name HN )) ( segid " " and resid 8 and name HD1%) 3.900 1.900 1.900 peak 1914 spectrum 3 weight 0.10000E+01 volume 0.15252E-02 ppm1 8.380 ppm2 0.243 CV 1 ASSI { 1594} (( segid " " and resid 37 and name HN )) ( segid " " and resid 19 and name HD1%) 3.200 1.300 1.300 peak 1594 spectrum 3 weight 0.10000E+01 volume 0.15319E-02 ppm1 8.154 ppm2 0.861 CV 1 ASSI { 903} (( segid " " and resid 60 and name HN )) (( segid " " and resid 59 and name HB2 )) 3.900 1.900 1.900 peak 903 spectrum 3 weight 0.10000E+01 volume 0.14663E-02 ppm1 7.407 ppm2 1.685 CV 1 ASSI { 850} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HA )) 2.100 0.600 0.600 peak 850 spectrum 3 weight 0.10000E+01 volume 0.15729E-01 ppm1 7.787 ppm2 4.210 CV 1 ASSI { 1598} (( segid " " and resid 39 and name HN )) ( segid " " and resid 88 and name HG2%) 4.100 2.100 1.900 peak 1598 spectrum 3 weight 0.10000E+01 volume 0.15884E-02 ppm1 7.150 ppm2 0.943 CV 1 ASSI { 1602} (( segid " " and resid 44 and name HN )) (( segid " " and resid 42 and name HA )) 2.400 2.400 3.600 peak 1602 spectrum 3 weight 0.10000E+01 volume 0.15884E-02 ppm1 7.605 ppm2 4.261 CV 1 ASSI { 137} (( segid " " and resid 24 and name HN )) (( segid " " and resid 24 and name HA )) 3.100 1.200 1.200 peak 137 spectrum 3 weight 0.10000E+01 volume 0.15932E-02 ppm1 7.169 ppm2 4.811 CV 1 ASSI { 508} (( segid " " and resid 91 and name HN )) ( segid " " and resid 91 and name HD% ) 3.800 1.800 1.800 peak 508 spectrum 3 weight 0.10000E+01 volume 0.15976E-02 ppm1 8.745 ppm2 6.880 CV 1 ASSI { 1106} (( segid " " and resid 110 and name HN )) (( segid " " and resid 109 and name HA )) 2.100 0.600 0.600 peak 1106 spectrum 3 weight 0.10000E+01 volume 0.16211E-01 ppm1 8.472 ppm2 4.490 CV 1 ASSI { 1605} (( segid " " and resid 96 and name HN )) (( segid " " and resid 99 and name HG )) 3.200 1.300 1.300 peak 1605 spectrum 3 weight 0.10000E+01 volume 0.16223E-02 ppm1 7.255 ppm2 1.740 CV 1 ASSI { 1608} (( segid " " and resid 24 and name HN )) (( segid " " and resid 27 and name HB3 )) 3.100 1.200 1.200 peak 1608 spectrum 3 weight 0.10000E+01 volume 0.16382E-02 ppm1 7.166 ppm2 1.488 CV 1 ASSI { 941} (( segid " " and resid 73 and name HN )) (( segid " " and resid 72 and name HB2 )) 2.900 1.100 1.100 peak 941 spectrum 3 weight 0.10000E+01 volume 0.16406E-02 ppm1 9.052 ppm2 2.200 CV 1 ASSI { 339} (( segid " " and resid 59 and name HN )) (( segid " " and resid 59 and name HA )) 3.000 1.100 1.100 peak 339 spectrum 3 weight 0.10000E+01 volume 0.16787E-02 ppm1 8.189 ppm2 3.706 CV 1 ASSI { 1614} (( segid " " and resid 41 and name HN )) (( segid " " and resid 38 and name HA )) 2.900 1.100 1.100 peak 1614 spectrum 3 weight 0.10000E+01 volume 0.16994E-02 ppm1 9.088 ppm2 3.929 CV 1 ASSI { 1985} (( segid " " and resid 62 and name HN )) ( segid " " and resid 62 and name HD1%) 3.300 1.400 1.400 peak 1985 spectrum 3 weight 0.10000E+01 volume 0.17014E-02 ppm1 9.071 ppm2 0.185 CV 1 ASSI { 53} (( segid " " and resid 10 and name HN )) (( segid " " and resid 10 and name HG2 )) 3.000 1.100 1.100 peak 53 spectrum 3 weight 0.10000E+01 volume 0.17173E-02 ppm1 7.851 ppm2 1.502 CV 1 ASSI { 463} (( segid " " and resid 83 and name HN )) (( segid " " and resid 73 and name HA )) 2.700 0.900 0.900 peak 463 spectrum 3 weight 0.10000E+01 volume 0.17197E-02 ppm1 6.980 ppm2 4.714 CV 1 ASSI { 1619} (( segid " " and resid 83 and name HN )) ( segid " " and resid 86 and name HG2%) 3.900 1.900 1.900 peak 1619 spectrum 3 weight 0.10000E+01 volume 0.17356E-02 ppm1 6.980 ppm2 0.789 CV 1 ASSI { 1621} (( segid " " and resid 60 and name HN )) (( segid " " and resid 58 and name HB )) 2.300 2.300 3.700 peak 1621 spectrum 3 weight 0.10000E+01 volume 0.17491E-02 ppm1 7.402 ppm2 1.812 CV 1 ASSI { 1625} (( segid " " and resid 13 and name HN )) ( segid " " and resid 12 and name HG2%) 3.400 1.400 1.400 peak 1625 spectrum 3 weight 0.10000E+01 volume 0.17579E-02 ppm1 7.704 ppm2 0.794 CV 1 ASSI { 353} (( segid " " and resid 62 and name HN )) (( segid " " and resid 62 and name HA )) 2.800 1.000 1.000 peak 353 spectrum 3 weight 0.10000E+01 volume 0.18009E-02 ppm1 9.071 ppm2 4.300 CV 1 ASSI { 272} (( segid " " and resid 48 and name HN )) (( segid " " and resid 48 and name HA )) 3.000 1.100 1.100 peak 272 spectrum 3 weight 0.10000E+01 volume 0.18395E-02 ppm1 8.286 ppm2 4.805 CV 1 ASSI { 626} (( segid " " and resid 105 and name HN )) ( segid " " and resid 105 and name HB% ) 2.100 0.500 0.500 peak 626 spectrum 3 weight 0.10000E+01 volume 0.19099E-01 ppm1 7.727 ppm2 1.479 CV 1 ASSI { 1642} (( segid " " and resid 23 and name HN )) ( segid " " and resid 53 and name HD2%) 3.800 1.800 1.800 peak 1642 spectrum 3 weight 0.10000E+01 volume 0.19592E-02 ppm1 8.876 ppm2 1.057 CV 1 ASSI { 1056} (( segid " " and resid 99 and name HN )) (( segid " " and resid 98 and name HN )) 2.800 1.000 1.000 peak 1056 spectrum 3 weight 0.10000E+01 volume 0.20006E-02 ppm1 7.789 ppm2 6.792 CV 1 ASSI { 717} (( segid " " and resid 11 and name HN )) (( segid " " and resid 9 and name HB2 )) 2.700 2.700 3.300 peak 717 spectrum 3 weight 0.10000E+01 volume 0.79123E-02 ppm1 7.896 ppm2 1.799 CV 1 ASSI { 1945} (( segid " " and resid 76 and name HN )) (( segid " " and resid 79 and name HG3 )) 5.100 3.300 0.900 peak 1945 spectrum 3 weight 0.10000E+01 volume 0.20368E-03 ppm1 9.083 ppm2 2.287 CV 1 ASSI { 177} (( segid " " and resid 35 and name HN )) (( segid " " and resid 35 and name HE21)) 4.300 2.300 1.700 peak 177 spectrum 3 weight 0.10000E+01 volume 0.20805E-03 ppm1 7.993 ppm2 6.690 CV 1 ASSI { 1653} (( segid " " and resid 44 and name HN )) (( segid " " and resid 41 and name HN )) 4.600 2.600 1.400 peak 1653 spectrum 3 weight 0.10000E+01 volume 0.21004E-03 ppm1 7.605 ppm2 9.085 CV 1 ASSI { 516} (( segid " " and resid 92 and name HN )) (( segid " " and resid 92 and name HE22)) 6.000 4.600 0.000 peak 516 spectrum 3 weight 0.10000E+01 volume 0.21084E-03 ppm1 8.722 ppm2 7.340 CV 1 ASSI { 744} (( segid " " and resid 19 and name HN )) (( segid " " and resid 18 and name HB3 )) 4.300 2.300 1.700 peak 744 spectrum 3 weight 0.10000E+01 volume 0.26215E-03 ppm1 8.918 ppm2 1.837 CV 1 ASSI { 1658} (( segid " " and resid 91 and name HN )) ( segid " " and resid 39 and name HB% ) 3.900 1.900 1.900 peak 1658 spectrum 3 weight 0.10000E+01 volume 0.21255E-02 ppm1 8.745 ppm2 0.821 CV 1 ASSI { 1995} (( segid " " and resid 92 and name HE22)) ( segid " " and resid 88 and name HG2%) 3.100 1.200 1.200 peak 1995 spectrum 3 weight 0.10000E+01 volume 0.21318E-02 ppm1 7.350 ppm2 0.949 CV 1 ASSI { 577} (( segid " " and resid 97 and name HE21)) (( segid " " and resid 97 and name HB3 )) 4.300 2.300 1.700 peak 577 spectrum 3 weight 0.10000E+01 volume 0.21362E-03 ppm1 6.643 ppm2 2.062 CV 1 ASSI { 316} (( segid " " and resid 54 and name HE22)) (( segid " " and resid 54 and name HB3 )) 4.100 2.100 1.900 peak 316 spectrum 3 weight 0.10000E+01 volume 0.21605E-02 ppm1 7.740 ppm2 2.255 CV 1 ASSI { 1130} (( segid " " and resid 97 and name HE21)) (( segid " " and resid 98 and name HN )) 3.700 1.700 1.700 peak 1130 spectrum 3 weight 0.10000E+01 volume 0.21828E-02 ppm1 6.640 ppm2 6.816 CV 1 ASSI { 2020} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HG12)) 2.800 1.000 1.000 peak 2020 spectrum 3 weight 0.10000E+01 volume 0.22150E-02 ppm1 7.938 ppm2 1.550 CV 1 OR { 2020} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HG13)) ASSI { 1204} (( segid " " and resid 91 and name HN )) (( segid " " and resid 89 and name HN )) 4.400 2.400 1.600 peak 1204 spectrum 3 weight 0.10000E+01 volume 0.22357E-03 ppm1 8.745 ppm2 8.016 CV 1 ASSI { 575} (( segid " " and resid 97 and name HE21)) (( segid " " and resid 97 and name HB2 )) 5.000 3.200 1.000 peak 575 spectrum 3 weight 0.10000E+01 volume 0.22396E-03 ppm1 6.643 ppm2 1.928 CV 1 ASSI { 1667} (( segid " " and resid 51 and name HN )) ( segid " " and resid 52 and name HD1%) 4.900 3.000 1.100 peak 1667 spectrum 3 weight 0.10000E+01 volume 0.22436E-03 ppm1 8.895 ppm2 