NMR Restraints Grid |
Result table
image | mrblock_id | pdb_id | bmrb_id | cing | in_recoord | stage | position | program | type | subtype | subsubtype |
3867 | 1e9t | 5771 | cing | recoord | 1-original | 1 | DYANA/DIANA | distance | NOE | simple |
3 TYR HN 3 TYR HA 5.01 # peak 1667 3 TYR HN 3 TYR QB 4.86 # peak 1668 3 TYR HN 3 TYR QD 8.14 # peak 2095 3 TYR HA 3 TYR QB 3.84 # peak 1670 3 TYR HA 3 TYR QD 8.14 # peak 2511 3 TYR HA 4 VAL HN 4.14 # peak 2152 3 TYR QB 3 TYR QD 9.02 # peak 2505 3 TYR QB 3 TYR QE 9.01 # peak 2506 3 TYR QB 4 VAL HN 5.51 # peak 2151 3 TYR QD 3 TYR QE 10.27 # peak 1035 3 TYR QD 4 VAL HN 8.14 # peak 2156 3 TYR QD 4 VAL HB 8.14 # peak 2501 3 TYR QD 4 VAL QG1 9.17 # peak 2507 3 TYR QD 4 VAL QG2 9.17 # peak 2929 3 TYR QD 5 GLY HA1 8.14 # peak 2509 3 TYR QD 5 GLY HA2 8.14 # peak 2941 3 TYR QE 4 VAL HB 8.13 # peak 2502 3 TYR QE 4 VAL QG1 9.16 # peak 2508 3 TYR QE 4 VAL QG2 9.16 # peak 2930 3 TYR QE 5 GLY HA1 8.13 # peak 2510 3 TYR QE 5 GLY HA2 8.13 # peak 2942 4 VAL HN 4 VAL HA 4.18 # peak 217 4 VAL HN 4 VAL HB 3.68 # peak 328 4 VAL HN 4 VAL QG1 6.65 # peak 340 4 VAL HN 4 VAL QG2 6.65 # peak 2925 4 VAL HN 5 GLY HN 4.86 # peak 2192 4 VAL HN 5 GLY HA1 5.09 # peak 2162 4 VAL HN 5 GLY HA2 5.09 # peak 2938 4 VAL HN 6 LEU QQD 8.13 # peak 1839 4 VAL HN 9 ASN QB 6.88 # peak 2973 4 VAL HA 4 VAL HB 3.64 # peak 203 4 VAL HA 4 VAL QG1 5.13 # peak 336 4 VAL HA 4 VAL QG2 4.10 # peak 2921 4 VAL HA 5 GLY HN 3.11 # peak 2191 4 VAL HA 6 LEU HN 5.43 # peak 2194 4 VAL HB 4 VAL QG1 4.41 # peak 80 4 VAL HB 4 VAL QG2 5.32 # peak 335 4 VAL HB 5 GLY HN 4.82 # peak 2190 4 VAL QG1 5 GLY HN 7.03 # peak 2189 4 VAL QG1 5 GLY HA1 7.03 # peak 2856 4 VAL QG1 5 GLY HA2 7.03 # peak 2932 4 VAL QG1 6 LEU HN 7.03 # peak 2195 4 VAL QG2 5 GLY HN 7.03 # peak 2926 4 VAL QG2 5 GLY HA1 6.72 # peak 2931 4 VAL QG2 5 GLY HA2 6.65 # peak 2933 4 VAL QG2 6 LEU HN 7.03 # peak 2927 5 GLY HN 5 GLY HA1 3.53 # peak 1645 5 GLY HN 5 GLY HA2 3.45 # peak 1557 5 GLY HN 6 LEU HB2 6.00 # peak 2971 5 GLY HN 6 LEU HG 6.00 # peak 2972 5 GLY HN 10 GLN HB3 6.00 # peak 2970 5 GLY HA1 6 LEU HN 3.15 # peak 2193 5 GLY HA1 6 LEU HA 5.00 # peak 2858 was 4.02 ov 5 GLY HA1 6 LEU HB3 5.00 # peak 2857 was 4.02 ov 5 GLY HA1 6 LEU QQD 7.98 # peak 2855 5 GLY HA2 6 LEU HN 3.38 # peak 2940 5 GLY HA2 6 LEU HA 5.00 # peak 2937 was 4.14 ov 5 GLY HA2 6 LEU HB3 5.00 # peak 2936 was 4.18 ov 5 GLY HA2 6 LEU QQD 8.13 # peak 2935 6 LEU HN 6 LEU HA 3.91 # peak 365 6 LEU HN 6 LEU HB2 3.26 # peak 186 6 LEU HN 6 LEU HB3 3.72 # peak 366 6 LEU HN 6 LEU HG 3.76 # peak 363 6 LEU HN 6 LEU QQD 8.13 # peak 374 6 LEU HA 6 LEU HB2 2.66 # peak 185 6 LEU HA 6 LEU HB3 3.00 # peak 187 6 LEU HA 6 LEU QQD 5.47 # peak 373 6 LEU HB2 6 LEU QQD 5.36 # peak 1804 6 LEU HB3 6 LEU QQD 6.12 # peak 384 6 LEU HG 6 LEU QQD 4.48 # peak 69 6 LEU QQD 10 GLN HE21 8.13 # peak 2966 # 6 LEU HG 32 ASN HA 6.00 # peak 2629 miss QB28->32HA # 6 LEU QQD 32 ASN HN 8.13 # peak 2127 7 SER HN 7 SER HA 3.30 # peak 1433 7 SER HN 7 SER HB2 4.10 # peak 1434 7 SER HN 7 SER HB3 4.44 # peak 1435 7 SER HA 7 SER HB2 2.43 # peak 1385 7 SER HA 7 SER HB3 2.66 # peak 1386 7 SER HA 8 ALA HN 3.57 # peak 2037 7 SER HA 8 ALA QB 5.58 # peak 2730 7 SER HB2 7 SER HB3 2.58 # peak 1389 7 SER HB3 8 ALA QB 7.03 # peak 2731 7 SER HB3 10 GLN HN 6.00 # peak 2185 8 ALA HN 8 ALA HA 4.10 # peak 2182 8 ALA HN 8 ALA QB 6.08 # peak 1005 8 ALA HN 12 ALA HA 6.00 # peak 2981 8 ALA HA 8 ALA QB 3.76 # peak 1003 8 ALA HA 9 ASN HN 4.86 # peak 2318 8 ALA HA 10 GLN HN 6.00 # peak 2279 8 ALA HA 11 CYSS HA 6.00 # peak 2594 8 ALA HA 11 CYSS HB2 4.78 # peak 2823 8 ALA HA 11 CYSS HB3 5.01 # peak 1843 8 ALA HA 12 ALA HN 6.00 # peak 2990 8 ALA QB 9 ASN HN 6.53 # peak 2098 9 ASN HN 9 ASN HA 4.71 # peak 1666 9 ASN HN 9 ASN QB 5.28 # peak 1728 9 ASN HA 10 GLN HN 3.49 # peak 2180 9 ASN HA 12 ALA HN 4.10 # peak 2289 9 ASN QB 10 GLN HN 4.90 # peak 2183 10 GLN HN 10 GLN HA 3.45 # peak 1565 10 GLN HN 10 GLN HB2 3.34 # peak 1567 10 GLN HN 10 GLN HB3 3.38 # peak 2170 10 GLN HN 10 GLN QG 5.66 # peak 2177 10 GLN HN 11 CYSS HN 3.34 # peak 2179 10 GLN HN 11 CYSS HA 6.00 # peak 2184 10 GLN HN 11 CYSS HB2 6.00 # peak 2977 10 GLN HN 12 ALA HN 5.32 # peak 2178 10 GLN HN 12 ALA QB 7.03 # peak 2467 10 GLN HN 52 LEU HB3 6.00 # peak 2969 10 GLN HA 10 GLN HB2 2.62 # peak 1598 10 GLN HA 10 GLN QG 4.94 # peak 1597 10 GLN HA 10 GLN HE21 6.00 # peak 2347 10 GLN HA 10 GLN HE22 6.00 # peak 2346 10 GLN HA 11 CYSS HN 3.83 # peak 2248 10 GLN HA 11 CYSS HA 6.00 # peak ov with 2595 10 GLN HA 12 ALA HN 3.95 # peak 2290 10 GLN HA 51 PRO HA 4.48 # peak 2672 10 GLN HA 52 LEU QD1 3.72 # peak 2790 10 GLN HB2 10 GLN QG 4.90 # peak 1794 10 GLN HB2 10 GLN HE21 6.00 # peak 2344 10 GLN HB2 10 GLN HE22 6.00 # peak 2339 10 GLN HB3 10 GLN HE21 6.00 # peak 2343 10 GLN HB3 10 GLN HE22 6.00 # peak 2338 10 GLN HB3 11 CYSS HN 4.06 # peak 2246 10 GLN HB3 52 LEU HN 4.75 # peak 1990 10 GLN QG 10 GLN HE21 5.74 # peak 2345 10 GLN QG 10 GLN HE22 6.15 # peak 2340 10 GLN QG 11 CYSS HN 6.88 # peak 2249 10 GLN QG 52 LEU HN 6.88 # peak 1991 10 GLN HE21 10 GLN HE22 2.24 # peak 1761 11 CYSS HN 52 LEU HN 6.00 # peak 1466 11 CYSS HN 11 CYSS HA 3.64 # peak 1439 11 CYSS HN 11 CYSS HB2 3.23 # peak 1442 11 CYSS HN 11 CYSS HB3 3.57 # peak 1440 11 CYSS HN 12 ALA HN 2.88 # peak 2250 11 CYSS HA 11 CYSS HB2 3.53 # peak 1213 11 CYSS HA 11 CYSS HB3 2.88 # peak 1392 11 CYSS HA 12 ALA HN 3.61 # peak 2292 11 CYSS HA 12 ALA QB 7.03 # peak 2588 11 CYSS HA 13 VAL HB 5.70 # peak 2590 11 CYSS HA 13 VAL QG2 5.24 # peak 2587 11 CYSS HA 37 CYSS HB2 6.00 # peak 2586 11 CYSS HA 37 CYSS HB3 5.28 # peak 2593 # 11 CYSS HA 42 ILE QD1 7.03 # peak 2584 ## 11 CYSS HA 49 PHE HD1 6.00 # peak 2418 was 5.66 ov remove temp 11 CYSS HA 49 PHE HE1 6.00 # peak 2995 11 CYSS HA 49 PHE HZ 4.67 # peak 2422 11 CYSS HA 49 PHE HD2 6.00 # peak 2375 11 CYSS HA 51 PRO HA 3.49 # peak 2597 11 CYSS HA 52 LEU HN 4.02 # peak 1994 11 CYSS HA 52 LEU HA 6.00 # peak 2595 was 5.01 ov 11 CYSS HA 52 LEU HB2 6.00 # peak 2591 11 CYSS HA 52 LEU HB3 6.00 # peak 2589 11 CYSS HB2 11 CYSS HB3 2.58 # peak 1394 11 CYSS HB2 12 ALA QB 6.00 # peak 2996 11 CYSS HB2 13 VAL QG2 7.03 # peak 2601 11 CYSS HB2 37 CYSS HB3 3.83 # peak 2603 # 11 CYSS HB2 42 ILE QD1 7.03 # peak 2602 11 CYSS HB2 49 PHE HZ 3.83 # peak 2955 11 CYSS HB3 13 VAL QG2 7.03 # peak 2598 11 CYSS HB3 37 CYSS HB2 4.25 # peak 2914 11 CYSS HB3 37 CYSS HB3 4.67 # peak 2600 11 CYSS HB3 49 PHE HD1 6.00 # peak 2963 was 4.82 ov 11 CYSS HB3 49 PHE HE1 4.97 # peak 2988 12 ALA HN 12 ALA HA 3.30 # peak 1028 12 ALA HN 12 ALA QB 4.22 # peak 1027 12 ALA HN 13 VAL QG1 5.77 # peak 2291 12 ALA HN 51 PRO HA 5.20 # peak 2989 12 ALA HA 12 ALA QB 3.27 # peak 1025 12 ALA HA 13 VAL HN 3.00 # peak 2258 12 ALA HA 13 VAL QG1 7.03 # peak 2713 was 6.23 ov 12 ALA HA 13 VAL QG2 7.03 # peak 2714 12 ALA QB 13 VAL HN 5.01 # peak 2255 13 VAL HN 13 VAL HA 3.45 # peak 46 13 VAL HN 13 VAL HB 3.26 # peak 45 13 VAL HN 13 VAL QG1 5.43 # peak 43 13 VAL HN 13 VAL QG2 4.79 # peak 44 13 VAL HN 14 PRO HD2 6.00 # peak 2423 13 VAL HN 18 ARG+ HG3 6.00 # peak 2965 13 VAL HN 18 ARG+ HE 6.00 # peak 2257 13 VAL HA 13 VAL HB 3.57 # peak 141 13 VAL HA 13 VAL QG1 3.65 # peak 36 13 VAL HA 13 VAL QG2 3.95 # peak 37 13 VAL HA 14 PRO HD2 4.29 # peak 2747 13 VAL HA 14 PRO HD3 3.38 # peak 2746 13 VAL HA 52 LEU HB2 3.42 # peak 2745 13 VAL HB 13 VAL QG1 3.34 # peak 12 13 VAL HB 13 VAL QG2 3.34 # peak 15 13 VAL HB 19 VAL HN 6.00 # peak 1890 13 VAL HB 49 PHE HD1 6.00 # peak 2403 was 3.64 ov 13 VAL HB 49 PHE HZ 5.00 # peak 2402 was 3.71 ov 13 VAL HB 49 PHE HD2 4.82 # peak 2368 13 VAL QG1 13 VAL QG2 5.05 # peak 14 13 VAL QG1 14 PRO HD2 3.91 # peak 2784 13 VAL QG1 14 PRO HD3 4.06 # peak 2786 13 VAL QG1 15 ALA HA 7.03 # peak 2905 13 VAL QG1 17 ASP- HN 7.03 # peak 2367 13 VAL QG1 17 ASP- HA 7.03 # peak 2656 was 6.50 ov 13 VAL QG1 17 ASP- HB2 4.03 # peak 2664 13 VAL QG1 17 ASP- HB3 7.03 # peak 2662 13 VAL QG1 18 ARG+ HN 5.39 # peak 2307 13 VAL QG1 18 ARG+ HE 7.03 # peak 2579 13 VAL QG1 19 VAL HN 6.31 # peak 1888 13 VAL QG1 49 PHE HD1 7.03 # peak 2394 was 6.08 ov 13 VAL QG1 49 PHE HZ 7.03 # peak 2393 13 VAL QG1 49 PHE HD2 7.03 # peak 2366 13 VAL QG1 51 PRO HA 7.03 # peak 2655 was 6.19 ov 13 VAL QG1 53 GLN HN 5.55 # peak 2075 13 VAL QG1 53 GLN HE21 7.03 # peak 2355 13 VAL QG1 53 GLN HE22 7.03 # peak 2356 13 VAL QG2 14 PRO HD2 5.13 # peak 2785 13 VAL QG2 14 PRO HD3 5.62 # peak 2787 13 VAL QG2 15 ALA HA 7.03 # peak 2912 13 VAL QG2 17 ASP- HA 7.03 # peak 2660 was 6.08 ov 13 VAL QG2 17 ASP- HB3 7.03 # peak 2663 13 VAL QG2 49 PHE HD1 7.03 # peak 2397 was 4.33 ov 13 VAL QG2 49 PHE HZ 4.94 # peak 2393 13 VAL QG2 49 PHE HD2 5.09 # peak 2367 13 VAL QG2 51 PRO HA 4.67 # peak 2644 13 VAL QG2 52 LEU HN 5.13 # peak 1987 13 VAL QG2 52 LEU HA 3.95 # peak 2771 13 VAL QG2 52 LEU HB2 4.60 # peak 2774 13 VAL QG2 52 LEU HB3 4.37 # peak 2777 13 VAL QG2 53 GLN HN 7.03 # peak 2076 13 VAL QG2 53 GLN HE21 7.03 # peak 2350 13 VAL QG2 53 GLN HE22 7.03 # peak 2351 14 PRO HA 14 PRO QB 3.53 # peak 2782 14 PRO HA 14 PRO HG3 3.04 # peak 2781 14 PRO HA 14 PRO HG2 2.81 # peak 2780 14 PRO HA 14 PRO HD2 4.67 # peak 298 14 PRO HA 14 PRO HD3 3.57 # peak 299 14 PRO HA 15 ALA QB 4.86 # peak 2779 14 PRO QB 14 PRO HG3 3.65 # peak 2783 14 PRO QB 14 PRO HG2 3.08 # peak 1858 14 PRO QB 14 PRO HD2 4.75 # peak 1818 14 PRO QB 14 PRO HD3 4.79 # peak 2788 14 PRO QB 16 LYS+ HN 6.88 # peak 1735 14 PRO HG3 15 ALA HN 6.00 # peak 2040 14 PRO HG3 16 LYS+ HN 6.00 # peak 2967 14 PRO HG2 15 ALA HN 5.20 # peak 2032 14 PRO HD2 14 PRO HD3 2.28 # peak 1837 14 PRO HD3 16 LYS+ HN 6.00 # peak 1730 14 PRO HD3 17 ASP- HN 6.00 # peak 2374 15 ALA HN 15 ALA HA 3.26 # peak 2034 15 ALA HN 15 ALA QB 4.41 # peak 2031 15 ALA HN 16 LYS+ HN 4.48 # peak 2041 15 ALA HN 18 ARG+ HA 6.00 # peak 2035 was 2.92 ov 15 ALA HN 18 ARG+ HD3 4.67 # peak 2033 15 ALA HN 18 ARG+ HE 6.00 # peak 2036 15 ALA HA 15 ALA QB 3.72 # peak 1023 15 ALA HA 16 LYS+ HN 3.95 # peak 2105 15 ALA HA 17 ASP- HN 4.59 # peak 2206 15 ALA HN 17 ASP- HA 6.00 # peak 1571 15 ALA HA 18 ARG+ HN 3.57 # peak 2311 15 ALA HA 18 ARG+ HA 6.00 # peak 2751 was 3.30 ov 15 ALA HA 18 ARG+ HB2 4.25 # peak 2906 15 ALA HA 18 ARG+ HG2 4.59 # peak 2907 15 ALA HA 18 ARG+ HG3 4.18 # peak 2900 15 ALA HA 18 ARG+ HD3 4.78 # peak 2911 15 ALA HA 18 ARG+ HD2 4.86 # peak 2908 15 ALA HA 18 ARG+ HE 5.24 # peak 2581 # 15 ALA HA 42 ILE QG2 7.03 # peak 2904 # 15 ALA HA 42 ILE QD1 5.81 # peak 2902 15 ALA HA 45 VAL HB 4.59 # peak 2910 15 ALA HA 45 VAL QG2 6.27 # peak 2901 15 ALA HA 45 VAL QG1 7.03 # peak 2903 15 ALA HA 46 PRO HG2 6.00 # peak 2909 was 5.13 ov 15 ALA HA 49 PHE HZ 6.00 # peak 2956 15 ALA QB 18 ARG+ HG3 7.03 # peak 2895 15 ALA QB 18 ARG+ HD3 6.00 # peak 2761 was 4.56 ov 15 ALA QB 18 ARG+ HE 6.00 # peak 2580 # 15 ALA QB 42 ILE QG2 8.06 # peak 2899 # 15 ALA QB 42 ILE QD1 5.81 # peak 2897 15 ALA QB 45 VAL HN 7.03 # peak 2444 15 ALA QB 45 VAL HA 5.77 # peak 2674 15 ALA QB 45 VAL HB 5.36 # peak 2684 15 ALA QB 45 VAL QG2 8.06 # peak 2896 15 ALA QB 45 VAL QG1 7.75 # peak 2898 16 LYS+ HN 16 LYS+ HA 3.00 # peak 1273 16 LYS+ HN 16 LYS+ HB2 3.50 # peak 1325 was 3.00 ov 16 LYS+ HN 16 LYS+ HB3 3.07 # peak 1274 16 LYS+ HN 16 LYS+ HG3 3.00 # peak 2102 16 LYS+ HN 16 LYS+ HG2 4.25 # peak 1275 16 LYS+ HN 16 LYS+ HD2 5.16 # peak 2103 16 LYS+ HN 17 ASP- HN 3.15 # peak 2108 16 LYS+ HN 17 ASP- HA 5.00 # peak 2110 was 4.10 ov 16 LYS+ HN 17 ASP- HB3 4.14 # peak 2109 16 LYS+ HN 18 ARG+ HN 4.44 # peak 2107 16 LYS+ HN 42 ILE QD1 7.03 # peak 2963 16 LYS+ HN 45 VAL QG1 7.03 # peak 2101 16 LYS+ HA 16 LYS+ HB2 2.31 # peak 1314 16 LYS+ HA 16 LYS+ HB3 2.58 # peak 1312 16 LYS+ HA 16 LYS+ HG3 4.14 # peak 1307 16 LYS+ HA 16 LYS+ HG2 5.35 # peak 1309 16 LYS+ HA 16 LYS+ HD2 4.10 # peak 1316 16 LYS+ HA 16 LYS+ HE2 6.00 # peak 1310 16 LYS+ HA 16 LYS+ HE3 6.00 # peak 1311 16 LYS+ HA 17 ASP- HN 3.80 # peak 2208 16 LYS+ HA 17 ASP- HA 6.00 # peak 2658 16 LYS+ HA 17 ASP- HB3 5.00 # peak 2826 was 3.64 ov 16 LYS+ HA 18 ARG+ HN 4.06 # peak 2314 16 LYS+ HA 45 VAL QG2 7.03 # peak 2824 16 LYS+ HA 45 VAL QG1 6.00 # peak 2825 was 5.28 ov 16 LYS+ HB2 16 LYS+ HG2 3.99 # peak 1348 16 LYS+ HB2 16 LYS+ HE2 6.00 # peak 1302 16 LYS+ HB2 16 LYS+ HE3 5.43 # peak 1301 16 LYS+ HB2 17 ASP- HA 4.78 # peak 2668 16 LYS+ HB3 16 LYS+ HG3 2.62 # peak 1346 16 LYS+ HB3 16 LYS+ HG2 3.38 # peak 1344 16 LYS+ HB3 16 LYS+ HE2 6.00 # peak 1333 16 LYS+ HB3 16 LYS+ HE3 6.00 # peak 1334 16 LYS+ HB3 17 ASP- HA 6.00 # peak 2667 16 LYS+ HG3 16 LYS+ HG2 2.20 # peak 1341 16 LYS+ HG3 16 LYS+ HE2 6.00 # peak 1330 16 LYS+ HG3 16 LYS+ HE3 4.40 # peak 1326 16 LYS+ HG3 17 ASP- HN 4.63 # peak 2203 16 LYS+ HG3 17 ASP- HA 6.00 # peak 2657 16 LYS+ HG3 18 ARG+ HN 6.00 # peak 2308 16 LYS+ HG2 16 LYS+ HD2 4.02 # peak 1342 16 LYS+ HG2 16 LYS+ HE2 6.00 # peak 1328 16 LYS+ HG2 16 LYS+ HE3 4.86 # peak 1327 16 LYS+ HG2 17 ASP- HN 6.00 # peak 2202 16 LYS+ HG2 17 ASP- HA 6.00 # peak 2659 16 LYS+ HD2 16 LYS+ HE2 6.00 # peak 1306 16 LYS+ HD2 16 LYS+ HE3 3.83 # peak 1305 16 LYS+ HD2 17 ASP- HA 6.00 # peak 2666 17 ASP- HN 17 ASP- HA 3.45 # peak 1503 17 ASP- HN 17 ASP- HB2 3.26 # peak 1741 17 ASP- HN 17 ASP- HB3 3.23 # peak 1504 17 ASP- HN 18 ARG+ HN 3.15 # peak 2210 17 ASP- HN 18 ARG+ HA 4.63 # peak 2209 17 ASP- HN 18 ARG+ HB2 4.94 # peak 2204 17 ASP- HN 18 ARG+ HB3 5.85 # peak 2201 17 ASP- HN 18 ARG+ HG3 6.00 # peak 2199 17 ASP- HN 18 ARG+ HD3 4.44 # peak 2211 17 ASP- HA 17 ASP- HB2 2.81 # peak 1730 17 ASP- HA 17 ASP- HB3 2.58 # peak 1731 17 ASP- HA 18 ARG+ HN 3.38 # peak 2315 17 ASP- HA 53 GLN HE22 6.00 # peak 2988 17 ASP- HB2 17 ASP- HB3 2.28 # peak 1733 17 ASP- HB3 18 ARG+ HN 