============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 4 0.900 24.737 1.607 17.361 -99.200 -91.000 PHE 24 1.000 32.924 17.198 25.030 -99.200 -91.000 TRP 27 1.040 29.197 12.624 12.744 -99.200 -91.000 TRP6 27 1.020 30.128 14.325 11.377 -99.200 -91.000 PHE 50 1.000 24.078 20.193 25.048 -99.200 -91.000 TYR 62 0.840 35.090 19.829 30.347 -99.200 -91.000 TYR 70 0.840 37.430 17.842 37.567 -99.200 -91.000 PHE 76 1.000 21.162 9.687 20.606 -99.200 -91.000 HIS 80 0.900 28.808 5.891 29.967 -99.200 -91.000 PHE 86 1.000 35.201 10.323 25.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2brqA1 GLY 2236 HA2 0.12 0.03 0.19 -0.51 4.01 3.83 2brqA1 GLY 2236 HA3 0.13 -0.13 0.25 -0.51 4.01 3.76 2brqA1 GLY 2237 H 0.28 0.02 0.12 -0.55 8.43 8.31 2brqA1 GLY 2237 HA2 0.07 -0.03 0.31 -0.51 4.01 3.85 2brqA1 GLY 2237 HA3 0.19 0.43 0.77 -0.51 4.01 4.89 2brqA1 ALA 2238 H 0.27 0.12 -0.05 -0.55 8.40 8.19 2brqA1 ALA 2238 HA 0.10 0.07 0.34 -0.75 4.34 4.10 2brqA1 ALA 2238 HB3 0.20 0.08 -0.05 -0.04 1.41 1.59 2brqA1 HIS 2239 H 0.35 0.01 -0.16 -0.55 8.41 8.07 2brqA1 HIS 2239 HA 0.04 0.14 0.51 -0.75 4.63 4.56 2brqA1 HIS 2239 HB2 0.03 0.03 0.09 -0.04 3.26 3.36 2brqA1 HIS 2239 HB3 0.04 -0.01 0.09 -0.04 3.20 3.27 2brqA1 HIS 2239 HD2 0.02 0.01 -0.14 -0.04 6.97 6.81 2brqA1 HIS 2239 HE1 0.04 0.02 0.00 -0.04 7.75 7.77 2brqA1 LYS 2240 H -0.42 0.33 -0.53 -0.55 8.42 7.25 2brqA1 LYS 2240 HA -0.16 0.09 0.58 -0.75 4.32 4.08 2brqA1 LYS 2240 HB2 -0.28 0.21 -0.07 -0.04 1.87 1.69 2brqA1 LYS 2240 HB3 -0.14 -0.10 -0.07 -0.04 1.79 1.44 2brqA1 LYS 2240 HG2 -0.32 -0.03 -0.09 -0.04 1.46 0.98 2brqA1 LYS 2240 HG3 -1.17 -0.15 -0.10 -0.04 1.46 -0.00 2brqA1 LYS 2240 HD2 -0.08 0.14 -0.01 -0.04 1.69 1.69 2brqA1 LYS 2240 HD3 -0.04 -0.09 -0.02 -0.04 1.68 1.49 2brqA1 LYS 2240 HE2 -0.13 -0.18 0.05 -0.04 2.99 2.70 2brqA1 LYS 2240 HE3 -0.11 0.08 0.05 -0.04 2.99 2.96 2brqA1 VAL 2241 H -0.07 0.38 -0.32 -0.55 8.24 7.68 2brqA1 VAL 2241 HA 0.02 0.23 0.78 -0.75 4.13 4.42 2brqA1 VAL 2241 HB -0.02 0.12 0.14 -0.04 2.12 2.31 2brqA1 VAL 2241 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.79 2brqA1 VAL 2241 HG23 -0.47 0.00 -0.08 -0.04 0.95 0.36 2brqA1 ARG 2242 H 0.20 0.28 0.32 -0.55 8.46 8.70 2brqA1 ARG 2242 HA 0.12 0.26 0.86 -0.75 4.34 4.84 2brqA1 ARG 2242 HB2 0.09 -0.12 0.09 -0.04 1.90 1.92 2brqA1 ARG 2242 HB3 0.06 0.03 0.03 -0.04 1.80 1.88 2brqA1 ARG 2242 HG2 0.02 0.02 -0.35 -0.04 1.67 1.33 2brqA1 ARG 2242 HG3 -0.06 -0.06 -0.06 -0.04 1.67 1.46 2brqA1 ARG 2242 HD2 0.04 -0.04 0.04 -0.04 3.22 3.23 2brqA1 ARG 2242 HD3 0.06 0.27 0.08 -0.04 3.22 3.58 2brqA1 ALA 2243 H 0.18 0.33 0.17 -0.55 8.40 8.54 2brqA1 ALA 2243 HA 0.18 0.29 1.01 -0.75 4.34 5.07 2brqA1 ALA 2243 HB3 0.14 -0.00 0.00 -0.04 1.41 1.51 2brqA1 GLY 2244 H 0.13 0.53 0.37 -0.55 8.43 8.91 2brqA1 GLY 2244 HA2 -0.08 0.15 0.54 -0.51 4.01 4.11 2brqA1 GLY 2244 HA3 0.02 0.01 0.33 -0.51 4.01 3.87 2brqA1 GLY 2245 H -0.01 0.22 0.16 -0.55 8.43 8.25 2brqA1 GLY 2245 HA2 0.04 0.06 0.38 -0.51 4.01 3.97 2brqA1 GLY 2245 HA3 0.10 0.13 0.99 -0.51 4.01 4.72 2brqA1 PRO 2246 HA 0.01 0.05 0.49 -0.51 4.44 4.48 2brqA1 PRO 2246 HB2 0.00 0.09 0.11 -0.04 2.28 2.44 2brqA1 PRO 2246 HB3 0.01 0.02 0.18 -0.04 2.02 2.18 2brqA1 PRO 2246 HG2 0.02 0.10 0.22 -0.04 2.03 2.32 2brqA1 PRO 2246 HG3 0.01 0.03 0.14 -0.04 2.03 2.17 2brqA1 PRO 2246 HD2 0.05 0.11 0.29 -0.04 3.68 4.09 2brqA1 PRO 2246 HD3 0.02 0.10 0.21 -0.04 3.65 3.94 2brqA1 GLY 2247 H 0.09 0.71 -0.04 -0.55 8.43 8.64 2brqA1 GLY 2247 HA2 0.02 0.18 0.33 -0.51 4.01 4.04 2brqA1 GLY 2247 HA3 0.18 -0.02 -0.05 -0.51 4.01 3.61 2brqA1 LEU 2248 H -0.06 0.38 -0.49 -0.55 8.37 7.65 2brqA1 LEU 2248 HA -0.23 0.16 0.66 -0.75 4.35 4.19 2brqA1 LEU 2248 HB2 -0.35 0.04 -0.03 -0.04 1.64 1.26 2brqA1 LEU 2248 HB3 -0.68 0.02 0.03 -0.04 1.64 0.97 2brqA1 LEU 2248 HG -0.96 -0.10 -0.36 -0.04 1.64 0.17 2brqA1 LEU 2248 HD13 -1.06 -0.02 -0.26 -0.04 0.93 -0.45 2brqA1 LEU 2248 HD23 -1.20 0.03 -0.17 -0.04 0.89 -0.49 2brqA1 GLU 2249 H -0.01 0.36 -0.15 -0.55 8.60 8.25 2brqA1 GLU 2249 HA 0.02 0.18 0.89 -0.75 4.29 4.63 2brqA1 GLU 2249 HB2 0.01 0.06 0.18 -0.04 2.09 2.30 2brqA1 GLU 2249 HB3 0.01 -0.05 0.06 -0.04 1.99 1.98 2brqA1 GLU 2249 HG2 0.00 0.03 -0.09 -0.04 2.34 2.25 2brqA1 GLU 2249 HG3 -0.02 0.03 -0.10 -0.04 2.34 2.21 2brqA1 ARG 2250 H 0.02 0.54 0.29 -0.55 8.46 8.76 2brqA1 ARG 2250 HA 0.04 0.24 0.59 -0.75 4.34 4.45 2brqA1 ARG 2250 HB2 0.02 0.01 0.07 -0.04 1.90 1.95 2brqA1 ARG 2250 HB3 0.02 0.08 0.06 -0.04 1.80 1.93 2brqA1 ARG 2250 HG2 0.01 -0.02 -0.14 -0.04 1.67 1.48 2brqA1 ARG 2250 HG3 0.01 0.02 0.07 -0.04 1.67 1.73 