0.184 CV 1 ASSI { 184} (( segid " " and resid 35 and name HE22)) (( segid " " and resid 35 and name HB3 )) 3.600 1.600 1.600 peak 184 spectrum 3 weight 0.10000E+01 volume 0.22564E-02 ppm1 7.040 ppm2 2.637 CV 1 ASSI { 104} (( segid " " and resid 17 and name HN )) (( segid " " and resid 17 and name HG13)) 3.700 1.700 1.700 peak 104 spectrum 3 weight 0.10000E+01 volume 0.22659E-02 ppm1 7.729 ppm2 1.097 CV 1 ASSI { 847} (( segid " " and resid 46 and name HN )) ( segid " " and resid 104 and name HB% ) 3.100 3.100 2.900 peak 847 spectrum 3 weight 0.10000E+01 volume 0.22691E-02 ppm1 9.020 ppm2 1.441 CV 1 ASSI { 615} (( segid " " and resid 102 and name HN )) (( segid " " and resid 102 and name HG2 )) 3.600 1.600 1.600 peak 615 spectrum 3 weight 0.10000E+01 volume 0.23172E-02 ppm1 8.533 ppm2 2.342 CV 1 ASSI { 1958} (( segid " " and resid 54 and name HN )) (( segid " " and resid 54 and name HG3 )) 3.600 1.700 1.700 peak 1958 spectrum 3 weight 0.10000E+01 volume 0.23236E-02 ppm1 7.023 ppm2 2.490 CV 1 ASSI { 1678} (( segid " " and resid 79 and name HN )) ( segid " " and resid 12 and name HG2%) 3.600 1.600 1.600 peak 1678 spectrum 3 weight 0.10000E+01 volume 0.23268E-02 ppm1 7.897 ppm2 0.800 CV 1 ASSI { 139} (( segid " " and resid 24 and name HN )) (( segid " " and resid 24 and name HB3 )) 2.600 0.800 0.800 peak 139 spectrum 3 weight 0.10000E+01 volume 0.52551E-02 ppm1 7.171 ppm2 3.704 CV 1 ASSI { 1992} (( segid " " and resid 21 and name HN )) ( segid " " and resid 50 and name HG1%) 4.900 3.000 1.100 peak 1992 spectrum 3 weight 0.10000E+01 volume 0.23550E-03 ppm1 9.443 ppm2 0.457 CV 1 ASSI { 1683} (( segid " " and resid 19 and name HN )) ( segid " " and resid 49 and name HD% ) 5.600 3.900 0.400 peak 1683 spectrum 3 weight 0.10000E+01 volume 0.23550E-03 ppm1 8.922 ppm2 6.884 CV 1 ASSI { 775} (( segid " " and resid 29 and name HN )) (( segid " " and resid 30 and name HN )) 2.800 1.000 1.000 peak 775 spectrum 3 weight 0.10000E+01 volume 0.23554E-02 ppm1 8.677 ppm2 7.347 CV 1 ASSI { 1687} (( segid " " and resid 98 and name HN )) (( segid " " and resid 101 and name HN )) 4.400 2.400 1.600 peak 1687 spectrum 3 weight 0.10000E+01 volume 0.23670E-03 ppm1 6.795 ppm2 8.171 CV 1 ASSI { 1688} (( segid " " and resid 36 and name HN )) (( segid " " and resid 35 and name HB2 )) 3.000 1.100 1.100 peak 1688 spectrum 3 weight 0.10000E+01 volume 0.23872E-02 ppm1 8.023 ppm2 2.281 CV 1 ASSI { 519} (( segid " " and resid 92 and name HE21)) (( segid " " and resid 92 and name HA )) 5.300 3.500 0.700 peak 519 spectrum 3 weight 0.10000E+01 volume 0.24067E-03 ppm1 6.845 ppm2 3.894 CV 1 ASSI { 1694} (( segid " " and resid 20 and name HN )) ( segid " " and resid 18 and name HD1%) 4.800 2.900 1.200 peak 1694 spectrum 3 weight 0.10000E+01 volume 0.24306E-03 ppm1 9.261 ppm2 0.171 CV 1 ASSI { 1982} (( segid " " and resid 109 and name HN )) ( segid " " and resid 105 and name HB% ) 3.300 3.300 2.700 peak 1982 spectrum 3 weight 0.10000E+01 volume 0.24385E-02 ppm1 8.439 ppm2 1.499 CV 1 ASSI { 358} (( segid " " and resid 64 and name HN )) (( segid " " and resid 64 and name HG2 )) 3.100 1.200 1.200 peak 358 spectrum 3 weight 0.10000E+01 volume 0.37650E-02 ppm1 7.231 ppm2 1.481 CV 1 ASSI { 1679} (( segid " " and resid 54 and name HN )) ( segid " " and resid 52 and name HD1%) 5.200 3.400 0.800 peak 1679 spectrum 3 weight 0.10000E+01 volume 0.24465E-03 ppm1 7.015 ppm2 0.183 CV 1 ASSI { 904} (( segid " " and resid 60 and name HN )) (( segid " " and resid 59 and name HB3 )) 2.800 1.000 1.000 peak 904 spectrum 3 weight 0.10000E+01 volume 0.22691E-02 ppm1 7.407 ppm2 2.017 CV 1 ASSI { 1699} (( segid " " and resid 67 and name HN )) (( segid " " and resid 68 and name HA )) 4.500 2.500 1.500 peak 1699 spectrum 3 weight 0.10000E+01 volume 0.36241E-03 ppm1 7.653 ppm2 4.843 CV 1 ASSI { 1920} (( segid " " and resid 29 and name HN )) ( segid " " and resid 27 and name HD2%) 4.200 4.200 1.800 peak 1920 spectrum 3 weight 0.10000E+01 volume 0.24624E-03 ppm1 8.678 ppm2 0.853 CV 1 ASSI { 383} (( segid " " and resid 67 and name HD21)) (( segid " " and resid 67 and name HB3 )) 2.700 0.900 0.900 peak 383 spectrum 3 weight 0.10000E+01 volume 0.24863E-02 ppm1 7.511 ppm2 3.199 CV 1 ASSI { 47} (( segid " " and resid 9 and name HE22)) (( segid " " and resid 9 and name HE21)) 1.700 0.300 0.500 peak 47 spectrum 3 weight 0.10000E+01 volume 0.25277E-01 ppm1 7.120 ppm2 6.760 CV 1 ASSI { 1712} (( segid " " and resid 57 and name HN )) (( segid " " and resid 55 and name HN )) 4.800 2.900 1.200 peak 1712 spectrum 3 weight 0.10000E+01 volume 0.25380E-03 ppm1 9.000 ppm2 7.005 CV 1 ASSI { 1718} (( segid " " and resid 55 and name HN )) (( segid " " and resid 52 and name HN )) 4.500 2.500 1.500 peak 1718 spectrum 3 weight 0.10000E+01 volume 0.25818E-03 ppm1 6.984 ppm2 9.685 CV 1 ASSI { 1719} (( segid " " and resid 98 and name HN )) ( segid " " and resid 114 and name HB% ) 4.500 2.600 1.500 peak 1719 spectrum 3 weight 0.10000E+01 volume 0.25937E-03 ppm1 6.794 ppm2 1.392 CV 1 ASSI { 306} (( segid " " and resid 54 and name HN )) (( segid " " and resid 54 and name HG2 )) 3.400 1.500 1.500 peak 306 spectrum 3 weight 0.10000E+01 volume 0.25985E-02 ppm1 7.020 ppm2 2.425 CV 1 ASSI { 186} (( segid " " and resid 35 and name HE22)) (( segid " " and resid 35 and name HE21)) 1.600 0.300 0.600 peak 186 spectrum 3 weight 0.10000E+01 volume 0.25997E-01 ppm1 7.040 ppm2 6.690 CV 1 ASSI { 318} (( segid " " and resid 54 and name HE22)) (( segid " " and resid 54 and name HG2 )) 3.300 1.400 1.400 peak 318 spectrum 3 weight 0.10000E+01 volume 0.26016E-02 ppm1 7.740 ppm2 2.421 CV 1 ASSI { 110} (( segid " " and resid 18 and name HN )) (( segid " " and resid 18 and name HG )) 3.300 1.300 1.300 peak 110 spectrum 3 weight 0.10000E+01 volume 0.26430E-02 ppm1 9.335 ppm2 0.849 CV 1 ASSI { 1722} (( segid " " and resid 35 and name HN )) (( segid " " and resid 33 and name HB3 )) 4.700 2.700 1.300 peak 1722 spectrum 3 weight 0.10000E+01 volume 0.26494E-03 ppm1 7.989 ppm2 4.088 CV 1 ASSI { 1725} (( segid " " and resid 85 and name HN )) (( segid " " and resid 83 and name HN )) 4.400 2.400 1.600 peak 1725 spectrum 3 weight 0.10000E+01 volume 0.26574E-03 ppm1 8.260 ppm2 6.990 CV 1 ASSI { 1728} (( segid " " and resid 58 and name HN )) (( segid " " and resid 59 and name HA )) 4.700 2.800 1.300 peak 1728 spectrum 3 weight 0.10000E+01 volume 0.26653E-03 ppm1 7.732 ppm2 3.715 CV 1 ASSI { 1731} (( segid " " and resid 74 and name HN )) (( segid " " and resid 82 and name HA2 )) 4.600 2.700 1.400 peak 1731 spectrum 3 weight 0.10000E+01 volume 0.26892E-03 ppm1 8.438 ppm2 3.848 CV 1 ASSI { 1735} (( segid " " and resid 48 and name HN )) (( segid " " and resid 49 and name HA )) 4.500 2.500 1.500 peak 1735 spectrum 3 weight 0.10000E+01 volume 0.27250E-03 ppm1 8.286 ppm2 5.785 CV 1 ASSI { 1940} (( segid " " and resid 49 and name HN )) ( segid " " and resid 47 and name HE% ) 4.700 2.800 1.300 peak 1940 spectrum 3 weight 0.10000E+01 volume 0.27290E-03 ppm1 8.276 ppm2 7.076 CV 1 ASSI { 1736} (( segid " " and resid 92 and name HN )) ( segid " " and resid 91 and name HE% ) 4.900 3.100 1.100 peak 1736 spectrum 3 weight 0.10000E+01 volume 0.27329E-03 ppm1 8.719 ppm2 6.727 CV 1 ASSI { 784} (( segid " " and resid 31 and name HN )) (( segid " " and resid 30 and name HB3 )) 4.200 2.200 1.800 peak 784 spectrum 3 weight 0.10000E+01 volume 0.27409E-03 ppm1 8.980 ppm2 3.435 CV 1 ASSI { 1738} (( segid " " and resid 97 and name HN )) (( segid " " and resid 94 and name HN )) 4.600 2.700 1.400 peak 1738 spectrum 3 weight 0.10000E+01 volume 0.27488E-03 ppm1 11.410 ppm2 7.641 CV 1 ASSI { 960} (( segid " " and resid 77 and name HN )) (( segid " " and resid 76 and name HB )) 4.700 2.700 1.300 peak 960 spectrum 3 weight 0.10000E+01 volume 0.27568E-03 ppm1 10.962 ppm2 1.841 CV 1 ASSI { 1967} (( segid " " and resid 9 and name HE21)) ( segid " " and resid 12 and name HD1%) 4.900 3.000 1.100 peak 1967 spectrum 3 weight 