3.53 # peak 2313 17 ASP- HB3 18 ARG+ HA 5.00 # peak 2754 was 3.42 ov 18 ARG+ HN 18 ARG+ HA 3.26 # peak 1074 18 ARG+ HN 18 ARG+ HB2 2.96 # peak 1076 18 ARG+ HN 18 ARG+ HB3 3.50 # peak 1077 was 3.26 ov 18 ARG+ HN 18 ARG+ HG2 3.49 # peak 1075 18 ARG+ HN 18 ARG+ HG3 4.40 # peak 1078 18 ARG+ HN 18 ARG+ HD3 6.00 # peak 2457 18 ARG+ HN 18 ARG+ HD2 4.14 # peak 2309 18 ARG+ HN 18 ARG+ HE 5.62 # peak 2316 18 ARG+ HN 19 VAL HN 5.01 # peak 1892 18 ARG+ HN 45 VAL HB 6.00 # peak 2312 18 ARG+ HN 45 VAL QG2 7.03 # peak 2305 18 ARG+ HN 45 VAL QG1 7.03 # peak 2306 18 ARG+ HN 46 PRO HD2 6.00 # peak 2998 18 ARG+ HA 18 ARG+ HB2 3.38 # peak 1098 18 ARG+ HA 18 ARG+ HB3 3.45 # peak 2758 18 ARG+ HA 18 ARG+ HG3 3.23 # peak 1079 18 ARG+ HA 18 ARG+ HD2 4.67 # peak 2757 18 ARG+ HA 18 ARG+ HE 6.00 # peak 2582 18 ARG+ HA 19 VAL HN 3.50 # peak 1861 was 3.38 ov with 52ha 18 ARG+ HA 49 PHE HA 5.00 # peak 2566 sov was 4.37 18 ARG+ HA 49 PHE HB2 5.24 # peak 2752 18 ARG+ HA 49 PHE HB3 6.00 # peak 2755 18 ARG+ HA 49 PHE HD1 6.00 # peak 2960 was 5.58 ov 18 ARG+ HA 49 PHE HD2 6.00 # peak 2965 18 ARG+ HB2 18 ARG+ HB3 2.96 # peak 1102 18 ARG+ HB2 18 ARG+ HG3 3.95 # peak 1084 18 ARG+ HB2 18 ARG+ HD3 4.00 # peak 2763 was 3.76 sov 18 ARG+ HB2 18 ARG+ HE 6.00 # peak 1110 18 ARG+ HB2 19 VAL HN 4.78 # peak 1863 18 ARG+ HB2 20 ASP- HA 5.00 # peak 2718 was 3.99 ov 18 ARG+ HB2 45 VAL HA 5.43 # peak 2675 18 ARG+ HB2 45 VAL QG2 7.03 # peak 2768 18 ARG+ HB2 46 PRO HG2 5.43 # peak 2794 18 ARG+ HB2 46 PRO HD2 4.86 # peak 2809 18 ARG+ HB2 46 PRO HD3 4.25 # peak 2810 18 ARG+ HB2 49 PHE HA 6.00 # peak 2565 18 ARG+ HB2 49 PHE HB2 4.18 # peak 2575 18 ARG+ HB2 49 PHE HB3 5.13 # peak 2571 18 ARG+ HB3 18 ARG+ HG2 3.64 # peak 1116 18 ARG+ HB3 18 ARG+ HG3 4.06 # peak 1081 18 ARG+ HB3 18 ARG+ HD3 3.99 # peak 1851 18 ARG+ HB3 18 ARG+ HD2 3.99 # peak 2767 18 ARG+ HB3 18 ARG+ HE 6.00 # peak 1111 18 ARG+ HB3 19 VAL HN 4.56 # peak 1862 18 ARG+ HB3 45 VAL HA 6.00 # peak 2673 18 ARG+ HB3 45 VAL QG2 7.03 # peak 2769 18 ARG+ HB3 45 VAL QG1 7.03 # peak 2770 18 ARG+ HB3 49 PHE HA 5.43 # peak 2558 18 ARG+ HB3 49 PHE HB3 4.29 # peak 2570 18 ARG+ HG2 18 ARG+ HG3 2.85 # peak 1086 18 ARG+ HG2 18 ARG+ HE 5.70 # peak 1109 18 ARG+ HG2 19 VAL HN 6.00 # peak 1864 18 ARG+ HG2 49 PHE HA 6.00 # peak 2559 was 4.37 ov 18 ARG+ HG2 49 PHE HB3 3.49 # peak 2572 18 ARG+ HG2 49 PHE HD1 5.39 # peak 2400 18 ARG+ HG2 49 PHE HD2 6.00 # peak 2405 18 ARG+ HG3 18 ARG+ HD3 3.23 # peak 1082 18 ARG+ HG3 18 ARG+ HD2 2.81 # peak 1083 18 ARG+ HG3 18 ARG+ HE 6.00 # peak 1087 18 ARG+ HG3 19 VAL HN 6.00 # peak 1889 18 ARG+ HG3 49 PHE HB2 6.00 # peak 2576 18 ARG+ HG3 49 PHE HB3 6.00 # peak 2569 18 ARG+ HG3 49 PHE HZ 6.00 # peak 2978 18 ARG+ HD3 18 ARG+ HD2 2.20 # peak 1119 18 ARG+ HD3 18 ARG+ HE 6.00 # peak 1106 18 ARG+ HD3 19 VAL HN 6.00 # peak 1291 18 ARG+ HD3 45 VAL QG2 5.89 # peak 2759 18 ARG+ HD3 45 VAL QG1 7.03 # peak 2760 was 5.93 ov 18 ARG+ HD3 49 PHE HE1 6.00 # peak 2994 18 ARG+ HD3 49 PHE HD2 6.00 # peak 2369 18 ARG+ HD2 18 ARG+ HE 6.00 # peak 1108 18 ARG+ HD2 45 VAL QG2 6.00 # peak 2764 18 ARG+ HD2 45 VAL QG1 7.03 # peak 2765 was 6.19 ov 18 ARG+ HD2 47 TRP HA 6.00 # peak 2607 ## 18 ARG+ HD2 47 TRP HD1 6.50 # peak 2974 was 4.89 ov 18 ARG+ HD2 49 PHE HA 5.16 # peak 2560 18 ARG+ HD2 49 PHE HB3 3.49 # peak 2573 18 ARG+ HE 45 VAL QG2 7.03 # peak 2578 19 VAL HN 19 VAL HA 3.68 # peak 49 19 VAL HN 19 VAL HB 3.64 # peak 133 19 VAL HN 19 VAL QG1 5.66 # peak 48 19 VAL HN 19 VAL QG2 5.66 # peak 47 19 VAL HN 20 ASP- HN 5.51 # peak 1894 19 VAL HN 20 ASP- HB3 6.00 # peak 1253 19 VAL HN 49 PHE HA 6.00 # peak 1255 19 VAL HN 49 PHE HB2 6.00 # peak 1866 19 VAL HN 50 LYS+ HN 6.00 # peak 1293 19 VAL HN 52 LEU HA 6.00 # ov with 18ha 19 VAL HA 19 VAL HB 3.11 # peak 50 19 VAL HA 19 VAL QG1 3.68 # peak 23 19 VAL HA 19 VAL QG2 3.57 # peak 20 19 VAL HA 20 ASP- HN 3.50 # peak 1986 was 2.54 ov 19 VAL HA 20 ASP- HB2 4.40 # peak 2812 19 VAL HA 20 ASP- HB3 6.00 # peak 2811 19 VAL HA 46 PRO HG3 6.00 # peak 2813 19 VAL HB 19 VAL QG1 3.34 # peak 16 19 VAL HB 19 VAL QG2 3.65 # peak 85 19 VAL HB 20 ASP- HN 3.72 # peak 1979 19 VAL HB 49 PHE HA 5.92 # peak 2561 19 VAL QG1 50 LYS+ HN 7.03 # peak 1608 19 VAL QG2 20 ASP- HN 4.44 # peak 1975 19 VAL QG2 20 ASP- HA 6.34 # peak 2727 19 VAL QG2 21 CYSS HN 7.03 # peak 1942 19 VAL QG2 21 CYSS HA 5.74 # peak 2732 19 VAL QG2 49 PHE HA 7.03 # peak 2557 19 VAL QG2 49 PHE HB3 5.58 # peak 2577 20 ASP- HN 20 ASP- HA 3.34 # peak 1508 20 ASP- HN 20 ASP- HB2 2.85 # peak 1509 20 ASP- HN 20 ASP- HB3 3.50 # peak 1510 20 ASP- HN 21 CYSS HN 4.67 # peak 1952 20 ASP- HN 46 PRO HB2 6.00 # peak 1980 20 ASP- HN 46 PRO HB3 6.00 # peak 1976 20 ASP- HN 46 PRO HG2 5.24 # peak 1978 20 ASP- HN 46 PRO HG3 5.16 # peak 1977 20 ASP- HN 46 PRO HD2 6.00 # peak 1984 20 ASP- HN 46 PRO HD3 6.00 # peak 1982 20 ASP- HN 49 PHE HA 5.35 # peak 1985 20 ASP- HN 49 PHE HB2 6.00 # peak 1981 20 ASP- HN 49 PHE HB3 6.00 # peak ov with 1510 20 ASP- HA 20 ASP- HB2 3.15 # peak 1506 20 ASP- HA 20 ASP- HB3 2.66 # peak 1507 20 ASP- HA 21 CYSS HN 2.73 # peak 1940 20 ASP- HA 22 GLY HN 3.53 # peak 1962 20 ASP- HA 46 PRO HB2 3.87 # peak 2723 20 ASP- HA 46 PRO HB3 3.95 # peak 2719 20 ASP- HA 46 PRO HG2 3.99 # peak 2721 20 ASP- HA 46 PRO HG3 4.56 # peak 2720 20 ASP- HA 49 PHE HA 3.00 # peak 2568 20 ASP- HA 49 PHE HB2 4.90 # peak 2717 20 ASP- HB2 20 ASP- HB3 2.20 # peak 1516 20 ASP- HB2 21 CYSS HN 4.21 # peak 1937 20 ASP- HB2 22 GLY HN 4.59 # peak 1958 20 ASP- HB2 46 PRO HA 5.39 # peak 2808 20 ASP- HB2 46 PRO HB2 3.95 # peak 2725 20 ASP- HB2 46 PRO HG2 4.29 # peak 2724 20 ASP- HB3 21 CYSS HN 6.00 # peak 1337 20 ASP- HB3 22 GLY HN 6.00 # peak 1371 20 ASP- HB3 46 PRO HA 6.00 # peak 2807 was 4.63 ov 20 ASP- HB3 46 PRO HD2 5.73 # peak 2795 20 ASP- HB3 46 PRO HD3 5.89 # peak 2796 21 CYSS HN 21 CYSS HA 3.38 # peak 1456 21 CYSS HN 21 CYSS HB3 3.15 # peak 1457 21 CYSS HN 21 CYSS HB2 3.23 # peak 1458 21 CYSS HN 22 GLY QA 5.43 # peak 1954 21 CYSS HN 23 TYR HN 6.00 # peak 1950 21 CYSS HN 23 TYR HB2 6.00 # peak 2948 21 CYSS HN 23 TYR QD 8.14 # peak 1949 21 CYSS HN 46 PRO HB2 6.00 # peak 1345 21 CYSS HN 46 PRO HB3 6.00 # peak 1343 21 CYSS HN 46 PRO HG3 6.00 # peak 1344 21 CYSS HN 48 CYSS HA 6.00 # peak 2985 21 CYSS HN 48 CYSS HB2 6.00 # peak 1939 21 CYSS HN 49 PHE HN 6.00 # peak 1910 21 CYSS HN 49 PHE HA 3.11 # peak 1947 21 CYSS HN 49 PHE HB2 5.73 # peak 1938 21 CYSS HN 50 LYS+ HN 4.40 # peak 1951 21 CYSS HN 50 LYS+ HB2 6.00 # peak 1955 21 CYSS HA 21 CYSS HB3 2.70 # peak 1416 was 2.66 sov 21 CYSS HA 21 CYSS HB2 2.81 # peak 1417 21 CYSS HA 22 GLY HN 3.72 # peak 1961 21 CYSS HA 49 PHE HA 4.48 # peak 2567 21 CYSS HA 50 LYS+ HN 5.28 # peak 2061 21 CYSS HA 50 LYS+ HG2 3.23 # peak 2734 21 CYSS HA 50 LYS+ HG3 3.23 # peak 2733 21 CYSS HA 50 LYS+ HE3 3.99 # peak 2735 21 CYSS HB3 21 CYSS HB2 