2brqA1 ARG 2250 HD2 -0.00 0.01 -0.17 -0.04 3.22 3.02 2brqA1 ARG 2250 HD3 0.01 -0.01 -0.05 -0.04 3.22 3.13 2brqA1 ALA 2251 H 0.03 0.55 0.31 -0.55 8.40 8.75 2brqA1 ALA 2251 HA -0.04 0.10 0.55 -0.75 4.34 4.19 2brqA1 ALA 2251 HB3 -0.06 0.03 -0.06 -0.04 1.41 1.29 2brqA1 GLU 2252 H -0.06 0.30 0.14 -0.55 8.60 8.43 2brqA1 GLU 2252 HA -0.01 0.20 0.84 -0.75 4.29 4.56 2brqA1 GLU 2252 HB2 -0.03 -0.03 0.01 -0.04 2.09 2.00 2brqA1 GLU 2252 HB3 -0.01 0.07 -0.07 -0.04 1.99 1.93 2brqA1 GLU 2252 HG2 -0.00 0.08 -0.08 -0.04 2.34 2.29 2brqA1 GLU 2252 HG3 -0.02 -0.06 -0.28 -0.04 2.34 1.94 2brqA1 ALA 2253 H 0.00 0.68 0.09 -0.55 8.40 8.62 2brqA1 ALA 2253 HA -0.03 0.03 0.14 -0.75 4.34 3.73 2brqA1 ALA 2253 HB3 0.02 0.04 -0.15 -0.04 1.41 1.28 2brqA1 GLY 2254 H -0.04 0.47 0.30 -0.55 8.43 8.61 2brqA1 GLY 2254 HA2 -0.02 -0.04 0.29 -0.51 4.01 3.73 2brqA1 GLY 2254 HA3 -0.02 0.05 0.30 -0.51 4.01 3.84 2brqA1 VAL 2255 H -0.06 0.47 -0.35 -0.55 8.24 7.75 2brqA1 VAL 2255 HA -0.05 0.14 0.78 -0.75 4.13 4.24 2brqA1 VAL 2255 HB -0.06 -0.04 0.05 -0.04 2.12 2.03 2brqA1 VAL 2255 HG13 -0.05 0.02 -0.06 -0.04 0.97 0.84 2brqA1 VAL 2255 HG23 -0.03 0.03 -0.13 -0.04 0.95 0.78 2brqA1 PRO 2256 HA -0.16 0.19 0.48 -0.51 4.44 4.43 2brqA1 PRO 2256 HB2 -0.08 -0.03 0.03 -0.04 2.28 2.16 2brqA1 PRO 2256 HB3 -0.09 -0.01 -0.03 -0.04 2.02 1.86 2brqA1 PRO 2256 HG2 -0.05 -0.00 0.05 -0.04 2.03 1.99 2brqA1 PRO 2256 HG3 -0.06 0.04 0.00 -0.04 2.03 1.97 2brqA1 PRO 2256 HD2 -0.05 0.05 0.20 -0.04 3.68 3.84 2brqA1 PRO 2256 HD3 -0.05 0.25 0.24 -0.04 3.65 4.05 2brqA1 ALA 2257 H -0.44 0.76 0.47 -0.55 8.40 8.64 2brqA1 ALA 2257 HA -0.19 0.10 0.91 -0.75 4.34 4.41 2brqA1 ALA 2257 HB3 -0.76 0.00 0.12 -0.04 1.41 0.73 2brqA1 GLU 2258 H -0.04 0.15 0.22 -0.55 8.60 8.39 2brqA1 GLU 2258 HA -0.04 0.40 0.96 -0.75 4.29 4.85 2brqA1 GLU 2258 HB2 -0.01 -0.06 0.11 -0.04 2.09 2.08 2brqA1 GLU 2258 HB3 -0.03 0.04 0.04 -0.04 1.99 2.00 2brqA1 GLU 2258 HG2 -0.06 0.05 -0.10 -0.04 2.34 2.18 2brqA1 GLU 2258 HG3 -0.08 -0.06 -0.41 -0.04 2.34 1.76 2brqA1 PHE 2259 H -0.18 0.65 0.39 -0.55 8.34 8.64 2brqA1 PHE 2259 HA -0.00 0.03 0.53 -0.75 4.62 4.43 2brqA1 PHE 2259 HB2 -0.05 0.13 -0.04 -0.04 3.15 3.15 2brqA1 PHE 2259 HB3 -0.02 -0.09 -0.25 -0.04 3.06 2.66 2brqA1 PHE 2259 HD2 0.06 0.02 -0.35 -0.04 7.28 6.97 2brqA1 