0.10000E+01 volume 0.27846E-03 ppm1 6.760 ppm2 -0.332 CV 1 ASSI { 573} (( segid " " and resid 97 and name HE21)) (( segid " " and resid 97 and name HA )) 5.100 3.200 0.900 peak 573 spectrum 3 weight 0.10000E+01 volume 0.27846E-03 ppm1 6.643 ppm2 3.817 CV 1 ASSI { 1742} (( segid " " and resid 15 and name HN )) (( segid " " and resid 16 and name HA )) 4.300 2.300 1.700 peak 1742 spectrum 3 weight 0.10000E+01 volume 0.27926E-03 ppm1 6.945 ppm2 4.316 CV 1 ASSI { 1113} (( segid " " and resid 111 and name HN )) (( segid " " and resid 110 and name HB3 )) 3.200 1.300 1.300 peak 1113 spectrum 3 weight 0.10000E+01 volume 0.27978E-02 ppm1 8.384 ppm2 2.080 CV 1 ASSI { 1744} (( segid " " and resid 38 and name HE21)) ( segid " " and resid 37 and name HG2%) 4.500 2.500 1.500 peak 1744 spectrum 3 weight 0.10000E+01 volume 0.28005E-03 ppm1 6.737 ppm2 1.044 CV 1 ASSI { 1745} (( segid " " and resid 48 and name HN )) (( segid " " and resid 18 and name HN )) 4.300 2.400 1.700 peak 1745 spectrum 3 weight 0.10000E+01 volume 0.28005E-03 ppm1 8.283 ppm2 9.330 CV 1 ASSI { 1748} (( segid " " and resid 47 and name HN )) ( segid " " and resid 40 and name HD1%) 4.600 2.600 1.400 peak 1748 spectrum 3 weight 0.10000E+01 volume 0.28204E-03 ppm1 7.788 ppm2 0.302 CV 1 ASSI { 1750} (( segid " " and resid 60 and name HN )) ( segid " " and resid 58 and name HG2%) 4.500 2.500 1.500 peak 1750 spectrum 3 weight 0.10000E+01 volume 0.28324E-03 ppm1 7.403 ppm2 0.796 CV 1 ASSI { 1753} (( segid " " and resid 27 and name HN )) (( segid " " and resid 24 and name HA )) 4.400 2.500 1.600 peak 1753 spectrum 3 weight 0.10000E+01 volume 0.28403E-03 ppm1 7.256 ppm2 4.839 CV 1 ASSI { 1754} (( segid " " and resid 91 and name HN )) (( segid " " and resid 93 and name HB3 )) 5.200 3.300 0.800 peak 1754 spectrum 3 weight 0.10000E+01 volume 0.28563E-03 ppm1 8.745 ppm2 1.895 CV 1 ASSI { 521} (( segid " " and resid 92 and name HE21)) (( segid " " and resid 92 and name HB2 )) 5.000 3.100 1.000 peak 521 spectrum 3 weight 0.10000E+01 volume 0.28563E-03 ppm1 6.845 ppm2 2.172 CV 1 ASSI { 1757} (( segid " " and resid 54 and name HE21)) ( segid " " and resid 52 and name HG2%) 5.000 3.100 1.000 peak 1757 spectrum 3 weight 0.10000E+01 volume 0.28602E-03 ppm1 6.804 ppm2 0.651 CV 1 ASSI { 1759} (( segid " " and resid 92 and name HN )) (( segid " " and resid 93 and name HG3 )) 5.600 4.000 0.400 peak 1759 spectrum 3 weight 0.10000E+01 volume 0.28642E-03 ppm1 8.722 ppm2 1.980 CV 1 ASSI { 381} (( segid " " and resid 67 and name HD21)) (( segid " " and resid 67 and name HB2 )) 2.600 0.900 0.900 peak 381 spectrum 3 weight 0.10000E+01 volume 0.28881E-02 ppm1 7.507 ppm2 2.717 CV 1 ASSI { 1760} (( segid " " and resid 51 and name HN )) (( segid " " and resid 55 and name HD22)) 4.200 2.200 1.800 peak 1760 spectrum 3 weight 0.10000E+01 volume 0.28921E-03 ppm1 8.899 ppm2 7.467 CV 1 ASSI { 1761} (( segid " " and resid 104 and name HN )) (( segid " " and resid 100 and name HN )) 3.100 3.100 2.900 peak 1761 spectrum 3 weight 0.10000E+01 volume 0.28921E-03 ppm1 8.606 ppm2 9.035 CV 1 ASSI { 90} (( segid " " and resid 15 and name HD22)) (( segid " " and resid 15 and name HA )) 4.700 2.700 1.300 peak 90 spectrum 3 weight 0.10000E+01 volume 0.29199E-03 ppm1 8.679 ppm2 5.156 CV 1 ASSI { 537} (( segid " " and resid 93 and name HN )) (( segid " " and resid 93 and name HG2 )) 2.400 0.700 0.700 peak 537 spectrum 3 weight 0.10000E+01 volume 0.29331E-02 ppm1 7.492 ppm2 1.775 CV 1 ASSI { 1768} (( segid " " and resid 55 and name HN )) (( segid " " and resid 56 and name HA )) 4.200 2.200 1.800 peak 1768 spectrum 3 weight 0.10000E+01 volume 0.29556E-03 ppm1 6.987 ppm2 4.265 CV 1 ASSI { 1763} (( segid " " and resid 105 and name HN )) (( segid " " and resid 102 and name HB3 )) 3.100 3.100 2.900 peak 1763 spectrum 3 weight 0.10000E+01 volume 0.29635E-03 ppm1 7.727 ppm2 2.193 CV 1 ASSI { 1771} (( segid " " and resid 58 and name HN )) (( segid " " and resid 59 and name HB2 )) 3.300 3.300 2.700 peak 1771 spectrum 3 weight 0.10000E+01 volume 0.29694E-02 ppm1 7.732 ppm2 1.694 CV 1 ASSI { 805} (( segid " " and resid 37 and name HN )) (( segid " " and resid 36 and name HN )) 2.600 0.800 0.800 peak 805 spectrum 3 weight 0.10000E+01 volume 0.29828E-02 ppm1 8.155 ppm2 8.009 CV 1 ASSI { 1773} (( segid " " and resid 54 and name HE22)) ( segid " " and resid 52 and name HG2%) 5.100 3.300 0.900 peak 1773 spectrum 3 weight 0.10000E+01 volume 0.29916E-03 ppm1 7.743 ppm2 0.654 CV 1 ASSI { 1776} (( segid " " and resid 91 and name HN )) (( segid " " and resid 93 and name HN )) 4.200 2.200 1.800 peak 1776 spectrum 3 weight 0.10000E+01 volume 0.30234E-03 ppm1 8.745 ppm2 7.482 CV 1 ASSI { 1779} (( segid " " and resid 27 and name HN )) (( segid " " and resid 26 and name HB2 )) 3.100 1.200 1.200 peak 1779 spectrum 3 weight 0.10000E+01 volume 0.30416E-02 ppm1 7.258 ppm2 1.669 CV 1 ASSI { 883} (( segid " " and resid 54 and name HN )) (( segid " " and resid 53 and name HB3 )) 3.000 1.100 1.100 peak 883 spectrum 3 weight 0.10000E+01 volume 0.30460E-02 ppm1 7.017 ppm2 2.452 CV 1 ASSI { 1815} (( segid " " and resid 71 and name HN )) ( segid " " and resid 52 and name HD1%) 4.900 3.100 1.100 peak 1815 spectrum 3 weight 0.10000E+01 volume 0.30471E-03 ppm1 8.685 ppm2 0.179 CV 1 ASSI { 1783} (( segid " " and resid 24 and name HN )) (( segid " " and resid 29 and name HB2 )) 4.800 2.900 1.200 peak 1783 spectrum 3 weight 0.10000E+01 volume 0.30591E-03 ppm1 7.165 ppm2 3.393 CV 1 ASSI { 1784} (( segid " " and resid 84 and name HN )) (( segid " " and resid 68 and name HE1 )) 4.100 2.100 1.900 peak 1784 spectrum 3 weight 0.10000E+01 volume 0.30670E-03 ppm1 8.785 ppm2 9.542 CV 1 ASSI { 1925} (( segid " " and resid 38 and name HN )) ( segid " " and resid 37 and name HG2%) 3.200 1.200 1.200 peak 1925 spectrum 3 weight 0.10000E+01 volume 0.30687E-02 ppm1 7.737 ppm2 1.051 CV 1 ASSI { 1939} (( segid " " and resid 49 and name HN )) ( segid " " and resid 50 and name HG1%) 4.800 2.900 1.200 peak 1939 spectrum 3 weight 0.10000E+01 volume 0.30752E-03 ppm1 8.271 ppm2 0.472 CV 1 ASSI { 425} (( segid " " and resid 75 and name HN )) (( segid " " and resid 75 and name HE3 )) 4.900 3.100 1.100 peak 425 spectrum 3 weight 0.10000E+01 volume 0.30752E-03 ppm1 9.937 ppm2 6.999 CV 1 ASSI { 1953} (( segid " " and resid 87 and name HN )) (( segid " " and resid 91 and name HN )) 4.300 2.400 1.700 peak 1953 spectrum 3 weight 0.10000E+01 volume 0.32301E-03 ppm1 7.807 ppm2 8.762 CV 1 ASSI { 762} (( segid " " and resid 23 and name HN )) (( segid " " and resid 54 and name HB2 )) 4.000 2.000 2.000 peak 762 spectrum 3 weight 0.10000E+01 volume 0.30790E-03 ppm1 8.884 ppm2 1.779 CV 1 ASSI { 1788} (( segid " " and resid 46 and name HN )) (( segid " " and resid 17 and name HG13)) 4.100 2.100 1.900 peak 1788 spectrum 3 weight 0.10000E+01 volume 0.31266E-03 ppm1 9.020 ppm2 1.106 CV 1 ASSI { 1789} (( segid " " and resid 66 and name HN )) ( segid " " and resid 65 and name HE% ) 4.300 2.300 1.700 peak 1789 spectrum 3 weight 0.10000E+01 volume 0.31348E-03 ppm1 9.091 ppm2 6.627 CV 1 ASSI { 507} (( segid " " and resid 91 and name HN )) ( segid " " and resid 91 and name HE% ) 5.200 3.400 0.800 peak 507 spectrum 3 weight 0.10000E+01 volume 0.31386E-03 ppm1 8.745 ppm2 6.727 CV 1 ASSI { 1794} (( segid " " and resid 58 and name HN )) (( segid " " and resid 52 and name HA )) 5.100 3.200 0.900 peak 1794 spectrum 3 weight 0.10000E+01 volume 0.31468E-03 ppm1 7.732 ppm2 3.850 CV 1 ASSI { 1039} (( segid " " and resid 95 and name HN )) (( segid " " and resid 94 and name HA1 )) 2.800 1.000 1.000 peak 1039 spectrum 3 weight 0.10000E+01 volume 0.31503E-02 ppm1 7.896 ppm2 3.679 CV 1 ASSI { 1795} (( segid " " and resid 93 and name HN )) (( segid " " and resid 90 and name HN )) 4.300 2.300 1.700 peak 1795 spectrum 3 weight 0.10000E+01 volume 0.31784E-03 ppm1 7.493 ppm2 8.845 CV 1 ASSI { 1796} (( segid " " and resid 14 and name HN )) (( segid " " and resid 15 