2.50 # peak 1418 21 CYSS HB3 22 GLY HN 5.00 # peak 1960 was 3.95 ov 21 CYSS HB3 23 TYR QD 8.14 # peak 2488 21 CYSS HB3 23 TYR QE 8.13 # peak 2489 21 CYSS HB3 49 PHE HN 6.00 # peak 1913 21 CYSS HB3 49 PHE HA 4.18 # peak 2564 21 CYSS HB2 22 GLY HN 3.87 # peak 1959 21 CYSS HB2 23 TYR HN 6.00 # peak 2995 21 CYSS HB2 23 TYR QD 8.14 # peak 2484 21 CYSS HB2 23 TYR QE 8.13 # peak 2485 21 CYSS HB2 49 PHE HN 6.00 # peak 1912 21 CYSS HB2 49 PHE HA 5.01 # peak 2563 21 CYSS HB2 50 LYS+ HN 5.73 # peak 2063 22 GLY HN 22 GLY QA 3.99 # peak 1518 22 GLY HN 23 TYR HN 3.42 # peak 1964 22 GLY HN 23 TYR HA 6.00 # peak 1968 22 GLY HN 23 TYR HB3 6.00 # peak 2950 22 GLY HN 23 TYR HB2 6.00 # peak 2949 22 GLY HN 23 TYR QD 8.14 # peak 1965 22 GLY HN 26 VAL QG2 6.00 # peak 1956 miss was 37hb2 22 GLY HN 48 CYSS HB2 6.00 # peak 2944 22 GLY HN 49 PHE HA 4.29 # peak 1966 22 GLY QA 23 TYR HN 4.25 # peak 2254 22 GLY QA 23 TYR HA 6.88 # peak 2624 22 GLY QA 23 TYR QD 9.02 # peak 2491 22 GLY QA 48 CYSS HN 6.88 # peak 2946 23 TYR HN 23 TYR HA 3.64 # peak 1487 23 TYR HN 23 TYR HB3 4.14 # peak 1488 23 TYR HN 23 TYR HB2 3.53 # peak 1489 23 TYR HN 23 TYR QD 6.77 # peak 2358 23 TYR HN 26 VAL HB 6.00 # peak 2414 23 TYR HN 26 VAL QG2 5.70 # peak 2253 23 TYR HA 23 TYR HB3 2.54 # peak 1493 23 TYR HA 23 TYR HB2 2.90 # peak 1494 was 2.58 ov 23 TYR HA 23 TYR QD 7.19 # peak 2348 23 TYR HA 23 TYR QE 8.13 # peak 2497 23 TYR HA 24 PRO HG2 5.00 # peak 2622 was 4.18 ov 23 TYR HA 24 PRO HG3 5.00 # peak 2621 was 3.83 ov 23 TYR HA 24 PRO HD2 2.20 # peak 2625 23 TYR HA 26 VAL QG1 6.53 # peak 2619 23 TYR HA 26 VAL QG2 7.03 # peak 2618 was 5.93 ov 23 TYR HB3 23 TYR HB2 2.20 # peak 1497 23 TYR HB3 23 TYR QD 7.23 # peak 2487 23 TYR HB3 23 TYR QE 8.13 # peak 2486 23 TYR HB3 24 PRO HD2 3.30 # peak 2613 23 TYR HB3 24 PRO HD3 4.44 # peak 2874 23 TYR HB2 23 TYR QD 7.23 # peak 2490 23 TYR HB2 23 TYR QE 8.13 # peak 2482 23 TYR HB2 24 PRO HD2 3.30 # peak 2614 was 2.62 ov 23 TYR HB2 24 PRO HD3 5.00 # peak 2875 was 3.34 ov 23 TYR QD 23 TYR QE 7.35 # peak 1033 23 TYR QD 26 VAL HA 8.14 # peak 2495 23 TYR QD 26 VAL HB 8.14 # peak 2477 23 TYR QD 26 VAL QG1 9.17 # peak 2467 23 TYR QD 26 VAL QG2 9.17 # peak 2466 23 TYR QD 31 CYSS HA 8.14 # peak 2493 23 TYR QD 34 ARG+ HB2 8.14 # peak 2474 23 TYR QD 34 ARG+ HB3 8.14 # peak 2478 23 TYR QD 34 ARG+ HG2 8.14 # peak 2473 23 TYR QD 34 ARG+ HG3 8.14 # peak 2470 23 TYR QD 34 ARG+ HD3 8.14 # peak 2480 23 TYR HE1 24 PRO HD2 6.00 # peak 2966 23 TYR HE1 24 PRO HD3 6.00 # peak 2967 23 TYR QE 26 VAL HB 8.13 # peak 2476 23 TYR QE 26 VAL QG1 9.16 # peak 2469 23 TYR QE 26 VAL QG2 9.16 # peak 2468 23 TYR QE 27 THR HN 8.13 # peak 2245 23 TYR HE1 30 GLU- QG 6.88 # peak 2977 23 TYR QE 31 CYSS HA 8.13 # peak 2494 23 TYR QE 34 ARG+ HA 8.13 # peak 2496 23 TYR QE 34 ARG+ HB2 8.13 # peak 2475 23 TYR QE 34 ARG+ HB3 8.13 # peak 2479 23 TYR QE 34 ARG+ HG2 8.13 # peak 2472 23 TYR QE 34 ARG+ HG3 8.13 # peak 2471 23 TYR QE 34 ARG+ HD3 8.13 # peak 2481 24 PRO HG2 24 PRO HD2 2.47 # peak 2616 24 PRO HG2 25 HIS+ HD2 5.66 # peak 2517 24 PRO HG3 24 PRO HD2 2.20 # peak 2615 24 PRO HG3 24 PRO HD3 3.68 # peak 2876 24 PRO HG3 25 HIS+ HD2 6.00 # peak 2516 24 PRO HD2 25 HIS+ HD2 6.00 # peak 2521 24 PRO HD2 26 VAL QG2 6.00 # peak 2882 ov was 5.85 24 PRO HD3 26 VAL QG1 6.00 # peak 2881 ov was 4.67 24 PRO HD3 26 VAL QG2 5.00 # peak 2880 ov was 4.14 ## 24 PRO HD3 48 CYSS HB2 6.00 # peak 2879 was 3.99 ov remove temp 25 HIS+ HN 25 HIS+ HA 4.14 # peak 1725 25 HIS+ HN 25 HIS+ HB3 5.05 # peak 1724 25 HIS+ HA 25 HIS+ HB2 3.72 # peak 1809 25 HIS+ HA 25 HIS+ HB3 2.43 # peak 1807 25 HIS+ HA 25 HIS+ HD2 5.05 # peak 2524 25 HIS+ HA 25 HIS+ HE1 6.50 # peak 2528 +0.5 as HIS 25 HIS+ HA 26 VAL HN 3.15 # peak 2285 25 HIS+ HB3 25 HIS+ HD2 3.26 # peak 2520 25 HIS+ HB3 25 HIS+ HE1 6.00 # peak 2525 25 HIS+ HD2 25 HIS+ HE1 6.00 # peak 2529 25 HIS+ HD2 26 VAL QG2 7.03 # peak 2512 25 HIS+ HD2 31 CYSS HA 6.00 # peak 2522 25 HIS+ HD2 34 ARG+ HB3 4.37 # peak 2518 25 HIS+ HD2 34 ARG+ HG2 4.02 # peak 2515 25 HIS+ HD2 34 ARG+ HG3 6.00 # peak 2527 25 HIS+ HE1 34 ARG+ HB3 6.00 # peak 2514 25 HIS+ HE1 34 ARG+ HG2 6.00 # peak 2513 26 VAL HN 26 VAL HA 3.19 # peak 1732 26 VAL HN 26 VAL HB 3.50 # peak 1733 was 3.11 ov 26 VAL HN 26 VAL QG2 3.91 # peak 1734 26 VAL HA 26 VAL HB 2.35 # peak 2744 26 VAL HA 26 VAL QG1 3.57 # peak 40 26 VAL HA 26 VAL QG2 3.65 # peak 39 26 VAL HA 27 THR HN 2.88 # peak 2239 26 VAL HA 38 PHE HE1 6.00 # peak 2949 26 VAL HB 26 VAL QG1 3.76 # peak 8 26 VAL HB 26 VAL QG2 3.57 # peak 9 26 VAL HB 31 CYSS HN 5.00 # peak 2082 was 4.48 ov 26 VAL HB 38 PHE HE1 6.00 # peak 2972 26 VAL QG1 26 VAL QG2 5.74 # peak 11 26 VAL QG1 27 THR HN 4.90 # peak 2240 26 VAL QG1 28 PRO HA 7.03 # peak 2893 was 6.08 ov 26 VAL QG1 31 CYSS HN 4.98 # peak 2080 26 VAL QG1 31 CYSS HA 5.36 # peak 2841 26 VAL QG1 31 CYSS HB2 3.91 # peak 2554 26 VAL QG1 31 CYSS HB3 7.03 # peak 2843 ov was 4.37 26 VAL QG1 47 TRP HD1 6.00 # peak 2388 was 5.20 ov 26 VAL QG2 31 CYSS HA 7.03 # peak 2842 26 VAL QG2 31 CYSS HB2 4.29 # peak 2556 26 VAL QG2 31 CYSS HB3 4.98 # peak 2844 26 VAL QG2 38 PHE QD 7.71 # peak 2378 26 VAL QG2 38 PHE QE 7.67 # peak 2437 26 VAL QG2 38 PHE HZ 5.20 # peak 2438 26 VAL QG2 47 TRP HA 7.03 # peak 2605 26 VAL QG2 47 TRP HB3 7.03 # peak 2611 26 VAL QG2 47 TRP HE3 6.69 # peak 2215 26 VAL QG2 48 CYSS HB2 3.38 # peak 2532 26 VAL QG2 48 CYSS HB3 3.30 # peak 2533 27 THR HN 27 THR HA 3.38 # peak 2238 27 THR HN 27 THR HB 4.52 # peak 2237 27 THR HN 27 THR QG2 7.03 # peak 2402 27 THR HN 30 GLU- HA 6.00 # peak 2993 27 THR HN 30 GLU- HB2 6.00 # peak 2405 27 THR HN 30 GLU- HB3 6.00 # peak 2403 27 THR HN 30 GLU- QG 6.88 # peak 2244 27 THR HA 27 THR QG2 3.42 # peak 2698 27 THR HA 28 PRO HD2 5.00 # peak 2700 was 2.47 in water 27 THR HA 28 PRO HD3 2.39 # peak 2699 27 THR HA 38 PHE QD 8.12 # peak 2463 27 THR HA 38 PHE QE 8.12 # peak 2464 27 THR HA 38 PHE HZ 6.00 # peak 2465 27 THR HB 28 PRO HD2 2.66 # peak 2702 27 THR HB 28 PRO HD3 2.92 # peak 2701 27 THR QG2 28 PRO HD2 4.60 # peak 2887 27 THR QG2 28 PRO HD3 4.25 # peak 2890 27 THR QG2 30 GLU- HN 7.03 # peak 2424 27 THR QG2 30 GLU- HA 5.47 # peak 2830 27 THR QG2 30 GLU- QG 7.90 # peak 2837 27 THR QG2 38 PHE HE1 7.03 # peak 2973 27 THR QG2 38 PHE HZ 7.03 # peak 2442 28 PRO HA 28 PRO HB2 2.58 # peak 314 28 PRO HA 28 PRO HG3 3.68 # peak 2892 28 PRO HA 30 GLU- HN 4.78 # peak 2264 28 PRO HA 31 CYSS HN 6.00 # peak 1684 28 PRO HA 32 ASN HN 6.00 # peak 1790 28 PRO HA 38 PHE HB3 2.66 # peak 1830 28 PRO HA 38 PHE HB2 3.99 # peak 2894 28 PRO HA 38 PHE QE 6.98 # peak 2458 28 PRO HA 38 PHE HZ 4.94 # peak 2961 28 PRO HB2 28 PRO HG3 3.04 # peak 280 28 PRO HB2 28 PRO HD2 3.80 # peak 177 28 PRO HB2 28 PRO HD3 3.61 # peak 279 28 PRO HB2 29 LYS+ HN 5.00 # peak 2221 was 3.38 ov 28 PRO HB2 38 PHE QD 6.56 # peak 2379 28 