PHE 2259 HE2 0.11 0.01 -0.24 -0.04 7.38 7.22 2brqA1 PHE 2259 HZ 0.01 0.00 -0.20 -0.04 7.32 7.09 2brqA1 SER 2260 H 0.25 0.69 0.41 -0.55 8.46 9.26 2brqA1 SER 2260 HA 0.01 0.26 1.03 -0.75 4.49 5.04 2brqA1 SER 2260 HB2 0.13 0.01 0.02 -0.04 3.95 4.07 2brqA1 SER 2260 HB3 0.10 -0.06 -0.08 -0.04 3.93 3.86 2brqA1 ILE 2261 H 0.07 0.55 0.24 -0.55 8.25 8.56 2brqA1 ILE 2261 HA 0.20 0.31 1.20 -0.75 4.18 5.14 2brqA1 ILE 2261 HB 0.10 -0.04 0.11 -0.04 1.89 2.02 2brqA1 ILE 2261 HG12 0.34 0.04 -0.16 -0.04 1.49 1.67 2brqA1 ILE 2261 HG13 0.18 -0.08 -0.47 -0.04 1.21 0.80 2brqA1 ILE 2261 HG23 0.14 0.00 -0.24 -0.04 0.93 0.79 2brqA1 ILE 2261 HD13 0.29 -0.00 -0.18 -0.04 0.88 0.94 2brqA1 TRP 2262 H 0.30 0.88 0.34 -0.55 7.97 8.94 2brqA1 TRP 2262 HA -0.01 -0.04 0.74 -0.75 4.62 4.55 2brqA1 TRP 2262 HB2 0.01 0.02 0.11 -0.04 3.23 3.32 2brqA1 TRP 2262 HB3 -0.01 -0.05 0.29 -0.04 3.23 3.42 2brqA1 TRP 2262 HD1 -0.05 0.10 -0.09 -0.04 7.22 7.14 2brqA1 TRP 2262 HE1 -0.03 0.03 -0.03 -0.04 10.20 10.13 2brqA1 TRP 2262 HE3 0.00 -0.04 -0.05 -0.04 7.59 7.46 2brqA1 TRP 2262 HZ2 -0.01 0.02 -0.00 -0.04 7.44 7.40 2brqA1 TRP 2262 HZ3 -0.00 -0.03 -0.02 -0.04 7.13 7.04 2brqA1 TRP 2262 HH2 -0.01 0.03 0.01 -0.04 7.19 7.19 2brqA1 THR 2263 H -0.47 0.12 0.30 -0.55 8.28 7.69 2brqA1 THR 2263 HA -0.17 0.24 0.77 -0.75 4.39 4.48 2brqA1 THR 2263 HB -0.13 0.05 0.04 -0.04 4.32 4.25 2brqA1 THR 2263 HG23 -0.06 0.04 -0.14 -0.04 1.22 1.02 2brqA1 ARG 2264 H -0.72 0.02 0.11 -0.55 8.46 7.32 2brqA1 ARG 2264 HA -0.21 0.09 0.31 -0.75 4.34 3.78 2brqA1 ARG 2264 HB2 -0.72 -0.01 0.14 -0.04 1.90 1.28 2brqA1 ARG 2264 HB3 -0.15 0.02 0.04 -0.04 1.80 1.66 2brqA1 ARG 2264 HG2 -0.05 0.02 0.00 -0.04 1.67 1.60 2brqA1 ARG 2264 HG3 -0.17 0.01 0.08 -0.04 1.67 1.55 2brqA1 ARG 2264 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.26 2brqA1 ARG 2264 HD3 0.04 -0.00 -0.00 -0.04 3.22 3.21 2brqA1 GLU 2265 H -0.01 0.10 -0.39 -0.55 8.60 7.76 2brqA1 GLU 2265 HA 0.01 0.13 0.56 -0.75 4.29 4.24 2brqA1 GLU 2265 HB2 0.14 0.11 0.05 -0.04 2.09 2.35 2brqA1 GLU 2265 HB3 0.01 0.02 0.03 -0.04 1.99 2.01 2brqA1 GLU 2265 HG2 0.07 -0.00 0.02 -0.04 2.34 2.38 2brqA1 GLU 2265 HG3 0.11 -0.01 -0.06 -0.04 2.34 2.33 2brqA1 ALA 2266 H -0.15 0.41 -0.20 -0.55 8.40 7.92 2brqA1 ALA 2266 HA -0.20 0.06 0.15 -0.75 4.34 