and name HA )) 4.700 2.800 1.300 peak 1796 spectrum 3 weight 0.10000E+01 volume 0.31825E-03 ppm1 7.999 ppm2 5.166 CV 1 ASSI { 522} (( segid " " and resid 92 and name HE22)) (( segid " " and resid 92 and name HB2 )) 4.800 2.900 1.200 peak 522 spectrum 3 weight 0.10000E+01 volume 0.31944E-03 ppm1 7.340 ppm2 2.172 CV 1 ASSI { 249} (( segid " " and resid 45 and name HN )) ( segid " " and resid 104 and name HB% ) 3.000 3.000 3.000 peak 249 spectrum 3 weight 0.10000E+01 volume 0.32090E-02 ppm1 7.837 ppm2 1.441 CV 1 ASSI { 1804} (( segid " " and resid 52 and name HN )) (( segid " " and resid 53 and name HG )) 5.400 3.700 0.600 peak 1804 spectrum 3 weight 0.10000E+01 volume 0.32421E-03 ppm1 9.694 ppm2 1.639 CV 1 ASSI { 1951} (( segid " " and resid 75 and name HN )) (( segid " " and resid 18 and name HB3 )) 4.400 2.500 1.600 peak 1951 spectrum 3 weight 0.10000E+01 volume 0.32462E-03 ppm1 9.941 ppm2 1.844 CV 1 ASSI { 864} (( segid " " and resid 50 and name HN )) (( segid " " and resid 49 and name HA )) 2.600 0.800 0.800 peak 864 spectrum 3 weight 0.10000E+01 volume 0.32497E-02 ppm1 8.146 ppm2 5.805 CV 1 ASSI { 1805} (( segid " " and resid 83 and name HN )) (( segid " " and resid 86 and name HG12)) 4.700 2.800 1.300 peak 1805 spectrum 3 weight 0.10000E+01 volume 0.32582E-03 ppm1 6.980 ppm2 1.210 CV 1 ASSI { 1806} (( segid " " and resid 89 and name HN )) (( segid " " and resid 87 and name HA )) 4.200 2.200 1.800 peak 1806 spectrum 3 weight 0.10000E+01 volume 0.32582E-03 ppm1 8.016 ppm2 3.334 CV 1 ASSI { 443} (( segid " " and resid 79 and name HN )) (( segid " " and resid 79 and name HA )) 2.700 0.900 0.900 peak 443 spectrum 3 weight 0.10000E+01 volume 0.32587E-02 ppm1 7.897 ppm2 4.767 CV 1 ASSI { 212} (( segid " " and resid 38 and name HE22)) (( segid " " and resid 38 and name HB3 )) 6.000 6.000 0.000 peak 212 spectrum 3 weight 0.10000E+01 volume 0.32620E-04 ppm1 7.383 ppm2 2.045 CV 1 ASSI { 851} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HG3 )) 3.400 1.400 1.400 peak 851 spectrum 3 weight 0.10000E+01 volume 0.32812E-02 ppm1 7.787 ppm2 1.741 CV 1 ASSI { 1811} (( segid " " and resid 54 and name HN )) ( segid " " and resid 52 and name HG2%) 4.900 3.000 1.100 peak 1811 spectrum 3 weight 0.10000E+01 volume 0.32859E-03 ppm1 7.012 ppm2 0.634 CV 1 ASSI { 759} (( segid " " and resid 22 and name HN )) (( segid " " and resid 23 and name HN )) 4.400 2.400 1.600 peak 759 spectrum 3 weight 0.10000E+01 volume 0.33017E-03 ppm1 8.541 ppm2 8.876 CV 1 ASSI { 1813} (( segid " " and resid 78 and name HN )) (( segid " " and resid 75 and name HE3 )) 4.700 2.700 1.300 peak 1813 spectrum 3 weight 0.10000E+01 volume 0.33017E-03 ppm1 9.067 ppm2 7.005 CV 1 ASSI { 1962} (( segid " " and resid 40 and name HN )) ( segid " " and resid 91 and name HD% ) 4.400 2.500 1.600 peak 1962 spectrum 3 weight 0.10000E+01 volume 0.33257E-03 ppm1 7.682 ppm2 6.870 CV 1 ASSI { 1819} (( segid " " and resid 57 and name HN )) (( segid " " and resid 59 and name HB3 )) 2.800 2.800 3.200 peak 1819 spectrum 3 weight 0.10000E+01 volume 0.33356E-02 ppm1 9.004 ppm2 2.045 CV 1 ASSI { 1002} (( segid " " and resid 87 and name HN )) (( segid " " and resid 86 and name HA )) 2.800 1.000 1.000 peak 1002 spectrum 3 weight 0.10000E+01 volume 0.33356E-02 ppm1 7.790 ppm2 3.923 CV 1 ASSI { 1820} (( segid " " and resid 23 and name HN )) (( segid " " and resid 30 and name HB2 )) 4.700 2.700 1.300 peak 1820 spectrum 3 weight 0.10000E+01 volume 0.33377E-03 ppm1 8.876 ppm2 2.865 CV 1 ASSI { 342} (( segid " " and resid 59 and name HN )) (( segid " " and resid 55 and name HB2 )) 3.900 1.900 1.900 peak 342 spectrum 3 weight 0.10000E+01 volume 0.33654E-03 ppm1 8.189 ppm2 2.297 CV 1 ASSI { 1822} (( segid " " and resid 104 and name HN )) (( segid " " and resid 102 and name HB3 )) 3.100 3.100 2.900 peak 1822 spectrum 3 weight 0.10000E+01 volume 0.33695E-03 ppm1 8.603 ppm2 2.223 CV 1 ASSI { 1003} (( segid " " and resid 87 and name HN )) (( segid " " and resid 86 and name HB )) 2.500 0.800 0.800 peak 1003 spectrum 3 weight 0.10000E+01 volume 0.33762E-02 ppm1 7.794 ppm2 1.603 CV 1 ASSI { 940} (( segid " " and resid 73 and name HN )) (( segid " " and resid 72 and name HA )) 2.400 0.700 0.700 peak 940 spectrum 3 weight 0.10000E+01 volume 0.33806E-02 ppm1 9.055 ppm2 5.429 CV 1 ASSI { 1824} (( segid " " and resid 13 and name HN )) ( segid " " and resid 18 and name HD2%) 4.900 3.000 1.100 peak 1824 spectrum 3 weight 0.10000E+01 volume 0.33894E-03 ppm1 7.705 ppm2 0.500 CV 1 ASSI { 1828} (( segid " " and resid 114 and name HN )) (( segid " " and resid 115 and name HB2 )) 4.600 2.600 1.400 peak 1828 spectrum 3 weight 0.10000E+01 volume 0.34172E-03 ppm1 8.133 ppm2 1.897 CV 1 ASSI { 1829} (( segid " " and resid 52 and name HN )) ( segid " " and resid 49 and name HD% ) 3.000 3.000 3.000 peak 1829 spectrum 3 weight 0.10000E+01 volume 0.34251E-03 ppm1 9.687 ppm2 6.892 CV 1 ASSI { 1832} (( segid " " and resid 34 and name HN )) (( segid " " and resid 32 and name HB3 )) 4.200 2.200 1.800 peak 1832 spectrum 3 weight 0.10000E+01 volume 0.34411E-03 ppm1 8.413 ppm2 3.450 CV 1 ASSI { 1836} (( segid " " and resid 58 and name HN )) (( segid " " and resid 56 and name HA )) 4.200 2.200 1.800 peak 1836 spectrum 3 weight 0.10000E+01 volume 0.34528E-03 ppm1 7.733 ppm2 4.271 CV 1 ASSI { 1942} (( segid " " and resid 49 and name HN )) (( segid " " and resid 19 and name HN )) 4.500 2.600 1.500 peak 1942 spectrum 3 weight 0.10000E+01 volume 0.34689E-03 ppm1 8.274 ppm2 8.906 CV 1 ASSI { 1840} (( segid " " and resid 114 and name HN )) (( segid " " and resid 115 and name HB3 )) 4.600 2.600 1.400 peak 1840 spectrum 3 weight 0.10000E+01 volume 0.34768E-03 ppm1 8.133 ppm2 2.029 CV 1 ASSI { 1841} (( segid " " and resid 60 and name HN )) ( segid " " and resid 70 and name HG2%) 4.600 2.700 1.400 peak 1841 spectrum 3 weight 0.10000E+01 volume 0.26374E-03 ppm1 7.405 ppm2 0.957 CV 1 ASSI { 815} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HB2 )) 2.600 0.800 0.800 peak 815 spectrum 3 weight 0.10000E+01 volume 0.31865E-02 ppm1 7.152 ppm2 2.006 CV 1 ASSI { 190} (( segid " " and resid 36 and name HN )) (( segid " " and resid 36 and name HA )) 2.500 0.800 0.800 peak 190 spectrum 3 weight 0.10000E+01 volume 0.34934E-02 ppm1 8.023 ppm2 3.915 CV 1 ASSI { 1842} (( segid " " and resid 39 and name HN )) ( segid " " and resid 41 and name HB% ) 4.400 2.500 1.600 peak 1842 spectrum 3 weight 0.10000E+01 volume 0.35008E-03 ppm1 7.150 ppm2 1.521 CV 1 ASSI { 1843} (( segid " " and resid 54 and name HN )) (( segid " " and resid 23 and name HN )) 4.200 2.200 1.800 peak 1843 spectrum 3 weight 0.10000E+01 volume 0.35008E-03 ppm1 7.017 ppm2 8.887 CV 1 ASSI { 1844} (( segid " " and resid 44 and name HN )) (( segid " " and resid 45 and name HA )) 4.300 2.300 1.700 peak 1844 spectrum 3 weight 0.10000E+01 volume 0.35046E-03 ppm1 7.607 ppm2 4.884 CV 1 ASSI { 1131} (( segid " " and resid 101 and name HN )) (( segid " " and resid 97 and name HN )) 3.000 3.000 3.000 peak 1131 spectrum 3 weight 0.10000E+01 volume 0.35046E-03 ppm1 8.196 ppm2 11.404 CV 1 ASSI { 899} (( segid " " and resid 59 and name HN )) (( segid " " and resid 58 and name HB )) 2.600 0.800 0.800 peak 899 spectrum 3 weight 0.10000E+01 volume 0.35119E-02 ppm1 8.189 ppm2 1.829 CV 1 ASSI { 22} (( segid " " and resid 8 and name HN )) (( segid " " and resid 8 and name HB )) 2.600 0.800 0.800 peak 22 spectrum 3 weight 0.10000E+01 volume 0.35297E-02 ppm1 7.937 ppm2 1.453 CV 1 ASSI { 1846} (( segid " " and resid 92 and name HE21)) (( segid " " and resid 89 and name HA )) 3.000 3.000 3.000 peak 1846 spectrum 3 weight 0.10000E+01 volume 0.35364E-03 ppm1 6.842 ppm2 4.099 CV 1 ASSI { 1847} (( segid " " and resid 103 and name HN )) (( segid " " and resid 101 and name HB2 )) 4.900 2.900 1.100 peak 1847 spectrum 3 weight 0.10000E+01 volume 0.35364E-03 ppm1 8.138 ppm2 1.916 CV 1 ASSI { 1849} (( segid " " and resid 67 and name HN )) ( segid " " and resid 