PRO HB2 38 PHE QE 7.40 # peak 2439 28 PRO HB2 38 PHE HZ 6.00 # peak 2970 28 PRO HB3 28 PRO HG3 3.04 # peak 183 ##28 PRO QB 32 ASN HA 6.00 # peak 2629 remove temp 28 PRO HG2 28 PRO HG3 2.28 # peak 175 28 PRO HG2 28 PRO HD2 3.45 # peak 178 28 PRO HG2 28 PRO HD3 2.50 # peak 288 28 PRO HG2 38 PHE QD 7.86 # peak 2380 28 PRO HG2 38 PHE QE 7.70 # peak 2440 28 PRO HG2 38 PHE HZ 5.43 # peak 2441 28 PRO HG3 28 PRO HD2 3.80 # peak 167 28 PRO HG3 28 PRO HD3 3.42 # peak 165 28 PRO HG3 29 LYS+ HN 6.00 # peak 2219 28 PRO HG3 38 PHE QD 8.12 # peak 2436 28 PRO HG3 38 PHE QE 7.25 # peak 2435 28 PRO HG3 38 PHE HZ 5.51 # peak 2434 ## 28 PRO HG3 47 TRP HZ2 6.00 # peak 2969 miss 28 PRO HD2 28 PRO HD3 2.28 # peak 184 28 PRO HD2 29 LYS+ HN 4.94 # peak 2224 28 PRO HD2 38 PHE HE1 5.47 # peak 2958 28 PRO HD2 38 PHE HZ 6.00 # peak 2962 28 PRO HD3 29 LYS+ HN 4.86 # peak 2223 28 PRO HD3 29 LYS+ HA 5.77 # peak 2854 28 PRO HD3 38 PHE QD 6.30 # peak 2383 29 LYS+ HN 29 LYS+ HA 3.26 # peak 1277 29 LYS+ HN 29 LYS+ HB2 3.15 # peak 1278 29 LYS+ HN 29 LYS+ HB3 3.11 # peak 1282 29 LYS+ HN 30 GLU- HN 3.45 # peak 2226 29 LYS+ HN 31 CYSS HN 4.44 # peak 2091 29 LYS+ HN 30 GLU- HB2 6.00 # peak 2999 29 LYS+ HN 30 GLU- HB3 6.00 # peak 3000 29 LYS+ HN 32 ASN QB 6.88 # peak 2382 29 LYS+ HA 29 LYS+ HB2 2.62 # peak 1289 29 LYS+ HA 29 LYS+ HB3 3.30 # peak 1291 was 2.62 ov 29 LYS+ HA 29 LYS+ HG2 3.30 # peak 1292 29 LYS+ HA 29 LYS+ HG3 3.99 # peak 1293 29 LYS+ HA 29 LYS+ HD2 3.26 # peak 1290 29 LYS+ HA 29 LYS+ QE 6.69 # peak 1288 29 LYS+ HA 32 ASN HN 3.38 # peak 2847 ## 29 LYS+ HA 32 ASN HA 3.91 # peak 2634 temp remove 29 LYS+ HA 32 ASN QB 3.91 # peak 2846 29 LYS+ HB2 29 LYS+ HB3 2.43 # peak 2848 29 LYS+ HB2 29 LYS+ QE 6.88 # peak 1270 29 LYS+ HB3 29 LYS+ QE 6.88 # peak 1295 29 LYS+ HB3 30 GLU- HN 3.34 # peak 2262 29 LYS+ HG2 29 LYS+ QE 6.15 # peak 1271 29 LYS+ HG3 29 LYS+ QE 6.53 # peak 1276 29 LYS+ HD2 29 LYS+ QE 5.39 # peak 1268 29 LYS+ HD2 30 GLU- HA 4.44 # peak 2845 30 GLU- HN 30 GLU- HA 3.15 # peak 1620 30 GLU- HN 30 GLU- HB2 3.23 # peak 2263 30 GLU- HN 30 GLU- HB3 3.19 # peak 1622 30 GLU- HN 30 GLU- QG 5.39 # peak 1621 30 GLU- HN 31 CYSS HN 3.11 # peak 2090 30 GLU- HN 31 CYSS HA 5.00 # peak 2266 ov was 3.91 30 GLU- HN 31 CYSS HB2 6.00 # peak 2267 sov was 4.02 30 GLU- HN 31 CYSS HB3 6.00 # peak 2265 sov was 4.25 30 GLU- HA 30 GLU- HB2 2.62 # peak 2827 30 GLU- HA 30 GLU- HB3 2.85 # peak 1628 30 GLU- HA 30 GLU- QG 5.47 # peak 1630 30 GLU- HA 31 CYSS HN 3.95 # peak 2088 30 GLU- HA 32 ASN HN 5.20 # peak 2121 30 GLU- HA 33 ASN HN 3.42 # peak 2017 30 GLU- HA 33 ASN HB3 2.77 # peak 2829 30 GLU- HA 33 ASN HB2 3.00 # peak 2828 30 GLU- HB3 33 ASN HN 4.78 # peak 2025 31 CYSS HN 31 CYSS HA 3.00 # peak 1633 31 CYSS HN 31 CYSS HB2 3.50 # peak 391 was 2.85 ov 31 CYSS HN 31 CYSS HB3 2.92 # peak 1648 31 CYSS HN 32 ASN HN 3.38 # peak 2092 31 CYSS HN 32 ASN QB 5.20 # peak 2086 31 CYSS HN 33 ASN HN 6.00 # peak 2022 31 CYSS HN 38 PHE HB2 6.00 # peak 2085 31 CYSS HN 38 PHE QD 8.12 # peak 2089 31 CYSS HA 31 CYSS HB2 3.04 # peak 1413 31 CYSS HA 31 CYSS HB3 2.81 # peak 1412 31 CYSS HA 32 ASN HN 3.38 # peak 2120 31 CYSS HA 33 ASN HN 3.53 # peak 2029 31 CYSS HA 34 ARG+ HN 6.00 # peak 2432 31 CYSS HA 36 CYSS HN 6.00 # peak 2994 31 CYSS HA 38 PHE HB2 5.13 # peak 2838 31 CYSS HA 38 PHE QD 7.78 # peak 2386 31 CYSS HA 38 PHE HE1 6.00 # peak 2959 31 CYSS HA 48 CYSS HA 6.00 # peak 2534 31 CYSS HB2 31 CYSS HB3 2.28 # peak 1655 31 CYSS HB2 32 ASN HN 5.00 # peak 2117 was 3.30 ov ## 31 CYSS HB2 32 ASN HA 5.00 # peak 2631 was 4.56 bad volumn remove temp 31 CYSS HB3 32 ASN HN 3.11 # peak 2119 31 CYSS HB3 32 ASN HA 4.97 # peak 2632 31 CYSS HB3 38 PHE HB2 3.83 # peak 2839 31 CYSS HB3 38 PHE QD 6.15 # peak 2384 32 ASN HN 32 ASN HA 3.23 # peak 1590 32 ASN HN 32 ASN QB 3.91 # peak 1594 32 ASN HN 33 ASN HN 3.26 # peak 2020 32 ASN HN 33 ASN HA 5.09 # peak 2122 32 ASN HN 33 ASN HB3 5.16 # peak 2129 32 ASN HN 34 ARG+ HN 4.06 # peak 2123 32 ASN HN 36 CYSS HN 6.00 # peak 2124 32 ASN HN 38 PHE HB2 6.00 # peak 2128 32 ASN HA 32 ASN QB 3.76 # peak 1589 32 ASN HA 33 ASN HN 3.76 # peak 2021 32 ASN HA 33 ASN HB3 6.00 # peak 2630 32 ASN HA 34 ARG+ HN 4.67 # peak 2272 32 ASN HA 35 GLY HN 3.80 # peak 2165 32 ASN HA 35 GLY HA2 4.71 # peak 2633 32 ASN HA 36 CYSS HN 3.76 # peak 2235 32 ASN HA 37 CYSS HA 5.43 # peak 2635 # 32 ASN HA 42 ILE QG2 7.03 # peak 2628 32 ASN QB 33 ASN HN 6.88 # peak 1484 32 ASN QB 36 CYSS HN 4.94 # peak 2231 # 32 ASN QB 42 ILE QG2 7.90 # peak 2637 33 ASN HN 33 ASN HA 2.96 # peak 1477 33 ASN HN 33 ASN HB3 2.92 # peak 1475 33 ASN HN 33 ASN HB2 3.19 # peak 1476 33 ASN HN 34 ARG+ HN 3.11 # peak 2018 33 ASN HN 34 ARG+ HA 4.94 # peak 2026 33 ASN HN 34 ARG+ HB2 4.48 # peak 2024 33 ASN HN 34 ARG+ HG3 6.00 # peak 2023 33 ASN HN 35 GLY HN 4.37 # peak 2019 33 ASN HN 35 GLY HA2 5.00 # peak 2028 was 4.44 ov 33 ASN HA 33 ASN HB3 3.04 # peak 1481 33 ASN HA 33 ASN HB2 2.47 # peak 1482 33 ASN HA 34 ARG+ HN 3.83 # peak 2270 33 ASN HA 35 GLY HN 5.00 # peak 2164 was 3.95 ov 33 ASN HA 36 CYSS HN 5.16 # peak 2234 33 ASN HB3 33 ASN HB2 2.20 # peak 1485 33 ASN HB3 34 ARG+ HN 3.64 # peak 2268 33 ASN HB2 34 ARG+ HN 3.80 # peak 2274 34 ARG+ HN 34 ARG+ HA 3.34 # peak 1169 34 ARG+ HN 34 ARG+ HB2 3.15 # peak 1166 34 ARG+ HN 34 ARG+ HB3 3.34 # peak 1165 34 ARG+ HN 34 ARG+ HG2 4.21 # peak 1167 34 ARG+ HN 34 ARG+ HG3 4.82 # peak 1168 34 ARG+ HN 34 ARG+ HD2 5.54 # peak 1163 34 ARG+ HN 34 ARG+ HD3 6.00 # peak 1164 34 ARG+ HN 35 GLY HN 3.00 # peak 2166 34 ARG+ HN 35 GLY HA2 4.44 # peak 2273 34 ARG+ HN 36 CYSS HN 6.00 # peak 2437 34 ARG+ HA 34 ARG+ HB2 3.15 # peak 1179 34 ARG+ HA 34 ARG+ HB3 2.58 # peak 1178 34 ARG+ HA 34 ARG+ HG2 3.34 # peak 1180 34 ARG+ HA 34 ARG+ HG3 4.14 # peak 1181 34 ARG+ HA 34 ARG+ HD2 3.49 # peak 1176 34 ARG+ HA 34 ARG+ HD3 3.87 # peak 1177 34 ARG+ HA 35 GLY HN 3.45 # peak 2163 34 ARG+ HA 36 CYSS HN 6.00 # peak 2992 34 ARG+ HB2 34 ARG+ HB3 2.62 # peak 1200 34 ARG+ HB2 34 ARG+ HG3 2.47 # peak 1210 34 ARG+ HB2 34 ARG+ HD2 4.21 # peak 1193 34 ARG+ HB2 34 ARG+ HD3 3.99 # peak 1186 34 ARG+ HB2 34 ARG+ HE 6.00 # peak 1220 34 ARG+ HB2 35 GLY HN 4.10 # peak 2159 34 ARG+ HB2 36 CYSS HN 6.00 # peak 2229 was 4.44 ov 34 ARG+ HB3 34 ARG+ HG2 2.35 # peak 1136 34 ARG+ HB3 34 ARG+ HG3 2.85 # peak 1201 34 ARG+ HB3 34 ARG+ HD2 3.34 # peak 1192 34 ARG+ HB3 34 ARG+ HD3 3.95 # peak 1185 34 ARG+ HB3 34 ARG+ HE 6.00 # peak 1219 34 ARG+ HB3 36 CYSS HN 6.00 # peak 2230 was 4.86 ov 34 ARG+ HG2 34 ARG+ HD2 3.64 # peak 1194 34 ARG+ HG2 34 ARG+ HD3 3.68 # peak 1187 34 ARG+ HG2 34 ARG+ HE 6.00 # peak 1221 34 ARG+ HG2 35 GLY HN 6.00 # peak 1843 34 ARG+ HG3 34 ARG+ HD2 3.72 # peak 1195 34 ARG+ HG3 34 ARG+ HD3 3.53 # peak 1188 34 ARG+ HG3 34 ARG+ HE 6.00 # peak 1222 34 ARG+ HD2 34 ARG+ HE 6.00 # peak 1217 34 ARG+ HD3 34 ARG+ HE 6.00 # peak 