3.59 2brqA1 ALA 2266 HB3 -0.73 0.03 -0.05 -0.04 1.41 0.61 2brqA1 GLY 2267 H -0.04 0.07 -0.31 -0.55 8.43 7.60 2brqA1 GLY 2267 HA2 0.03 -0.03 0.25 -0.51 4.01 3.76 2brqA1 GLY 2267 HA3 0.08 0.10 0.63 -0.51 4.01 4.30 2brqA1 ALA 2268 H 0.09 0.09 0.16 -0.55 8.40 8.20 2brqA1 ALA 2268 HA 0.09 0.08 0.60 -0.75 4.34 4.36 2brqA1 ALA 2268 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 2brqA1 GLY 2269 H 0.01 0.23 0.20 -0.55 8.43 8.32 2brqA1 GLY 2269 HA2 -0.25 0.02 0.29 -0.51 4.01 3.56 2brqA1 GLY 2269 HA3 -0.83 0.20 0.42 -0.51 4.01 3.28 2brqA1 GLY 2270 H -0.45 0.13 0.16 -0.55 8.43 7.72 2brqA1 GLY 2270 HA2 -0.12 0.15 0.74 -0.51 4.01 4.26 2brqA1 GLY 2270 HA3 -0.15 0.01 0.32 -0.51 4.01 3.69 2brqA1 LEU 2271 H -0.01 0.22 0.15 -0.55 8.37 8.18 2brqA1 LEU 2271 HA 0.19 0.29 0.97 -0.75 4.35 5.05 2brqA1 LEU 2271 HB2 0.32 0.03 -0.06 -0.04 1.64 1.89 2brqA1 LEU 2271 HB3 0.06 -0.03 0.15 -0.04 1.64 1.77 2brqA1 LEU 2271 HG 0.25 -0.00 -0.30 -0.04 1.64 1.54 2brqA1 LEU 2271 HD13 0.26 0.05 -0.12 -0.04 0.93 1.08 2brqA1 LEU 2271 HD23 0.06 -0.01 -0.08 -0.04 0.89 0.82 2brqA1 ALA 2272 H 0.13 0.71 0.26 -0.55 8.40 8.95 2brqA1 ALA 2272 HA 0.15 0.14 0.80 -0.75 4.34 4.68 2brqA1 ALA 2272 HB3 0.04 -0.02 -0.09 -0.04 1.41 1.30 2brqA1 ILE 2273 H 0.11 0.21 0.16 -0.55 8.25 8.18 2brqA1 ILE 2273 HA 0.14 0.36 1.01 -0.75 4.18 4.93 2brqA1 ILE 2273 HB -0.04 -0.05 0.02 -0.04 1.89 1.78 2brqA1 ILE 2273 HG12 0.24 -0.00 -0.13 -0.04 1.49 1.55 2brqA1 ILE 2273 HG13 0.26 0.06 -0.12 -0.04 1.21 1.38 2brqA1 ILE 2273 HG23 0.16 0.01 -0.20 -0.04 0.93 0.85 2brqA1 ILE 2273 HD13 0.30 -0.02 -0.25 -0.04 0.88 0.86 2brqA1 ALA 2274 H 0.07 0.59 0.27 -0.55 8.40 8.79 2brqA1 ALA 2274 HA 0.01 0.15 0.84 -0.75 4.34 4.58 2brqA1 ALA 2274 HB3 0.03 -0.00 -0.11 -0.04 1.41 1.29 2brqA1 VAL 2275 H -0.00 0.25 0.15 -0.55 8.24 8.08 2brqA1 VAL 2275 HA -0.04 0.33 1.00 -0.75 4.13 4.67 2brqA1 VAL 2275 HB -0.04 -0.05 0.02 -0.04 2.12 2.01 2brqA1 VAL 2275 HG13 -0.05 0.01 -0.26 -0.04 0.97 0.62 2brqA1 VAL 2275 HG23 -0.34 -0.01 -0.26 -0.04 0.95 0.30 2brqA1 GLU 2276 H 0.07 0.60 0.30 -0.55 8.60 9.02 2brqA1 GLU 2276 HA 0.06 0.16 0.93 -0.75 4.29 4.69 2brqA1 GLU 2276 HB2 0.03 -0.02 -0.13 -0.04 2.09 1.93 2brqA1 GLU 2276 HB3 0.02 -0.03 0.09 -0.04 1.99 2.04 2brqA1 GLU 2276 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.26 