80 and name HD2%) 4.200 2.300 1.800 peak 1849 spectrum 3 weight 0.10000E+01 volume 0.35446E-03 ppm1 7.649 ppm2 0.320 CV 1 ASSI { 1851} (( segid " " and resid 18 and name HN )) (( segid " " and resid 77 and name HN )) 4.300 2.400 1.700 peak 1851 spectrum 3 weight 0.10000E+01 volume 0.35525E-03 ppm1 9.338 ppm2 10.962 CV 1 ASSI { 1850} (( segid " " and resid 19 and name HN )) ( segid " " and resid 40 and name HD1%) 4.400 2.500 1.600 peak 1850 spectrum 3 weight 0.10000E+01 volume 0.35525E-03 ppm1 8.922 ppm2 0.279 CV 1 ASSI { 1853} (( segid " " and resid 20 and name HN )) (( segid " " and resid 75 and name HN )) 4.600 2.600 1.400 peak 1853 spectrum 3 weight 0.10000E+01 volume 0.35762E-03 ppm1 9.268 ppm2 9.935 CV 1 ASSI { 754} (( segid " " and resid 21 and name HN )) (( segid " " and resid 22 and name HN )) 4.300 2.300 1.700 peak 754 spectrum 3 weight 0.10000E+01 volume 0.36121E-03 ppm1 9.437 ppm2 8.519 CV 1 ASSI { 1858} (( segid " " and resid 45 and name HN )) (( segid " " and resid 17 and name HG13)) 4.100 2.100 1.900 peak 1858 spectrum 3 weight 0.10000E+01 volume 0.36241E-03 ppm1 7.837 ppm2 1.102 CV 1 ASSI { 1941} (( segid " " and resid 49 and name HN )) ( segid " " and resid 47 and name HD% ) 4.100 2.200 1.900 peak 1941 spectrum 3 weight 0.10000E+01 volume 0.36241E-03 ppm1 8.276 ppm2 7.259 CV 1 ASSI { 989} (( segid " " and resid 84 and name HN )) (( segid " " and resid 73 and name HA )) 3.200 1.300 1.300 peak 989 spectrum 3 weight 0.10000E+01 volume 0.36340E-02 ppm1 8.782 ppm2 4.714 CV 1 ASSI { 182} (( segid " " and resid 35 and name HE22)) (( segid " " and resid 35 and name HA )) 5.100 3.300 0.900 peak 182 spectrum 3 weight 0.10000E+01 volume 0.36361E-03 ppm1 7.040 ppm2 3.919 CV 1 ASSI { 1863} (( segid " " and resid 57 and name HN )) ( segid " " and resid 58 and name HG2%) 5.000 3.200 1.000 peak 1863 spectrum 3 weight 0.10000E+01 volume 0.36478E-03 ppm1 9.004 ppm2 0.796 CV 1 ASSI { 349} (( segid " " and resid 61 and name HN )) (( segid " " and resid 61 and name HB2 )) 2.500 0.800 0.800 peak 349 spectrum 3 weight 0.10000E+01 volume 0.36519E-02 ppm1 7.787 ppm2 1.753 CV 1 ASSI { 1868} (( segid " " and resid 92 and name HN )) (( segid " " and resid 93 and name HA )) 4.700 2.700 1.300 peak 1868 spectrum 3 weight 0.10000E+01 volume 0.36837E-03 ppm1 8.722 ppm2 4.456 CV 1 ASSI { 1870} (( segid " " and resid 92 and name HN )) (( segid " " and resid 94 and name HN )) 4.100 2.100 1.900 peak 1870 spectrum 3 weight 0.10000E+01 volume 0.36837E-03 ppm1 8.722 ppm2 7.634 CV 1 ASSI { 386} (( segid " " and resid 67 and name HD22)) (( segid " " and resid 67 and name HD21)) 1.700 0.300 0.500 peak 386 spectrum 3 weight 0.10000E+01 volume 0.37226E-01 ppm1 6.791 ppm2 7.500 CV 1 ASSI { 1875} (( segid " " and resid 24 and name HN )) (( segid " " and resid 29 and name HA )) 2.900 2.900 3.100 peak 1875 spectrum 3 weight 0.10000E+01 volume 0.37334E-02 ppm1 7.166 ppm2 4.633 CV 1 ASSI { 1879} (( segid " " and resid 17 and name HN )) ( segid " " and resid 18 and name HD1%) 4.400 2.400 1.600 peak 1879 spectrum 3 weight 0.10000E+01 volume 0.37591E-03 ppm1 7.729 ppm2 0.173 CV 1 ASSI { 879} (( segid " " and resid 53 and name HN )) (( segid " " and resid 54 and name HN )) 2.400 0.700 0.700 peak 879 spectrum 3 weight 0.10000E+01 volume 0.37606E-02 ppm1 9.073 ppm2 7.001 CV 1 ASSI { 1179} (( segid " " and resid 23 and name HN )) (( segid " " and resid 52 and name HN )) 4.100 2.100 1.900 peak 1179 spectrum 3 weight 0.10000E+01 volume 0.37673E-03 ppm1 8.876 ppm2 9.678 CV 1 ASSI { 1145} (( segid " " and resid 60 and name HN )) ( segid " " and resid 62 and name HD1%) 4.600 2.700 1.400 peak 1145 spectrum 3 weight 0.10000E+01 volume 0.37673E-03 ppm1 7.403 ppm2 0.179 CV 1 ASSI { 1880} (( segid " " and resid 78 and name HN )) ( segid " " and resid 76 and name HG2%) 4.600 2.600 1.400 peak 1880 spectrum 3 weight 0.10000E+01 volume 0.37673E-03 ppm1 9.068 ppm2 0.974 CV 1 ASSI { 1882} (( segid " " and resid 44 and name HN )) (( segid " " and resid 97 and name HB3 )) 3.800 1.800 1.800 peak 1882 spectrum 3 weight 0.10000E+01 volume 0.37793E-03 ppm1 7.606 ppm2 2.059 CV 1 ASSI { 1798} (( segid " " and resid 102 and name HN )) (( segid " " and resid 105 and name HN )) 4.100 2.100 1.900 peak 1798 spectrum 3 weight 0.10000E+01 volume 0.37872E-03 ppm1 8.538 ppm2 7.727 CV 1 ASSI { 761} (( segid " " and resid 23 and name HN )) (( segid " " and resid 22 and name HA )) 2.500 0.800 0.800 peak 761 spectrum 3 weight 0.10000E+01 volume 0.37875E-02 ppm1 8.876 ppm2 4.527 CV 1 ASSI { 1886} (( segid " " and resid 37 and name HN )) (( segid " " and resid 35 and name HB2 )) 4.500 2.500 1.500 peak 1886 spectrum 3 weight 0.10000E+01 volume 0.38191E-03 ppm1 8.154 ppm2 2.286 CV 1 ASSI { 1887} (( segid " " and resid 65 and name HN )) (( segid " " and resid 63 and name HA )) 4.000 2.000 2.000 peak 1887 spectrum 3 weight 0.10000E+01 volume 0.38229E-03 ppm1 7.898 ppm2 4.503 CV 1 ASSI { 313} (( segid " " and resid 54 and name HE21)) (( segid " " and resid 54 and name HB2 )) 5.200 3.300 0.800 peak 313 spectrum 3 weight 0.10000E+01 volume 0.38269E-03 ppm1 6.804 ppm2 1.799 CV 1 ASSI { 598} (( segid " " and resid 100 and name HN )) (( segid " " and resid 100 and name HB )) 2.600 0.800 0.800 peak 598 spectrum 3 weight 0.10000E+01 volume 0.38506E-02 ppm1 9.035 ppm2 2.134 CV 1 ASSI { 749} (( segid " " and resid 20 and name HN )) (( segid " " and resid 21 and name HN )) 4.400 2.400 1.600 peak 749 spectrum 3 weight 0.10000E+01 volume 0.38588E-03 ppm1 9.268 ppm2 9.435 CV 1 ASSI { 1890} (( segid " " and resid 46 and name HN )) (( segid " " and resid 111 and name HB3 )) 2.000 2.000 4.000 peak 1890 spectrum 3 weight 0.10000E+01 volume 0.38600E-02 ppm1 9.020 ppm2 2.070 CV 1 ASSI { 952} (( segid " " and resid 75 and name HN )) (( segid " " and resid 76 and name HN )) 4.400 2.400 1.600 peak 952 spectrum 3 weight 0.10000E+01 volume 0.38667E-03 ppm1 9.941 ppm2 9.083 CV 1 ASSI { 1891} (( segid " " and resid 96 and name HN )) (( segid " " and resid 97 and name HA )) 4.600 2.600 1.400 peak 1891 spectrum 3 weight 0.10000E+01 volume 0.38667E-03 ppm1 7.262 ppm2 3.815 CV 1 ASSI { 1120} (( segid " " and resid 114 and name HN )) (( segid " " and resid 113 and name HB2 )) 3.600 1.600 1.600 peak 1120 spectrum 3 weight 0.10000E+01 volume 0.38787E-03 ppm1 8.133 ppm2 2.582 CV 1 ASSI { 209} (( segid " " and resid 38 and name HE21)) (( segid " " and resid 38 and name HB2 )) 4.800 2.800 1.200 peak 209 spectrum 3 weight 0.10000E+01 volume 0.38907E-03 ppm1 6.737 ppm2 2.014 CV 1 ASSI { 1896} (( segid " " and resid 88 and name HN )) (( segid " " and resid 89 and name HA )) 4.600 2.700 1.400 peak 1896 spectrum 3 weight 0.10000E+01 volume 0.38907E-03 ppm1 8.472 ppm2 4.091 CV 1 ASSI { 1897} (( segid " " and resid 57 and name HN )) (( segid " " and resid 55 and name HB3 )) 3.900 1.900 1.900 peak 1897 spectrum 3 weight 0.10000E+01 volume 0.38945E-03 ppm1 9.004 ppm2 2.483 CV 1 ASSI { 36} (( segid " " and resid 9 and name HE21)) (( segid " " and resid 9 and name HA )) 4.900 3.000 1.100 peak 36 spectrum 3 weight 0.10000E+01 volume 0.39143E-03 ppm1 6.760 ppm2 3.529 CV 1 ASSI { 1902} (( segid " " and resid 15 and name HN )) ( segid " " and resid 12 and name HG2%) 4.200 2.200 1.800 peak 1902 spectrum 3 weight 0.10000E+01 volume 0.39304E-03 ppm1 6.945 ppm2 0.810 CV 1 ASSI { 1903} (( segid " " and resid 54 and name HN )) (( segid " " and resid 55 and name HA )) 4.800 2.900 1.200 peak 1903 spectrum 3 weight 0.10000E+01 volume 0.39304E-03 ppm1 7.025 ppm2 5.341 CV 1 ASSI { 1904} (( segid " " and resid 60 and name HN )) (( segid " " and resid 58 and name HA )) 4.000 2.000 2.000 peak 1904 spectrum 3 weight 0.10000E+01 volume 0.39342E-03 ppm1 7.413 ppm2 3.383 CV 1 ASSI { 404} (( segid " " and resid 71 and name HN )) (( segid " " and resid 71 and name HA )) 2.500 0.800 0.800 peak 404 spectrum 3 weight 0.10000E+01 volume 0.39567E-02 ppm1 8.692 ppm2 4.580 CV 1 ASSI { 1905} (( segid " " and