1218 35 GLY HN 35 GLY HA1 2.77 # peak 1378 35 GLY HN 35 GLY HA2 2.69 # peak 1377 35 GLY HN 36 CYSS HN 3.00 # peak 2167 35 GLY HN 36 CYSS HB2 4.18 # peak 2160 35 GLY HN 36 CYSS HB3 4.78 # peak 2161 35 GLY HA1 35 GLY HA2 2.50 # peak 1373 35 GLY HA1 36 CYSS HN 3.95 # peak 2227 35 GLY HA2 36 CYSS HN 3.72 # peak 2233 35 GLY HA2 37 CYSS HN 6.00 # peak 2006 was 4.59 ov # 35 GLY HA2 37 CYSS HA 6.00 # peak 1799 was 2.77 ov 36 CYSS HN 36 CYSS HA 2.62 # peak 1691 36 CYSS HN 36 CYSS HB2 3.42 # peak 1675 36 CYSS HN 36 CYSS HB3 3.72 # peak 1674 36 CYSS HN 37 CYSS HN 4.75 # peak 2012 36 CYSS HA 36 CYSS HB2 2.88 # peak 1677 36 CYSS HA 36 CYSS HB3 3.57 # peak 1676 36 CYSS HA 37 CYSS HN 4.10 # peak 2007 ## 36 CYSS HA 49 PHE HN 6.00 # peak 1902 was 5.58 bad volumn - remove temp 36 CYSS HB2 36 CYSS HB3 2.35 # peak 1685 36 CYSS HB2 37 CYSS HN 3.23 # peak 2014 36 CYSS HB2 50 LYS+ HA 5.00 # peak 2706 in water was 3.99 36 CYSS HB3 37 CYSS HN 3.38 # peak 2013 36 CYSS HB3 49 PHE HN 6.00 # peak 1898 36 CYSS HB3 50 LYS+ HN 6.00 # peak 2979 36 CYSS HB3 50 LYS+ HA 4.21 # peak 2705 37 CYSS HN 37 CYSS HA 3.68 # peak 1568 37 CYSS HN 37 CYSS HB2 3.38 # peak 1569 37 CYSS HN 37 CYSS HB3 3.61 # peak 1570 37 CYSS HN 48 CYSS HA 6.00 # peak 2009 was 4.75 ov 37 CYSS HN 49 PHE HN 3.91 # peak 1907 37 CYSS HN 49 PHE HA 6.00 # peak 2010 37 CYSS HN 51 PRO HD2 5.77 # peak 2945 37 CYSS HA 37 CYSS HB2 2.85 # peak 1608 37 CYSS HA 37 CYSS HB3 3.11 # peak 1607 37 CYSS HA 38 PHE HN 2.92 # peak 1723 # 37 CYSS HA 39 ASP- HN 6.00 # peak 2980 spin # 37 CYSS HA 42 ILE QG2 7.03 # peak 2816 # 37 CYSS HA 42 ILE QD1 4.71 # peak 2815 37 CYSS HA 48 CYSS HA 6.00 # peak 2535 37 CYSS HA 49 PHE HN 6.00 # peak 1900 37 CYSS HB2 37 CYSS HB3 3.26 # peak 1609 37 CYSS HB2 38 PHE HN 3.99 # peak 2042 37 CYSS HB2 38 PHE HA 4.18 # peak 2548 37 CYSS HB2 39 ASP- HN 5.66 # peak 1914 37 CYSS HB2 48 CYSS HA 4.14 # peak 2531 37 CYSS HB2 49 PHE HN 6.00 # peak 1878 37 CYSS HB3 38 PHE HN 4.02 # peak 2043 37 CYSS HB3 38 PHE HA 6.00 # peak 2551 # 37 CYSS HB3 42 ILE QD1 6.00 # peak 2818 37 CYSS HB3 48 CYSS HA 6.00 # peak 2537 37 CYSS HB3 49 PHE HN 6.00 # peak 1895 37 CYSS HB3 49 PHE HD1 5.62 # peak 2409 37 CYSS HB3 49 PHE HZ 3.72 # peak 2408 37 CYSS N 49 PHE O 3.30 # hydrogen bond 37 CYSS HN 49 PHE O 2.30 # hydrogen bond 37 CYSS O 49 PHE N 3.30 # hydrogen bond 37 CYSS O 49 PHE HN 2.30 # hydrogen bond 38 PHE HN 38 PHE HA 3.72 # peak 1041 38 PHE HN 38 PHE HB3 3.42 # peak 1582 38 PHE HN 38 PHE HB2 3.72 # peak 1583 38 PHE HN 38 PHE QD 7.97 # peak 2044 38 PHE HN 49 PHE QE 8.12 # peak 1588 38 PHE HA 38 PHE HB3 2.85 # peak 1560 38 PHE HA 38 PHE HB2 2.88 # peak 1561 38 PHE HA 38 PHE QD 5.58 # peak 2390 38 PHE HA 38 PHE HE1 6.00 # peak 2950 was 4.48 ov 38 PHE HA 39 ASP- HN 2.62 # peak 1920 38 PHE HA 39 ASP- HA 6.00 # peak 2552 38 PHE HA 47 TRP HE3 6.00 # peak 2951 38 PHE HA 48 CYSS HB2 5.51 # peak 2550 38 PHE HA 48 CYSS HB3 4.40 # peak 2549 ## 38 PHE HA 49 PHE HD2 6.00 # peak ov with 48 HA 38 PHE HB3 38 PHE HB2 3.04 # peak 1587 38 PHE HB3 38 PHE QD 5.16 # peak 2382 38 PHE HB3 38 PHE QE 6.68 # peak 2456 38 PHE HB3 39 ASP- HN 3.99 # peak 1918 38 PHE HB2 38 PHE QD 5.54 # peak 2381 38 PHE HB2 38 PHE QE 7.44 # peak 2448 38 PHE HB2 39 ASP- HN 3.95 # peak 1917 38 PHE HB2 48 CYSS HA 5.81 # peak 2540 38 PHE HB2 49 PHE HN 6.00 # peak 1896 38 PHE QD 38 PHE QE 7.58 # peak 1056 38 PHE QD 38 PHE HZ 5.54 # peak 1069 38 PHE QD 39 ASP- HN 8.12 # peak 1331 38 PHE QD 39 ASP- HA 6.94 # peak 2389 38 PHE QD 40 SER HN 8.12 # peak 2067 38 PHE QD 40 SER HB2 8.12 # peak 2447 38 PHE HD1 40 SER HB3 6.00 # peak 2976 38 PHE HD1 47 TRP HB2 5.16 # peak 2975 38 PHE QD 48 CYSS HB2 6.72 # peak 2385 38 PHE QD 48 CYSS HB3 6.26 # peak 2387 38 PHE QD 49 PHE HN 8.12 # peak 1905 38 PHE QE 39 ASP- HA 8.05 # peak 2461 38 PHE QE 40 SER HN 8.12 # peak 2068 38 PHE QE 40 SER HB2 6.49 # peak 2446 38 PHE HE1 47 TRP HA 6.00 # peak 2948 38 PHE QE 47 TRP HB3 6.98 # peak 2455 38 PHE QE 47 TRP HB2 6.98 # peak 2452 38 PHE HE1 48 CYSS HB2 5.05 # peak 2957 38 PHE QE 48 CYSS HB3 7.44 # peak 2449 38 PHE HZ 39 ASP- HN 6.00 # peak 1333 38 PHE HZ 39 ASP- HA 5.00 # peak 2460 was 4.86 sov 38 PHE HZ 40 SER HB2 3.80 # peak 2445 38 PHE HZ 40 SER HB3 3.80 # peak 2443 39 ASP- HN 39 ASP- HA 3.49 # peak 1463 39 ASP- HN 39 ASP- HB3 3.76 # peak 1464 39 ASP- HN 39 ASP- HB2 3.53 # peak 1465 39 ASP- HN 40 SER HN 5.13 # peak 1925 39 ASP- HN 40 SER HB2 6.00 # peak 1322 39 ASP- HN 47 TRP HN 6.00 # peak 1935 39 ASP- HN 47 TRP HA 3.87 # peak 1919 39 ASP- HN 47 TRP HB2 5.47 # peak 1915 39 ASP- HN 47 TRP HZ3 6.00 # peak 1923 was 5.85 ov ## 39 ASP- HN 49 PHE HD2 6.00 # peak 1921 remove temp 39 ASP- HA 39 ASP- HB3 2.96 # peak 1466 39 ASP- HA 39 ASP- HB2 3.07 # peak 1467 39 ASP- HA 40 SER HN 3.45 # peak 2064 39 ASP- HA 41 ARG+ HN 3.72 # peak 2198 39 ASP- HA 49 PHE HD1 6.00 # peak 2954 39 ASP- HB3 39 ASP- HB2 2.20 # peak 1468 39 ASP- HB3 40 SER HN 4.14 # peak 2071 39 ASP- HB3 49 PHE HZ 3.53 # peak 2412 39 ASP- HB3 49 PHE HD1 4.52 # peak 2414 39 ASP- HB3 49 PHE HD2 6.00 # peak 2373 39 ASP- HB2 40 SER HN 5.24 # peak 2072 39 ASP- HB2 49 PHE HZ 3.38 # peak 2411 39 ASP- HB2 49 PHE HD1 5.00 # peak 2413 was 3.87 ov 39 ASP- HB2 49 PHE HD2 6.00 # peak 2372 40 SER HN 40 SER HA 3.91 # peak 1727 40 SER HN 40 SER HB2 6.00 # peak 1632 40 SER HN 40 SER HB3 6.00 # peak 1631 40 SER HN 41 ARG+ HN 3.95 # peak 2069 40 SER HN 41 ARG+ HA 4.97 # peak 2073 40 SER HA 40 SER HB2 2.28 # peak 2918 40 SER HA 40 SER HB3 2.43 # peak 1834 40 SER HA 41 ARG+ HN 3.83 # peak 2197 40 SER HA 41 ARG+ HA 6.00 # peak 2859 40 SER HA 42 ILE HN 4.94 # peak 2144 40 SER HA 47 TRP HA 4.52 # peak 2609 40 SER HA 47 TRP HD1 3.99 # peak 2425 40 SER HA 47 TRP HE1 6.00 # peak 1259 40 SER HA 47 TRP HE3 5.77 # peak 2216 40 SER HA 47 TRP HZ2 3.61 # peak 2453 40 SER HB2 40 SER HB3 2.96 # peak 1832 40 SER HB2 41 ARG+ HN 6.00 # peak 2363 40 SER HB2 47 TRP HA 6.00 # peak 2608 40 SER HB2 47 TRP HB3 6.00 # peak 2612 40 SER HB2 47 TRP HD1 6.50 # peak 2433 ov was 4.48 add 0.5 for hd1 40 SER HB2 47 TRP HE1 6.00 # peak 1270 40 SER HB2 47 TRP HE3 4.86 # peak 2213 40 SER HB3 47 TRP HD1 6.50 # peak 2424 was 6.00 add 0.5 for hd1 40 SER HB3 47 TRP HE3 5.16 # peak 2450 41 ARG+ HN 41 ARG+ HA 3.04 # peak 1141 41 ARG+ HN 41 ARG+ HB2 3.04 # peak 1143 41 ARG+ HN 41 ARG+ HB3 2.92 # peak 1142 41 ARG+ HN 41 ARG+ HG2 5.00 # peak 1144 was 3.45 ov 41 ARG+ HN 41 ARG+ HG3 5.00 # peak 1145 was 3.85 ov 41 ARG+ HN 41 ARG+ HD2 6.00 # peak 1214 41 ARG+ HN 41 ARG+ HD3 5.89 # peak 1155 41 ARG+ HN 42 ILE HN 3.64 # peak 2150 41 ARG+ HA 41 ARG+ HB2 2.92 # peak 1152 41 ARG+ HA 41 ARG+ HB3 2.88 # peak 1151 41 ARG+ HA 41 ARG+ HG2 3.04 # peak 1153 41 ARG+ HA 41 ARG+ HG3 3.38 # peak 1154 41 ARG+ HA 41 ARG+ HD2 5.77 # peak 2861 41 ARG+ HA 41 ARG+ HD3 4.86 # peak 2860 41 ARG+ HA 42 ILE HN 