resid 50 and name HN )) ( segid " " and resid 49 and name HE% ) 4.800 2.900 1.200 peak 1905 spectrum 3 weight 0.10000E+01 volume 0.39582E-03 ppm1 8.144 ppm2 6.771 CV 1 ASSI { 1906} (( segid " " and resid 26 and name HN )) ( segid " " and resid 27 and name HD1%) 4.900 3.000 1.100 peak 1906 spectrum 3 weight 0.10000E+01 volume 0.39702E-03 ppm1 7.487 ppm2 0.808 CV 1 OR { 1906} (( segid " " and resid 26 and name HN )) ( segid " " and resid 27 and name HD2%) ASSI { 983} (( segid " " and resid 82 and name HN )) (( segid " " and resid 83 and name HN )) 4.400 2.400 1.600 peak 983 spectrum 3 weight 0.10000E+01 volume 0.39702E-03 ppm1 6.359 ppm2 6.980 CV 1 ASSI { 59} (( segid " " and resid 10 and name HE )) (( segid " " and resid 10 and name HB3 )) 3.900 1.900 1.900 peak 59 spectrum 3 weight 0.10000E+01 volume 0.59671E-03 ppm1 7.372 ppm2 1.804 CV 1 OR { 59} (( segid " " and resid 10 and name HE )) (( segid " " and resid 10 and name HB2 )) ASSI { 545} (( segid " " and resid 93 and name HE )) (( segid " " and resid 93 and name HB3 )) 3.300 1.400 1.400 peak 545 spectrum 3 weight 0.10000E+01 volume 0.79085E-03 ppm1 7.732 ppm2 1.881 CV 1 ASSI { 546} (( segid " " and resid 93 and name HE )) (( segid " " and resid 93 and name HG2 )) 3.500 1.600 1.600 peak 546 spectrum 3 weight 0.10000E+01 volume 0.13629E-02 ppm1 7.732 ppm2 1.775 CV 1 ASSI { 543} (( segid " " and resid 93 and name HE )) (( segid " " and resid 93 and name HA )) 4.100 2.100 1.900 peak 543 spectrum 3 weight 0.10000E+01 volume 0.38191E-03 ppm1 7.732 ppm2 4.457 CV 1 ASSI { 1175} (( segid " " and resid 55 and name HN )) ( segid " " and resid 58 and name HD1%) 4.700 2.800 1.300 peak 1175 spectrum 3 weight 0.10000E+01 volume 0.42645E-03 ppm1 6.985 ppm2 0.905 CV 1 ASSI { 1244} (( segid " " and resid 79 and name HN )) ( segid " " and resid 18 and name HD2%) 2.900 2.900 3.100 peak 1244 spectrum 3 weight 0.10000E+01 volume 0.50481E-03 ppm1 7.897 ppm2 0.493 CV 1 ASSI { 250} (( segid " " and resid 45 and name HN )) (( segid " " and resid 45 and name HG3 )) 2.600 0.900 0.900 peak 250 spectrum 3 weight 0.10000E+01 volume 0.52153E-02 ppm1 7.837 ppm2 2.079 CV 1 OR { 250} (( segid " " and resid 45 and name HN )) (( segid " " and resid 45 and name HG2 )) ASSI { 1316} (( segid " " and resid 40 and name HN )) (( segid " " and resid 38 and name HB3 )) 4.300 2.300 1.700 peak 1316 spectrum 3 weight 0.10000E+01 volume 0.60545E-03 ppm1 7.677 ppm2 2.055 CV 1 ASSI { 1319} (( segid " " and resid 66 and name HN )) ( segid " " and resid 71 and name HE% ) 3.900 3.900 2.100 peak 1319 spectrum 3 weight 0.10000E+01 volume 0.61422E-03 ppm1 9.091 ppm2 7.376 CV 1 ASSI { 1350} (( segid " " and resid 21 and name HN )) ( segid " " and resid 19 and name HD1%) 3.900 1.900 1.900 peak 1350 spectrum 3 weight 0.10000E+01 volume 0.65160E-03 ppm1 9.435 ppm2 0.833 CV 1 ASSI { 1357} (( segid " " and resid 111 and name HN )) ( segid " " and resid 105 and name HB% ) 2.600 2.600 3.400 peak 1357 spectrum 3 weight 0.10000E+01 volume 0.68144E-02 ppm1 8.416 ppm2 1.471 CV 1 ASSI { 1429} (( segid " " and resid 79 and name HN )) (( segid " " and resid 75 and name HZ3 )) 4.000 2.000 2.000 peak 1429 spectrum 3 weight 0.10000E+01 volume 0.83580E-03 ppm1 7.897 ppm2 7.187 CV 1 ASSI { 1461} (( segid " " and resid 13 and name HN )) (( segid " " and resid 14 and name HB2 )) 4.300 2.300 1.700 peak 1461 spectrum 3 weight 0.10000E+01 volume 0.90502E-03 ppm1 7.704 ppm2 1.847 CV 1 ASSI { 1486} (( segid " " and resid 15 and name HN )) (( segid " " and resid 13 and name HN )) 3.600 1.600 1.600 peak 1486 spectrum 3 weight 0.10000E+01 volume 0.98578E-03 ppm1 6.941 ppm2 7.709 CV 1 ASSI { 1491} (( segid " " and resid 15 and name HN )) ( segid " " and resid 13 and name HB% ) 3.900 1.900 1.900 peak 1491 spectrum 3 weight 0.10000E+01 volume 0.10001E-02 ppm1 6.945 ppm2 1.424 CV 1 ASSI { 1501} (( segid " " and resid 17 and name HN )) (( segid " " and resid 47 and name HA )) 3.900 1.900 1.900 peak 1501 spectrum 3 weight 0.10000E+01 volume 0.10335E-02 ppm1 7.730 ppm2 4.968 CV 1 ASSI { 1644} (( segid " " and resid 36 and name HN )) (( segid " " and resid 37 and name HB )) 3.500 1.500 1.500 peak 1644 spectrum 3 weight 0.10000E+01 volume 0.19719E-02 ppm1 8.023 ppm2 2.052 CV 1 ASSI { 1665} (( segid " " and resid 45 and name HN )) ( segid " " and resid 100 and name HG2%) 2.900 1.000 1.000 peak 1665 spectrum 3 weight 0.10000E+01 volume 0.22213E-02 ppm1 7.837 ppm2 0.951 CV 1 ASSI { 1726} (( segid " " and resid 48 and name HN )) ( segid " " and resid 18 and name HD2%) 4.300 2.300 1.700 peak 1726 spectrum 3 weight 0.10000E+01 volume 0.26574E-03 ppm1 8.285 ppm2 0.486 CV 1 ASSI { 1775} (( segid " " and resid 97 and name HN )) (( segid " " and resid 95 and name HA )) 4.400 2.400 1.600 peak 1775 spectrum 3 weight 0.10000E+01 volume 0.30234E-03 ppm1 11.408 ppm2 4.170 CV 1 ASSI { 1782} (( segid " " and resid 74 and name HN )) (( segid " " and resid 81 and name HA )) 5.100 3.300 0.900 peak 1782 spectrum 3 weight 0.10000E+01 volume 0.30591E-03 ppm1 8.438 ppm2 3.658 CV 1 ASSI { 1800} (( segid " " and resid 34 and name HN )) ( segid " " and resid 27 and name HD2%) 4.000 2.000 2.000 peak 1800 spectrum 3 weight 0.10000E+01 volume 0.32143E-03 ppm1 8.383 ppm2 0.844 CV 1 ASSI { 1816} (( segid " " and resid 96 and name HN )) (( segid " " and resid 90 and name HB2 )) 5.100 3.200 0.900 peak 1816 spectrum 3 weight 0.10000E+01 volume 0.33178E-03 ppm1 7.258 ppm2 2.441 CV 1 ASSI { 1826} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HE21)) 4.900 3.000 1.100 peak 1826 spectrum 3 weight 0.10000E+01 volume 0.34131E-03 ppm1 7.154 ppm2 6.718 CV 1 ASSI { 1948} (( segid " " and resid 75 and name HN )) ( segid " " and resid 74 and name HD2%) 2.600 0.800 0.800 peak 1948 spectrum 3 weight 0.10000E+01 volume 0.37194E-02 ppm1 9.941 ppm2 0.838 CV 1 ASSI { 571} (( segid " " and resid 97 and name HE21)) (( segid " " and resid 97 and name HN )) 4.500 2.500 1.500 peak 571 spectrum 3 weight 0.10000E+01 volume 0.40418E-03 ppm1 6.643 ppm2 11.407 CV 1 ASSI { 1189} (( segid " " and resid 78 and name HN )) (( segid " " and resid 15 and name HB2 )) 2.900 2.900 3.100 peak 1189 spectrum 3 weight 0.10000E+01 volume 0.44118E-03 ppm1 9.068 ppm2 1.881 CV 1 ASSI { 677} (( segid " " and resid 115 and name HN )) (( segid " " and resid 115 and name HG3 )) 4.400 2.500 1.600 peak 677 spectrum 3 weight 0.10000E+01 volume 0.44396E-03 ppm1 7.968 ppm2 2.217 CV 1 OR { 677} (( segid " " and resid 115 and name HN )) (( segid " " and resid 115 and name HG2 )) ASSI { 97} (( segid " " and resid 15 and name HD21)) (( segid " " and resid 15 and name HD22)) 2.300 0.600 0.600 peak 97 spectrum 3 weight 0.10000E+01 volume 0.48014E-02 ppm1 7.360 ppm2 8.674 CV 1 ASSI { 531} (( segid " " and resid 92 and name HE21)) (( segid " " and resid 92 and name HE22)) 1.600 0.300 0.600 peak 531 spectrum 3 weight 0.10000E+01 volume 0.50402E-01 ppm1 6.845 ppm2 7.340 CV 1 ASSI { 1252} (( segid " " and resid 53 and name HN )) ( segid " " and resid 71 and name HE% ) 4.500 2.600 1.500 peak 1252 spectrum 3 weight 0.10000E+01 volume 0.51040E-03 ppm1 9.077 ppm2 7.369 CV 1 ASSI { 1278} (( segid " " and resid 70 and name HN )) (( segid " " and resid 69 and name HD2 )) 3.700 1.700 1.700 peak 1278 spectrum 3 weight 0.10000E+01 volume 0.55018E-03 ppm1 6.267 ppm2 3.156 CV 1 OR { 1278} (( segid " " and resid 70 and name HN )) (( segid " " and resid 69 and name HD3 )) ASSI { 1303} (( segid " " and resid 84 and name HN )) (( segid " " and resid 33 and name HB3 )) 2.800 2.800 3.200 peak 1303 spectrum 3 weight 0.10000E+01 volume 0.58239E-03 ppm1 8.782 ppm2 4.070 CV 1 ASSI { 1344} (( segid " " and resid 60 and name HN )) (( segid " " and resid 61 and name HG3 )) 3.900 1.900 1.900 peak 1344 spectrum 3 weight 0.10000E+01 volume 0.64923E-03 ppm1 7.413 ppm2 2.279 CV 1 OR { 1344} (( segid " " and resid 60 and name HN )) (( segid " " and resid 61 and name HG2 )) ASSI { 1378} (( segid " " and resid 61 and name HN )) (( segid " " and resid 57 and name HA )) 3.700 1.800 1.800 peak 1378 spectrum 3 weight 0.10000E+01 volume 0.69696E-03 ppm1 7.787 ppm2 4.406 CV 1 ASSI { 413} (( segid " " and resid 73 and name HN )) (( segid " " and resid 21 and name HG3 )) 2.700 2.700 3.300 peak 413 spectrum 3 weight 0.10000E+01 volume 0.70930E-03 ppm1 9.052 ppm2 2.567 CV 1 ASSI { 645} (( segid " " and resid 108 and name HN )) (( segid " " and resid 108 and name HA )) 2.400 0.700 0.700 peak 645 spectrum 3 weight 0.10000E+01 volume 0.74867E-02 ppm1 7.501 ppm2 4.332 CV 1 ASSI { 1913} (( segid " " and resid 9 and name HN )) (( segid " " and resid 62 and name HB2 )) 3.900 1.900 1.900 peak 1913 spectrum 3 weight 0.10000E+01 volume 0.76378E-03 ppm1 8.381 ppm2 0.522 CV 1 ASSI { 1428} (( segid " " and resid 108 and name HN )) (( segid " " and resid 105 and name HN )) 3.600 1.700 1.700 peak 1428 spectrum 3 weight 0.10000E+01 volume 0.83022E-03 ppm1 7.502 ppm2 7.727 CV 1 ASSI { 1435} (( segid " " and resid 70 and name HN )) (( segid " " and resid 64 and name HG2 )) 2.600 2.600 3.400 peak 1435 spectrum 3 weight 0.10000E+01 volume 0.84495E-03 ppm1 6.268 ppm2 1.457 CV 1 ASSI { 890} (( segid " " and resid 57 and name HN )) (( segid " " and resid 56 and name HB2 )) 3.400 1.400 1.400 peak 890 spectrum 3 weight 0.10000E+01 volume 0.85845E-03 ppm1 9.004 ppm2 2.368 CV 1 ASSI { 1445} (( segid " " and resid 61 and name HN )) (( segid " " and resid 62 and name HB2 )) 4.300 2.400 1.700 peak 1445 spectrum 3 weight 0.10000E+01 volume 0.86643E-03 ppm1 7.786 ppm2 0.527 CV 1 ASSI { 1455} (( segid " " and resid 61 and name HN )) ( segid " " and resid 70 and name HG2%) 3.800 3.800 2.200 peak 1455 spectrum 3 weight 0.10000E+01 volume 0.88909E-03 ppm1 7.787 ppm2 0.991 CV 1 ASSI { 1502} (( segid " " and resid 73 and name HN )) (( segid " " and resid 20 and name HN )) 3.200 1.300 1.300 peak 1502 spectrum 3 weight 0.10000E+01 volume 0.10351E-02 ppm1 9.057 ppm2 9.261 CV 1 ASSI { 1513} (( segid " " and resid 108 and name HN )) (( segid " " and resid 106 and name HA )) 3.500 1.500 1.500 peak 1513 spectrum 3 weight 0.10000E+01 volume 0.10721E-02 ppm1 7.501 ppm2 3.931 CV 1 ASSI { 1917} (( segid " " and resid 29 and name HN )) (( segid " " and resid 28 and name HG2 )) 3.100 1.200 1.200 peak 1917 spectrum 3 weight 0.10000E+01 volume 0.14552E-02 ppm1 8.677 ppm2 1.814 CV 1 ASSI { 1603} (( segid " " and resid 59 and name HN )) (( segid " " and resid 56 and name HA )) 3.200 1.300 1.300 peak 1603 spectrum 3 weight 0.10000E+01 volume 0.16020E-02 ppm1 8.189 ppm2 4.274 CV 1 ASSI { 648} (( segid " " and resid 108 and name HN )) (( segid " " and resid 108 and name HD3 )) 3.400 1.400 1.400 peak 648 spectrum 3 weight 0.10000E+01 volume 0.16135E-02 ppm1 7.501 ppm2 1.696 CV 1 OR { 648} (( segid " " and resid 108 and name HN )) (( segid " " and resid 108 and name HD2 )) ASSI { 1634} (( segid " " and resid 108 and name HN )) ( segid " " and resid 107 and name HD% ) 3.700 1.700 1.700 peak 1634 spectrum 3 weight 0.10000E+01 volume 0.18279E-02 ppm1 7.504 ppm2 7.308 CV 1 ASSI { 1636} (( segid " " and resid 30 and name HN )) (( segid " " and resid 54 and name HB2 )) 3.200 3.200 2.800 peak 1636 spectrum 3 weight 0.10000E+01 volume 0.18598E-02 ppm1 7.347 ppm2 1.807 CV 1 ASSI { 1909} (( segid " " and resid 8 and name HN )) (( segid " " and resid 62 and name HB2 )) 3.800 1.800 1.800 peak 1909 spectrum 3 weight 0.10000E+01 volume 0.18641E-02 ppm1 7.940 ppm2 0.517 CV 1 ASSI { 1647} (( segid " " and resid 27 and name HN )) (( segid " " and resid 30 and name HB3 )) 3.500 1.500 1.500 peak 1647 spectrum 3 weight 0.10000E+01 volume 0.20101E-02 ppm1 7.257 ppm2 3.406 CV 1 ASSI { 1675} (( segid " " and resid 71 and name HN )) ( segid " " and resid 71 and name HD% ) 2.800 1.000 1.000 peak 1675 spectrum 3 weight 0.10000E+01 volume 0.22946E-02 ppm1 8.687 ppm2 7.248 CV 1 ASSI { 1177} (( segid " " and resid 23 and name HN )) ( segid " " and resid 52 and name HD1%) 5.100 3.300 0.900 peak 1177 spectrum 3 weight 0.10000E+01 volume 0.27488E-03 ppm1 8.876 ppm2 0.179 CV 1 ASSI { 1755} (( segid " " and resid 84 and name HN )) (( segid " " and resid 82 and name HA2 )) 3.100 3.100 2.900 peak 1755 spectrum 3 weight 0.10000E+01 volume 0.28563E-02 ppm1 8.782 ppm2 3.848 CV 1 ASSI { 1767} (( segid " " and resid 108 and name HN )) (( segid " " and resid 109 and name HA )) 4.300 2.400 1.700 peak 1767 spectrum 3 weight 0.10000E+01 volume 0.29398E-03 ppm1 7.501 ppm2 4.477 CV 1 ASSI { 1769} (( segid " " and resid 49 and name HN )) (( segid " " and resid 18 and name HG )) 4.700 2.800 1.300 peak 1769 spectrum 3 weight 0.10000E+01 volume 0.29556E-03 ppm1 8.270 ppm2 0.829 CV 1 ASSI { 180} (( segid " " and resid 35 and name HE22)) (( segid " " and resid 35 and name HN )) 4.300 2.300 1.700 peak 180 spectrum 3 weight 0.10000E+01 volume 0.39024E-03 ppm1 7.040 ppm2 7.993 CV 1 ASSI { 1205} (( segid " " and resid 37 and name HN )) (( segid " " and resid 33 and name HB3 )) 4.100 2.100 1.900 peak 1205 spectrum 3 weight 0.10000E+01 volume 0.45469E-03 ppm1 8.154 ppm2 4.078 CV 1 ASSI { 254} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HB3 )) 2.500 0.800 0.800 peak 254 spectrum 3 weight 0.10000E+01 volume 0.58677E-02 ppm1 9.020 ppm2 1.804 CV 1 OR { 254} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HB2 )) ASSI { 1348} (( segid " " and resid 30 and name HN )) (( segid " " and resid 28 and name HB3 )) 2.700 2.700 3.300 peak 1348 spectrum 3 weight 0.10000E+01 volume 0.65081E-03 ppm1 7.347 ppm2 1.999 CV 1 ASSI { 256} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HD2 )) 3.900 1.900 1.900 peak 256 spectrum 3 weight 0.10000E+01 volume 0.69577E-03 ppm1 9.020 ppm2 3.181 CV 1 OR { 256} (( segid " " and resid 46 and name HN )) (( segid " " and resid 46 and name HD3 )) ASSI { 1379} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HD2 )) 3.800 1.800 1.800 peak 1379 spectrum 3 weight 0.10000E+01 volume 0.69816E-03 ppm1 7.788 ppm2 3.177 CV 1 ASSI { 1450} (( segid " " and resid 67 and name HD21)) (( segid " " and resid 68 and name HZ3 )) 3.400 1.400 1.400 peak 1450 spectrum 3 weight 0.10000E+01 volume 0.87795E-03 ppm1 7.494 ppm2 7.117 CV 1 ASSI { 1467} (( segid " " and resid 64 and name HN )) (( segid " " and resid 63 and name HB3 )) 4.100 2.100 1.900 peak 1467 spectrum 3 weight 0.10000E+01 volume 0.91972E-03 ppm1 7.236 ppm2 2.346 CV 1 ASSI { 1569} (( segid " " and resid 27 and name HN )) (( segid " " and resid 28 and name HD3 )) 3.500 1.500 1.500 peak 1569 spectrum 3 weight 0.10000E+01 volume 0.13772E-02 ppm1 7.257 ppm2 3.506 CV 1 ASSI { 852} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HB2 )) 2.900 1.000 1.000 peak 852 spectrum 3 weight 0.10000E+01 volume 0.32134E-02 ppm1 7.787 ppm2 1.804 CV 1 OR { 852} (( segid " " and resid 47 and name HN )) (( segid " " and resid 46 and name HB3 )) ASSI { 1859} (( segid " " and resid 73 and name HN )) (( segid " " and resid 74 and name HB2 )) 4.400 2.400 1.600 peak 1859 spectrum 3 weight 0.10000E+01 volume 0.36361E-03 ppm1 9.052 ppm2 1.628 CV 1 OR { 1859} (( segid " " and resid 73 and name HN )) (( segid " " and resid 74 and name HB3 )) ASSI { 1086} (( segid " " and resid 105 and name HN )) (( segid " " and resid 106 and name HN )) 2.500 0.800 0.800 peak 1086 spectrum 3 weight 0.10000E+01 volume 0.50759E-02 ppm1 7.742 ppm2 7.520 CV 1 ASSI { 967} (( segid " " and resid 79 and name HN )) (( segid " " and resid 78 and name HN )) 2.300 0.700 0.700 peak 967 spectrum 3 weight 0.10000E+01 volume 0.55851E-02 ppm1 7.897 ppm2 9.068 CV 1 ASSI { 1304} (( segid " " and resid 86 and name HN )) (( segid " " and resid 83 and name HN )) 3.800 1.800 1.800 peak 1304 spectrum 3 weight 0.10000E+01 volume 0.58318E-03 ppm1 7.786 ppm2 6.975 CV 1 ASSI { 1232} (( segid " " and resid 34 and name HN )) (( segid " " and resid 32 and name HN )) 3.800 1.800 1.800 peak 1232 spectrum 3 weight 0.10000E+01 volume 0.66592E-03 ppm1 8.411 ppm2 8.885 CV 1 ASSI { 