3.80 # peak 2145 41 ARG+ HA 42 ILE HG13 5.09 # peak 2866 41 ARG+ HA 42 ILE QD1 5.66 # peak 2870 41 ARG+ HA 47 TRP HZ2 6.00 # peak 2363 41 ARG+ HB2 41 ARG+ HD2 4.02 # peak 1122 41 ARG+ HB2 41 ARG+ HD3 3.19 # peak 1127 41 ARG+ HB2 42 ILE HN 4.71 # peak 2141 41 ARG+ HB3 41 ARG+ HD2 4.29 # peak 1121 41 ARG+ HB3 41 ARG+ HD3 3.42 # peak 1128 41 ARG+ HB3 42 ILE HN 4.14 # peak 2142 41 ARG+ HB3 42 ILE HG13 4.29 # peak 2871 41 ARG+ HG2 41 ARG+ HD3 3.61 # peak 1126 41 ARG+ HG3 41 ARG+ HD2 3.57 # peak 2873 41 ARG+ HG3 41 ARG+ HD3 2.88 # peak 1161 42 ILE HN 42 ILE HA 5.24 # peak 219 42 ILE HN 42 ILE HB 3.50 # peak 218 was 3.26 sov 42 ILE HN 42 ILE QG2 7.03 # peak 215 42 ILE HN 42 ILE HG13 4.56 # peak 224 42 ILE HN 42 ILE HG12 5.32 # peak 223 42 ILE HN 42 ILE QD1 7.03 # peak 1781 42 ILE HN 43 PRO HD2 6.00 # peak 2146 42 ILE HN 45 VAL QG2 7.03 # peak 2140 42 ILE HN 47 TRP HA 6.00 # peak 2148 42 ILE HN 47 TRP HD1 6.00 # peak 2149 42 ILE HN 47 TRP HE1 6.00 # peak 1869 42 ILE HA 42 ILE HB 3.57 # peak 389 42 ILE HA 42 ILE QG2 5.20 # peak 82 42 ILE HA 42 ILE HG12 4.97 # peak 2694 42 ILE HA 42 ILE QD1 6.08 # peak 2693 42 ILE HA 43 PRO HB3 5.00 # peak 2690 was 4.44 - too restrictive 42 ILE HA 43 PRO HG2 4.40 # peak 2691 42 ILE HA 43 PRO HD2 3.30 # peak 1859 was 2.50 ov 42 ILE HA 43 PRO HD3 3.30 # peak 1860 was 2.35 ov 42 ILE HA 45 VAL QG2 7.03 # peak 2692 42 ILE HB 42 ILE QG2 3.49 # peak 202 42 ILE HB 42 ILE HG12 3.76 # peak 61 42 ILE HB 42 ILE QD1 3.23 # peak 96 42 ILE HB 43 PRO HA 6.00 # peak 2643 was 3.91 - too restrictive 42 ILE HB 47 TRP HD1 5.28 # peak 2431 42 ILE HB 47 TRP HE1 6.00 # peak 1880 42 ILE QG2 42 ILE HG13 4.90 # peak 2696 42 ILE QG2 42 ILE HG12 7.03 # peak 2697 42 ILE QG2 42 ILE QD1 6.92 # peak 84 42 ILE QG2 43 PRO HA 6.80 # peak 2645 42 ILE QG2 43 PRO HB3 7.03 # peak 2641 42 ILE QG2 43 PRO HD2 5.05 # peak 2650 42 ILE QG2 43 PRO HD3 5.00 # peak 2653 was 3.80 ov 42 ILE QG2 45 VAL HN 7.03 # peak 2928 42 ILE QG2 47 TRP HD1 7.03 # peak 2428 42 ILE QG2 47 TRP HE1 7.03 # peak 2957 42 ILE HG13 42 ILE HG12 2.24 # peak 101 42 ILE HG13 42 ILE QD1 3.91 # peak 95 42 ILE HG13 47 TRP HD1 6.00 # peak 2429 42 ILE HG13 47 TRP HE1 6.00 # peak 2951 42 ILE HG12 42 ILE QD1 4.18 # peak 92 42 ILE HG12 43 PRO HD3 5.09 # peak 2869 42 ILE QD1 43 PRO HA 5.58 # peak 2646 42 ILE QD1 43 PRO HB3 7.03 # peak 2640 42 ILE QD1 43 PRO HD2 6.95 # peak 2651 43 PRO HA 43 PRO HB3 2.58 # peak 291 43 PRO HA 43 PRO HB2 2.35 # peak 293 43 PRO HA 43 PRO HG2 2.54 # peak 292 43 PRO HA 43 PRO HD2 4.82 # peak 305 43 PRO HA 43 PRO HD3 4.06 # peak 304 43 PRO HA 44 GLY HN 3.38 # peak 1973 43 PRO HA 45 VAL HN 5.62 # peak 2300 43 PRO HA 45 VAL QG2 7.03 # peak 2647 43 PRO HA 47 TRP HD1 6.00 # peak 2304 43 PRO HA 47 TRP HE1 6.00 # peak 1262 43 PRO HA 47 TRP HZ2 4.33 # peak 2365 43 PRO HB3 43 PRO HB2 2.28 # peak 2638 43 PRO HB3 43 PRO HG2 2.58 # peak 2639 43 PRO HB3 43 PRO HD2 4.37 # peak 289 43 PRO HB3 43 PRO HD3 4.25 # peak 290 43 PRO HB3 44 GLY HN 5.01 # peak 1972 43 PRO HB3 47 TRP HZ2 5.24 # peak 2968 ## 43 PRO HB3 52 LEU HG 6.00 # peak 2654 miss was 52qd1 7.03 - remove temp 43 PRO HB2 43 PRO HD2 4.37 # peak 325 43 PRO HB2 43 PRO HD3 3.00 # peak 295 43 PRO HB2 44 GLY HN 4.75 # peak 1970 43 PRO HB2 47 TRP HE1 6.00 # peak 1266 43 PRO HB2 47 TRP HZ2 6.00 # peak 2361 43 PRO HG2 43 PRO HD2 2.43 # peak 326 43 PRO HG2 43 PRO HD3 2.28 # peak 294 43 PRO HG2 44 GLY HN 6.00 # peak 1396 43 PRO HG2 47 TRP HZ2 6.00 # peak 2362 43 PRO HG2 47 TRP HE1 6.00 # peak 1267 43 PRO HD2 43 PRO HD3 2.20 # peak 302 43 PRO HD2 47 TRP HZ2 6.00 # peak 2364 43 PRO HD3 45 VAL QG2 7.03 # peak 2652 44 GLY HN 44 GLY HA1 3.72 # peak 1369 44 GLY HN 44 GLY HA2 3.53 # peak 1368 44 GLY HN 45 VAL HN 3.95 # peak 1974 44 GLY HN 45 VAL QG2 7.03 # peak 1969 44 GLY HN 47 TRP HE1 6.00 # peak 1887 44 GLY HA1 44 GLY HA2 2.81 # peak 1370 44 GLY HA1 45 VAL HN 4.48 # peak 2299 44 GLY HA1 45 VAL QG2 7.03 # peak 2832 44 GLY HA1 45 VAL QG1 7.03 # peak 2833 44 GLY HA2 45 VAL HN 4.33 # peak 2297 44 GLY HA2 45 VAL QG1 7.03 # peak 2834 45 VAL HN 45 VAL HA 3.38 # peak 35 45 VAL HN 45 VAL HB 3.76 # peak 32 45 VAL HN 45 VAL QG2 5.96 # peak 29 45 VAL HN 45 VAL QG1 6.88 # peak 31 45 VAL HN 46 PRO HD2 6.00 # peak 2298 45 VAL HN 46 PRO HD3 6.00 # peak 2296 45 VAL HN 47 TRP HE1 6.00 # peak 2301 45 VAL HA 45 VAL HB 2.47 # peak 2679 45 VAL HA 45 VAL QG2 4.22 # peak 24 45 VAL HA 45 VAL QG1 3.57 # peak 26 45 VAL HA 46 PRO HA 5.54 # peak 2683 45 VAL HA 46 PRO HB2 6.00 # peak 2680 was 3.83 - too restrictive 45 VAL HA 46 PRO HB3 5.00 # peak 2676 was 3.64 - too restrictive 45 VAL HA 46 PRO HG2 5.00 # peak 2678 was 4.06 - too restrictive 45 VAL HA 46 PRO HG3 5.00 # peak 2677 was 3.95 - too restrictive 45 VAL HA 46 PRO HD2 3.30 # peak 2682 was 2.47 ov 45 VAL HA 46 PRO HD3 2.73 # peak 2681 45 VAL HA 47 TRP HD1 6.00 # peak 2423 45 VAL HB 45 VAL QG2 3.57 # peak 6 45 VAL HB 45 VAL QG1 3.42 # peak 5 45 VAL HB 46 PRO HD2 2.69 # peak 2804 45 VAL HB 46 PRO HD3 3.04 # peak 2805 45 VAL HB 47 TRP HD1 6.00 # peak 2432 was 5.58 ov 45 VAL QG2 45 VAL QG1 5.59 # peak 7 45 VAL QG2 46 PRO HA 7.03 # peak 2801 45 VAL QG2 46 PRO HD2 4.98 # peak 2797 45 VAL QG2 46 PRO HD3 5.32 # peak 2799 45 VAL QG2 47 TRP HA 7.03 # peak 2604 45 VAL QG2 47 TRP HD1 4.25 # peak 2426 45 VAL QG2 47 TRP HE1 6.46 # peak 1870 45 VAL QG1 46 PRO HA 7.03 # peak 2802 45 VAL QG1 46 PRO HD2 4.25 # peak 2798 45 VAL QG1 46 PRO HD3 4.71 # peak 2800 45 VAL QG1 47 TRP HD1 7.03 # peak 2427 45 VAL QG1 49 PHE HE1 7.03 # peak 2981 was 6.53 ov 46 PRO HA 46 PRO HB2 2.43 # peak 266 46 PRO HA 46 PRO HB3 3.42 # peak 2803 46 PRO HA 46 PRO HG2 3.57 # peak 264 46 PRO HA 46 PRO HG3 3.61 # peak 263 46 PRO HA 46 PRO HD2 3.91 # peak 272 46 PRO HA 46 PRO HD3 4.44 # peak 252 46 PRO HA 47 TRP HN 2.81 # peak 2135 46 PRO HA 47 TRP HA 6.00 # peak 2610 46 PRO HA 47 TRP HD1 4.94 # peak 2303 46 PRO HA 48 CYSS HN 3.64 # peak 2054 46 PRO HB2 46 PRO HB3 2.50 # peak 275 46 PRO HB2 46 PRO HD2 3.83 # peak 248 46 PRO HB2 46 PRO HD3 4.14 # peak 241 46 PRO HB2 49 PHE HN 6.00 # peak 1911 46 PRO HB2 49 PHE HA 3.95 # peak 2562 46 PRO HB2 49 PHE HB2 5.24 # peak 2574 46 PRO HB2 49 PHE HB3 3.04 # peak 2920 46 PRO HB3 46 PRO HG2 2.20 # peak 2793 46 PRO HB3 46 PRO HD2 3.57 # peak 271 46 PRO HB3 46 PRO HD3 4.29 # peak 244 46 PRO HB3 47 TRP HN 3.99 # peak 2130 46 PRO HB3 48 CYSS HN 4.25 # peak 2047 46 PRO HB3 49 PHE HA 6.00 # ov with 2559 46 PRO HG2 46 PRO HD3 3.53 # peak 245 46 PRO HG2 47 TRP HN 6.00 # peak 2132 46 PRO HG2 47 TRP HD1 6.50 # peak 2430 +0.5 for HD1 46 PRO HG3 46 PRO HD2 2.96 # peak 247 46 PRO HG3 46 PRO HD3 3.19 # peak 243 46 PRO HG3 47 TRP HN 6.00 # peak 2131 46 PRO HD2 46 PRO HD3 2.43 # peak 240 47 TRP HN 47 TRP HA 3.76 # peak 1446 47 TRP HN 47 TRP HB3 3.38 # peak 1447 47 TRP HN 47 TRP HB2 3.34 # peak 1448 47 TRP HN 47 TRP HD1 4.37 # peak 2137 47 TRP HN 47 TRP HE1 6.00 # peak 1886 47 TRP HN 48 CYSS HN 3.80 # peak 2053 47 TRP HN 48 CYSS HA 6.00 # peak 2136 47 TRP HN 48 CYSS HB2 5.16 # peak 2134 47 TRP HN 49 PHE QE 8.12 # peak 2138 47 TRP HA 47 TRP HB3 3.00 # peak 1396 47 TRP HA 47 TRP HB2 3.38 # peak 1397 47 TRP HA 47 TRP HD1 2.47 # peak 2302 47 TRP HA 47 TRP HE3 5.66 # peak 2217 47 TRP HA 47 TRP HE1 5.66 # peak 1873 47 TRP HA 48 CYSS HN 4.52 # peak 2051 47 TRP HA 48 CYSS HA 6.00 # peak 2546 47 TRP HA 49 PHE HD1 6.00 # peak 2953 47 TRP HA 49 PHE HE1 5.00 # peak 2983 was 4.02 ov 47 TRP HA 49 PHE HZ 6.00 # peak 2947 47 TRP HB3 47 TRP HB2 2.50 # peak 1398 47 TRP HB3 47 TRP HD1 3.99 # peak 1735 47 TRP HB3 47 TRP HE1 6.00 # peak 2947 47 TRP HB3 47 TRP HE3 3.57 # peak 2218 47 TRP HB3 48 CYSS HN 3.76 # peak 2050 47 TRP HB2 47 TRP HD1 3.23 # peak 1736 47 TRP HB2 47 TRP HE3 3.49 # peak 2214 47 TRP HB2 47 TRP HZ2 6.18 # peak 2451 was 4.21 too restrictive 47 TRP HB2 48 CYSS HN 3.91 # peak 2048 47 TRP HB2 48 CYSS HA 6.00 # peak 2538 47 TRP HD1 47 TRP HE3 4.86 # peak 2392 47 TRP HD1 47 TRP HE1 3.11 # peak 1063 47 TRP HD1 48 CYSS HN 6.00 # peak 1598 47 TRP HE3 47 TRP HZ3 2.81 # peak 1052 47 TRP HE3 47 TRP HZ2 3.15 # peak 1065 47 TRP HE1 47 TRP HZ3 6.00 # peak 1073 47 TRP HE1 47 TRP HZ2 3.83 # peak 1868 47 TRP HZ2 47 TRP HH2 2.47 # peak 1053 48 CYSS HN 48 CYSS HA 3.99 # peak 1040 48 CYSS HN 48 CYSS HB2 3.95 # peak 1575 48 CYSS HN 48 CYSS HB3 3.57 # peak 1576 48 CYSS HN 49 PHE HN 4.59 # peak 1908 48 CYSS HN 49 PHE HB3 6.00 # peak 1595 48 CYSS HA 48 CYSS HB2 3.07 # peak 1549 48 CYSS HA 48 CYSS HB3 3.34 # peak 1550 48 CYSS HA 49 PHE HN 3.19 # peak 1903 48 CYSS HA 49 PHE HA 4.90 # peak 2547 48 CYSS HA 49 PHE HB2 6.00 # peak 2541 was 3.30 ov 48 CYSS HA 49 PHE HB3 6.00 # peak 2539 48 CYSS HA 49 PHE HD1 5.73 # peak 2421 48 CYSS HA 49 PHE HZ 6.00 # peak 2946 was 5.39 ov 48 CYSS HA 49 PHE HD2 6.00 # peak 2377 ov with 38HA 48 CYSS HB2 48 CYSS HB3 2.54 # peak 1580 48 CYSS HB2 49 PHE HN 5.28 # peak 1899 48 CYSS HB3 49 PHE HN 4.59 # peak 1897 49 PHE HN 49 PHE HA 4.10 # peak 1037 49 PHE HN 49 PHE HB2 4.33 # peak 1452 49 PHE HN 49 PHE HB3 5.09 # peak 1453 49 PHE HN 49 PHE HD1 6.00 # peak 1906 49 PHE HN 49 PHE HD2 6.00 # peak 1904 49 PHE HN 50 LYS+ HA 6.00 # peak 1305 49 PHE HA 49 PHE HB2 2.69 # peak 1405 49 PHE HA 49 PHE HB3 2.54 # peak 1406 49 PHE HA 49 PHE HD1 5.28 # peak 2420 49 PHE HA 49 PHE HD2 6.00 # peak 2376 49 PHE HA 50 LYS+ HN 3.00 # peak 2062 49 PHE HB2 49 PHE HB3 2.69 # peak 1407 49 PHE HB2 49 PHE HD1 4.21 # peak 2417 49 PHE HB2 49 PHE HD2 4.33 # peak 2374 49 PHE HB2 50 LYS+ HN 3.26 # peak 2057 49 PHE HB3 49 PHE HD1 3.64 # peak 2406 49 PHE HB3 49 PHE HE1 6.00 # peak 2990 49 PHE HB3 49 PHE HD2 4.67 # peak 2371 49 PHE HB3 50 LYS+ HN 3.57 # peak 2056 49 PHE HD1 49 PHE HD2 3.23 # peak 1694 ## 49 PHE HD1 51 PRO HA 6.00 # peak 2952 was 4.67 ov - rt spin 49 PHE HE1 49 PHE HD2 4.14 # peak 2984 49 PHE HZ 49 PHE HD2 3.38 # peak 1046 50 LYS+ HN 50 LYS+ HA 3.45 # peak 1230 50 LYS+ HN 50 LYS+ HB2 2.92 # peak 1229 50 LYS+ HN 50 LYS+ HG2 3.83 # peak 1228 50 LYS+ HN 51 PRO HD2 6.00 # peak 2060 50 LYS+ HN 51 PRO HD3 6.00 # peak 2059 50 LYS+ HA 50 LYS+ HB2 3.30 # peak 1236 was 2.24 ov 50 LYS+ HA 50 LYS+ HB3 2.73 # peak 1227 50 LYS+ HA 50 LYS+ HG2 3.42 # peak 1238 50 LYS+ HA 50 LYS+ HG3 3.19 # peak 1237 50 LYS+ HA 51 PRO HD2 4.00 # peak 1717 ov was 2.66 50 LYS+ HA 51 PRO HD3 2.50 # peak 1718 50 LYS+ HB2 50 LYS+ HG2 2.39 # peak 1266 50 LYS+ HB2 50 LYS+ HE2 4.25 # peak 1240 50 LYS+ HB2 50 LYS+ HE3 3.72 # peak 1245 50 LYS+ HB2 52 LEU HN 6.00 # peak 1416 50 LYS+ HB3 50 LYS+ HE2 4.90 # peak 1239 50 LYS+ HB3 50 LYS+ HE3 3.72 # peak 1246 50 LYS+ HG2 50 LYS+ HE2 4.06 # peak 1244 50 LYS+ HG2 50 LYS+ HE3 3.80 # peak 1251 50 LYS+ HG3 50 LYS+ HE2 3.80 # peak 1252 50 LYS+ HG3 50 LYS+ HE3 3.80 # peak 1243 50 LYS+ HD2 50 LYS+ HE2 3.45 # peak 1241 50 LYS+ HD2 50 LYS+ HE3 3.45 # peak 1223 50 LYS+ HD3 50 LYS+ HE2 3.61 # peak 1242 50 LYS+ HD3 50 LYS+ HE3 4.29 # peak 1225 51 PRO HA 51 PRO HD2 4.44 # peak 1719 51 PRO HA 51 PRO HD3 5.09 # peak 1720 51 PRO HA 52 LEU HN 2.66 # peak 1996 51 PRO HD2 51 PRO HD3 2.85 # peak 1836 51 PRO HD2 52 LEU HN 6.00 # peak 1999 51 PRO HD3 52 LEU HN 6.00 # peak 1998 52 LEU HN 52 LEU HA 3.00 # peak 350 52 LEU HN 52 LEU HB2 2.88 # peak 351 52 LEU HN 52 LEU HB3 2.77 # peak 354 52 LEU HN 52 LEU HG 5.00 # peak 355 was 4.06 ov 52 LEU HN 52 LEU QD1 5.09 # peak 356 52 LEU HN 52 LEU QD2 5.09 # peak 357 52 LEU HN 53 GLN HN 4.59 # peak 2001 52 LEU HN 54 GLU- HB2 6.00 # peak 1417 52 LEU HA 52 LEU HB2 2.50 # peak 349 52 LEU HA 52 LEU HB3 3.30 # peak 262 was 2.39 ov 52 LEU HA 52 LEU HG 2.66 # peak 345 52 LEU HA 52 LEU QD1 5.00 # peak 358 was 3.84 ov 52 LEU HA 52 LEU QD2 3.87 # peak 359 52 LEU HA 53 GLN HN 2.58 # peak 2074 52 LEU HB2 52 LEU HG 2.31 # peak 52 52 LEU HB2 52 LEU QD1 3.34 # peak 53 52 LEU HB2 52 LEU QD2 4.00 # peak 360 was 3.34 ov 52 LEU HB3 52 LEU HG 5.00 # peak 2776 was 2.20 - too restrictive 52 LEU HB3 52 LEU QD1 3.23 # peak 2775 52 LEU HB3 52 LEU QD2 3.23 # peak 2944 52 LEU HB3 53 GLN HN 6.00 # peak 1670 52 LEU HB3 54 GLU- HN 6.00 # peak 2954 53 GLN HN 53 GLN HA 3.26 # peak 424 53 GLN HN 53 GLN HB2 2.85 # peak 421 53 GLN HN 53 GLN HB3 3.30 # peak 422 53 GLN HN 53 GLN HG3 4.44 # peak 423 53 GLN HN 55 ALA QB 7.03 # peak 1662 53 GLN HA 53 GLN HB2 2.58 # peak 426 53 GLN HA 53 GLN HB3 2.85 # peak 425 53 GLN HA 53 GLN HG2 6.00 # peak 2319 53 GLN HA 53 GLN HG3 3.57 # peak 428 53 GLN HA 53 GLN HE21 6.00 # peak 2357 53 GLN HA 53 GLN HE22 6.00 # peak 2354 53 GLN HA 54 GLU- HN 2.81 # peak 2093 53 GLN HB2 53 GLN HG3 3.23 # peak 436 53 GLN HB3 53 GLN HG3 2.88 # peak 438 53 GLN HG3 53 GLN HE21 5.54 # peak 2352 53 GLN HG3 53 GLN HE22 6.00 # peak 2353 53 GLN HG3 54 GLU- HN 5.85 # peak 2094 53 GLN HE21 53 GLN HE22 2.31 # peak 1760 54 GLU- HN 54 GLU- HA 3.76 # peak 403 54 GLU- HN 54 GLU- HB2 3.26 # peak 405 54 GLU- HN 54 GLU- HB3 3.30 # peak 406 54 GLU- HN 54 GLU- QG 5.81 # peak 404 54 GLU- HN 55 ALA QB 7.03 # peak 2952 54 GLU- HA 54 GLU- HB2 2.43 # peak 408 54 GLU- HA 54 GLU- HB3 2.50 # peak 407 54 GLU- HA 54 GLU- QG 5.24 # peak 409 54 GLU- HA 55 ALA HN 2.77 # peak 2113 54 GLU- QG 55 ALA HN 6.88 # peak 2114 55 ALA HN 55 ALA HA 3.80 # peak 1018 55 ALA HN 55 ALA QB 4.60 # peak 1019 55 ALA HA 55 ALA QB 4.29 # peak 1016 56 GLU- HB3 56 GLU- HG2 3.68 # peak 441 58 THR HN 58 THR HA 5.09 # peak 162 58 THR HN 58 THR HB 4.52 # peak 1014 58 THR HN 58 THR HG1 6.00 # peak 161 58 THR HA 58 THR HB 3.57 # peak 90 58 THR HA 58 THR QG2 5.51 # peak 1008 58 THR HA 58 THR HG1 4.48 # peak 87 58 THR HB 58 THR QG2 4.90 # peak 1007 58 THR HB 58 THR HG1 4.63 # peak 86 59 PHE HD1 59 PHE HE1 3.80 # peak 1057 59 PHE HD1 59 PHE HZ 6.00 # peak 1696
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