1096} (( segid " " and resid 108 and name HN )) (( segid " " and resid 107 and name HN )) 2.300 0.700 0.700 peak 1096 spectrum 3 weight 0.10000E+01 volume 0.68501E-02 ppm1 7.501 ppm2 7.224 CV 1 ASSI { 1401} (( segid " " and resid 94 and name HN )) (( segid " " and resid 96 and name HN )) 3.600 1.600 1.600 peak 1401 spectrum 3 weight 0.10000E+01 volume 0.74230E-03 ppm1 7.638 ppm2 7.240 CV 1 ASSI { 872} (( segid " " and resid 52 and name HN )) (( segid " " and resid 51 and name HN )) 4.000 2.000 2.000 peak 872 spectrum 3 weight 0.10000E+01 volume 0.81350E-03 ppm1 9.698 ppm2 8.893 CV 1 ASSI { 853} (( segid " " and resid 47 and name HN )) (( segid " " and resid 48 and name HN )) 3.900 1.900 1.900 peak 853 spectrum 3 weight 0.10000E+01 volume 0.81669E-03 ppm1 7.787 ppm2 8.286 CV 1 ASSI { 1462} (( segid " " and resid 107 and name HN )) (( segid " " and resid 105 and name HN )) 3.600 1.600 1.600 peak 1462 spectrum 3 weight 0.10000E+01 volume 0.83381E-03 ppm1 7.228 ppm2 7.727 CV 1 ASSI { 736} (( segid " " and resid 17 and name HN )) (( segid " " and resid 18 and name HN )) 3.700 1.800 1.800 peak 736 spectrum 3 weight 0.10000E+01 volume 0.93883E-03 ppm1 7.729 ppm2 9.335 CV 1 ASSI { 1527} (( segid " " and resid 62 and name HN )) (( segid " " and resid 64 and name HN )) 3.800 1.800 1.800 peak 1527 spectrum 3 weight 0.10000E+01 volume 0.11632E-02 ppm1 9.071 ppm2 7.255 CV 1 ASSI { 1916} (( segid " " and resid 9 and name HN )) (( segid " " and resid 7 and name HN )) 5.100 3.300 0.900 peak 1916 spectrum 3 weight 0.10000E+01 volume 0.12053E-03 ppm1 7.893 ppm2 6.764 CV 1 ASSI { 1033} (( segid " " and resid 94 and name HN )) (( segid " " and resid 93 and name HN )) 2.600 0.900 0.900 peak 1033 spectrum 3 weight 0.10000E+01 volume 0.30822E-02 ppm1 7.635 ppm2 7.483 CV 1 ASSI { 1877} (( segid " " and resid 104 and name HN )) (( segid " " and resid 106 and name HN )) 4.300 2.300 1.700 peak 1877 spectrum 3 weight 0.10000E+01 volume 0.32421E-03 ppm1 8.597 ppm2 7.513 CV 1 ASSI { 948} (( segid " " and resid 74 and name HN )) (( segid " " and resid 75 and name HN )) 4.400 2.500 1.600 peak 948 spectrum 3 weight 0.10000E+01 volume 0.36361E-03 ppm1 8.431 ppm2 9.941 CV 1 ASSI { 1861} (( segid " " and resid 91 and name HN )) (( segid " " and resid 96 and name HN )) 4.300 2.300 1.700 peak 1861 spectrum 3 weight 0.10000E+01 volume 0.36361E-03 ppm1 8.745 ppm2 7.255 CV 1 ASSI { 1872} (( segid " " and resid 61 and name HN )) (( segid " " and resid 59 and name HN )) 4.200 2.200 1.800 peak 1872 spectrum 3 weight 0.10000E+01 volume 0.37036E-03 ppm1 7.785 ppm2 8.186 CV 1 ASSI { 925} (( segid " " and resid 67 and name HN )) (( segid " " and resid 66 and name HN )) 2.700 0.900 0.900 peak 925 spectrum 3 weight 0.10000E+01 volume 0.37606E-02 ppm1 7.651 ppm2 9.091 CV 1 ASSI { 828} (( segid " " and resid 42 and name HN )) (( segid " " and resid 41 and name HN )) 2.600 0.800 0.800 peak 828 spectrum 3 weight 0.10000E+01 volume 0.38600E-02 ppm1 7.493 ppm2 9.087 CV 1 ASSI { 1893} (( segid " " and resid 97 and name HN )) (( segid " " and resid 95 and name HN )) 4.300 2.300 1.700 peak 1893 spectrum 3 weight 0.10000E+01 volume 0.38667E-03 ppm1 11.408 ppm2 7.876 CV 1 ASSI { 975} (( segid " " and resid 81 and name HN )) (( segid " " and resid 80 and name HN )) 5.800 4.100 0.200 peak 975 spectrum 3 weight 0.10000E+01 volume 0.10303E-03 ppm1 7.996 ppm2 8.976 CV 1 ASSI { 2028} (( segid " " and resid 11 and name HN )) (( segid " " and resid 12 and name HG13)) 3.400 1.500 1.500 peak 2028 spectrum 3 weight 0.10000E+01 volume 0.18574E-02 ppm1 7.899 ppm2 1.567 CV 1 ASSI { 2034} (( segid " " and resid 19 and name HN )) (( segid " " and resid 20 and name HN )) 4.400 2.400 1.600 peak 2034 spectrum 3 weight 0.10000E+01 volume 0.30313E-03 ppm1 8.916 ppm2 9.295 CV 1 ASSI { 2035} (( segid " " and resid 18 and name HN )) (( segid " " and resid 15 and name HB3 )) 4.700 2.700 1.300 peak 2035 spectrum 3 weight 0.10000E+01 volume 0.27807E-03 ppm1 9.333 ppm2 2.858 CV 1 ASSI { 2037} (( segid " " and resid 24 and name HN )) (( segid " " and resid 30 and name HA )) 3.500 3.500 2.500 peak 2037 spectrum 3 weight 0.10000E+01 volume 0.20646E-02 ppm1 7.171 ppm2 4.724 CV 1 ASSI { 2041} (( segid " " and resid 35 and name HN )) ( segid " " and resid 36 and name HB% ) 4.300 2.400 1.700 peak 2041 spectrum 3 weight 0.10000E+01 volume 0.86085E-03 ppm1 7.996 ppm2 1.399 CV 1 ASSI { 2043} (( segid " " and resid 39 and name HN )) (( segid " " and resid 40 and name HN )) 2.500 0.800 0.800 peak 2043 spectrum 3 weight 0.10000E+01 volume 0.47497E-02 ppm1 7.152 ppm2 7.675 CV 1 ASSI { 2044} (( segid " " and resid 39 and name HN )) (( segid " " and resid 38 and name HN )) 2.400 0.700 0.700 peak 2044 spectrum 3 weight 0.10000E+01 volume 0.47538E-02 ppm1 7.152 ppm2 7.727 CV 1 ASSI { 2046} (( segid " " and resid 60 and name HN )) (( segid " " and resid 62 and name HN )) 4.400 2.400 1.600 peak 2046 spectrum 3 weight 0.10000E+01 volume 0.50721E-03 ppm1 7.405 ppm2 9.061 CV 1 ASSI { 2047} (( segid " " and resid 53 and name HN )) (( segid " " and resid 23 and name HN )) 4.000 2.000 2.000 peak 2047 spectrum 3 weight 0.10000E+01 volume 0.10785E-02 ppm1 9.076 ppm2 8.869 CV 1 ASSI { 2049} (( segid " " and resid 100 and name HN )) ( segid " " and resid 76 and name HG1%) 3.200 1.300 1.300 peak 2049 spectrum 3 weight 0.10000E+01 volume 0.17627E-02 ppm1 9.034 ppm2 0.841 CV 1 ASSI { 2050} (( segid " " and resid 100 and name HN )) (( segid " " and resid 76 and name HB )) 3.500 3.500 2.500 peak 2050 spectrum 3 weight 0.10000E+01 volume 0.21541E-02 ppm1 9.037 ppm2 1.819 CV 1 ASSI { 2052} (( segid " " and resid 107 and name HN )) (( segid " " and resid 111 and name HB2 )) 3.300 3.300 2.700 peak 2052 spectrum 3 weight 0.10000E+01 volume 0.19095E-02 ppm1 7.220 ppm2 1.878 CV 1 ASSI { 2066} (( segid " " and resid 68 and name HN )) ( segid " " and resid 80 and name HD2%) 4.300 2.300 1.700 peak 2066 spectrum 3 weight 0.10000E+01 volume 0.49607E-03 ppm1 7.532 ppm2 0.322 CV 1 ASSI { 2069} (( segid " " and resid 106 and name HN )) (( segid " " and resid 106 and name HD3 )) 2.800 1.000 1.000 peak 2069 spectrum 3 weight 0.10000E+01 volume 0.75943E-02 ppm1 7.530 ppm2 1.692 CV 1 ASSI { 2070} (( segid " " and resid 68 and name HN )) ( segid " " and resid 66 and name HB% ) 2.700 0.900 0.900 peak 2070 spectrum 3 weight 0.10000E+01 volume 0.47298E-02 ppm1 7.521 ppm2 1.819 CV 1 ASSI { 2071} (( segid " " and resid 30 and name HN )) (( segid " " and resid 30 and name HA )) 2.800 0.900 0.900 peak 2071 spectrum 3 weight 0.10000E+01 volume 0.33400E-02 ppm1 7.346 ppm2 4.741 CV 1 ASSI { 2072} (( segid " " and resid 108 and name HN )) (( segid " " and resid 108 and name HG2 )) 3.100 1.200 1.200 peak 2072 spectrum 3 weight 0.10000E+01 volume 0.39141E-02 ppm1 7.501 ppm2 1.491 CV 1 OR { 2072} (( segid " " and resid 108 and name HN )) (( segid " " and resid 108 and name HG3 )) ASSI { 2073} (( segid " " and resid 108 and name HN )) (( segid " " and resid 108 and name HB2 )) 2.100 0.500 0.500 peak 2073 spectrum 3 weight 0.10000E+01 volume 0.14735E-01 ppm1 7.501 ppm2 1.882 CV 1 OR { 2073} (( segid " " and resid 108 and name HN )) (( segid " " and resid 108 and name HB3 )) ASSI { 2077} (( segid " " and resid 62 and name HN )) ( segid " " and resid 62 and name HD2%) 3.100 1.200 1.200 peak 2077 spectrum 3 weight 0.10000E+01 volume 0.13919E-02 ppm1 9.072 ppm2 0.689 CV 1 ASSI { 2078} (( segid " " and resid 113 and name HN )) (( segid " " and resid 112 and name HG3 )) 2.800 2.800 3.200 peak 2078 spectrum 3 weight 0.10000E+01 volume 0.61977E-03 ppm1 8.410 ppm2 1.998 CV 1 OR { 2078} (( segid " " and resid 113 and name HN )) (( segid " " and resid 112 and name HG2 )) ASSI { 2084} (( segid " " and resid 68 and name HN )) (( segid " " and resid 68 and name HD1 )) 3.600 1.600 1.600 peak 2084 spectrum 3 weight 0.10000E+01 volume 0.13987E-02 ppm1 7.529 ppm2 7.347 CV 1
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