2brqA1 GLU 2276 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 2brqA1 GLY 2277 H 0.00 0.31 0.20 -0.55 8.43 8.40 2brqA1 GLY 2277 HA2 -0.25 0.07 0.33 -0.51 4.01 3.65 2brqA1 GLY 2277 HA3 -0.74 0.14 0.59 -0.51 4.01 3.49 2brqA1 PRO 2278 HA -0.08 0.05 0.34 -0.51 4.44 4.23 2brqA1 PRO 2278 HB2 -0.04 0.03 0.01 -0.04 2.28 2.24 2brqA1 PRO 2278 HB3 -0.10 -0.02 0.13 -0.04 2.02 1.99 2brqA1 PRO 2278 HG2 -0.22 0.12 -0.12 -0.04 2.03 1.77 2brqA1 PRO 2278 HG3 -0.22 -0.02 0.10 -0.04 2.03 1.85 2brqA1 PRO 2278 HD2 -1.68 0.14 0.06 -0.04 3.68 2.15 2brqA1 PRO 2278 HD3 -0.46 0.18 0.22 -0.04 3.65 3.54 2brqA1 SER 2279 H 0.17 0.19 -0.38 -0.55 8.46 7.89 2brqA1 SER 2279 HA 0.08 0.17 0.79 -0.75 4.49 4.78 2brqA1 SER 2279 HB2 0.09 -0.02 0.15 -0.04 3.95 4.13 2brqA1 SER 2279 HB3 0.13 0.08 -0.21 -0.04 3.93 3.90 2brqA1 LYS 2280 H 0.07 0.09 0.15 -0.55 8.42 8.18 2brqA1 LYS 2280 HA 0.07 0.09 0.43 -0.75 4.32 4.15 2brqA1 LYS 2280 HB2 0.04 -0.04 0.08 -0.04 1.87 1.91 2brqA1 LYS 2280 HB3 0.04 0.08 0.06 -0.04 1.79 1.92 2brqA1 LYS 2280 HG2 0.04 0.04 0.06 -0.04 1.46 1.56 2brqA1 LYS 2280 HG3 0.04 -0.04 0.12 -0.04 1.46 1.54 2brqA1 LYS 2280 HD2 0.02 -0.01 0.02 -0.04 1.69 1.69 2brqA1 LYS 2280 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 2brqA1 LYS 2280 HE2 0.02 0.01 0.03 -0.04 2.99 3.01 2brqA1 LYS 2280 HE3 0.02 -0.01 0.03 -0.04 2.99 3.00 2brqA1 ALA 2281 H 0.05 0.20 0.24 -0.55 8.40 8.35 2brqA1 ALA 2281 HA 0.04 0.35 1.02 -0.75 4.34 5.00 2brqA1 ALA 2281 HB3 0.04 0.00 -0.06 -0.04 1.41 1.35 2brqA1 GLU 2282 H 0.04 0.58 0.30 -0.55 8.60 8.98 2brqA1 GLU 2282 HA 0.01 0.15 0.92 -0.75 4.29 4.61 2brqA1 GLU 2282 HB2 0.01 -0.03 0.13 -0.04 2.09 2.16 2brqA1 GLU 2282 HB3 -0.00 0.03 0.02 -0.04 1.99 1.99 2brqA1 GLU 2282 HG2 0.01 0.07 -0.27 -0.04 2.34 2.11 2brqA1 GLU 2282 HG3 0.01 0.02 -0.13 -0.04 2.34 2.20 2brqA1 ILE 2283 H -0.02 0.24 0.17 -0.55 8.25 8.09 2brqA1 ILE 2283 HA 0.01 0.29 1.08 -0.75 4.18 4.81 2brqA1 ILE 2283 HB -0.12 -0.02 0.04 -0.04 1.89 1.75 2brqA1 ILE 2283 HG12 0.02 0.02 -0.27 -0.04 1.49 1.21 2brqA1 ILE 2283 HG13 -0.00 -0.09 -0.33 -0.04 1.21 0.74 2brqA1 ILE 2283 HG23 -0.13 0.01 -0.12 -0.04 0.93 0.65 2brqA1 ILE 2283 HD13 -0.03 -0.01 -0.13 -0.04 0.88 0.66 2brqA1 SER 2284 H -0.10 0.73 0.39 -0.55 8.46 8.93 2brqA1 SER 2284 HA -0.17 0.12 0.57 -0.75 4.49 4.26 2brqA1 SER 2284 HB2 -0.03 0.06 0.13 -0.04 3.95 4.08 2brqA1 SER 2284 HB3 -0.04 0.02 0.01 -0.04 3.93 3.88 2brqA1 PHE 2285 H 0.01 0.12 0.18 -0.55 8.34 8.10 2brqA1 PHE 2285 HA -0.07 0.29 0.92 -0.75 4.62 5.01 2brqA1 PHE 2285 HB2 -0.02 -0.06 0.14 -0.04 3.15 3.17 2brqA1 PHE 2285 HB3 -0.04 0.04 0.05 -0.04 3.06 3.07 2brqA1 PHE 2285 HD2 -0.03 0.06 0.03 -0.04 7.28 7.30 2brqA1 PHE 2285 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.29 2brqA1 PHE 2285 HZ 0.03 0.11 0.01 -0.04 7.32 7.42 2brqA1 GLU 2286 H 0.10 0.87 0.30 -0.55 8.60 9.32 2brqA1 GLU 2286 HA 0.03 0.14 0.81 -0.75 4.29 4.52 2brqA1 GLU 2286 HB2 -0.02 0.07 -0.17 -0.04 2.09 1.94 2brqA1 GLU 2286 HB3 -0.01 -0.03 0.05 -0.04 1.99 1.96 2brqA1 GLU 2286 HG2 -0.02 0.05 -0.59 -0.04 2.34 1.74 2brqA1 GLU 2286 HG3 -0.05 -0.02 -0.58 -0.04 2.34 1.66 2brqA1 ASP 2287 H -0.00 0.12 0.15 -0.55 8.40 8.12 2brqA1 ASP 2287 HA -0.02 0.12 0.63 -0.75 4.63 4.61 2brqA1 ASP 2287 HB2 -0.01 -0.02 0.08 -0.04 2.71 2.71 2brqA1 ASP 2287 HB3 -0.02 0.05 0.03 -0.04 2.70 2.72 2brqA1 ARG 2288 H -0.03 0.34 0.23 -0.55 8.46 8.45 2brqA1 ARG 2288 HA -0.01 0.15 0.52 -0.75 4.34 4.25 2brqA1 ARG 2288 HB2 -0.02 0.14 0.01 -0.04 1.90 1.99 2brqA1 ARG 2288 HB3 0.01 -0.14 0.03 -0.04 1.80 1.67 2brqA1 ARG 2288 HG2 -0.01 0.05 -0.49 -0.04 1.67 1.18 2brqA1 ARG 2288 HG3 -0.00 -0.03 -0.36 -0.04 1.67 1.24 2brqA1 ARG 2288 HD2 0.02 -0.07 -0.04 -0.04 3.22 3.09 2brqA1 ARG 2288 HD3 -0.00 0.06 0.08 -0.04 3.22 3.32 2brqA1 LYS 2289 H 0.00 0.19 0.08 -0.55 8.42 8.14 2brqA1 LYS 2289 HA -0.01 0.13 0.48 -0.75 4.32 4.17 2brqA1 LYS 2289 HB2 0.00 0.03 0.11 -0.04 1.87 1.97 2brqA1 LYS 2289 HB3 0.01 -0.02 0.12 -0.04 1.79 1.85 2brqA1 LYS 2289 HG2 0.02 0.01 -0.13 -0.04 1.46 1.32 2brqA1 LYS 2289 HG3 0.00 0.02 0.07 -0.04 1.46 1.52 2brqA1 LYS 2289 HD2 0.00 0.00 0.02 -0.04 1.69 1.67 2brqA1 LYS 2289 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2brqA1 LYS 2289 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 2brqA1 LYS 2289 HE3 0.00 0.01 0.01 -0.04 2.99 2.97 2brqA1 ASP 2290 H 0.02 0.03 -0.20 -0.55 8.40 7.70 2brqA1 ASP 2290 HA 0.05 0.16 0.34 -0.75 4.63 4.42 2brqA1 ASP 2290 HB2 0.20 0.06 0.11 -0.04 2.71 3.04 2brqA1 ASP 2290 HB3 0.10 0.01 0.05 -0.04 2.70 2.82 2brqA1 GLY 2291 H -0.05 0.34 -0.59 -0.55 8.43 7.58 2brqA1 GLY 2291 HA2 -0.11 0.07 0.33 -0.51 4.01 3.78 2brqA1 GLY 2291 HA3 -0.18 0.11 0.55 -0.51 4.01 3.97 2brqA1 SER 2292 H -0.11 -0.08 -0.45 -0.55 8.46 7.27 2brqA1 SER 2292 HA -0.32 0.05 0.74 -0.75 4.49 4.21 2brqA1 SER 2292 HB2 0.05 0.12 -0.21 -0.04 3.95 3.86 2brqA1 SER 2292 HB3 0.08 -0.00 -0.07 -0.04 3.93 3.89 2brqA1 CYS 2293 H -0.07 0.69 0.35 -0.55 8.50 8.92 2brqA1 CYS 2293 HA -0.05 0.15 0.85 -0.75 4.58 4.77 2brqA1 CYS 2293 HB2 -0.09 0.00 0.11 -0.04 2.97 2.96 2brqA1 CYS 2293 HB3 -0.01 0.01 0.23 -0.04 2.97 3.16 2brqA1 GLY 2294 H -0.01 0.53 0.20 -0.55 8.43 8.61 2brqA1 GLY 2294 HA2 -0.07 0.13 0.76 -0.51 4.01 4.33 2brqA1 GLY 2294 HA3 -0.04 0.03 0.17 -0.51 4.01 3.66 2brqA1 VAL 2295 H -0.33 0.66 0.35 -0.55 8.24 8.38 2brqA1 VAL 2295 HA -0.20 0.30 0.90 -0.75 4.13 4.38 2brqA1 VAL 2295 HB -1.73 -0.08 -0.02 -0.04 2.12 0.25 2brqA1 VAL 2295 HG13 -0.23 0.01 -0.17 -0.04 0.97 0.54 2brqA1 VAL 2295 HG23 -0.19 0.01 -0.25 -0.04 0.95 0.48 2brqA1 ALA 2296 H -0.13 0.58 0.26 -0.55 8.40 8.56 2brqA1 ALA 2296 HA -0.09 0.31 0.70 -0.75 4.34 4.51 2brqA1 ALA 2296 HB3 -0.07 -0.02 -0.02 -0.04 1.41 1.25 2brqA1 TYR 2297 H -0.22 0.63 0.31 -0.55 8.29 8.47 2brqA1 TYR 2297 HA -0.05 0.36 0.79 -0.75 4.56 4.91 2brqA1 TYR 2297 HB2 -0.02 -0.01 -0.02 -0.04 3.06 2.97 2brqA1 TYR 2297 HB3 0.00 -0.04 -0.07 -0.04 2.98 2.83 2brqA1 TYR 2297 HD2 0.08 -0.05 -0.31 -0.04 7.15 6.83 2brqA1 TYR 2297 HE2 0.02 -0.00 -0.23 -0.04 6.85 6.60 2brqA1 VAL 2298 H 0.08 0.49 0.28 -0.55 8.24 8.54 2brqA1 VAL 2298 HA -0.11 0.24 0.76 -0.75 4.13 4.26 2brqA1 VAL 2298 HB -0.01 -0.07 0.02 -0.04 2.12 2.02 2brqA1 VAL 2298 HG13 -0.04 0.02 -0.29 -0.04 0.97 0.62 2brqA1 VAL 2298 HG23 -0.06 0.00 -0.28 -0.04 0.95 0.57 2brqA1 VAL 2299 H -0.07 0.22 0.08 -0.55 8.24 7.92 2brqA1 VAL 2299 HA -0.01 0.37 0.95 -0.75 4.13 4.69 2brqA1 VAL 2299 HB -0.21 -0.02 -0.06 -0.04 2.12 1.79 2brqA1 VAL 2299 HG13 -0.33 0.00 -0.26 -0.04 0.97 0.34 2brqA1 VAL 2299 HG23 -0.42 0.01 -0.23 -0.04 0.95 0.27 2brqA1 GLN 2300 H 0.05 0.25 0.09 -0.55 8.47 8.31 2brqA1 GLN 2300 HA 0.01 0.14 0.53 -0.75 4.36 4.29 2brqA1 GLN 2300 HB2 0.05 -0.04 0.10 -0.04 2.15 2.22 2brqA1 GLN 2300 HB3 0.03 0.01 0.02 -0.04 2.02 2.04 2brqA1 GLN 2300 HG2 0.02 0.02 -0.18 -0.04 2.40 2.22 2brqA1 GLN 2300 HG3 0.02 -0.02 -0.04 -0.04 2.39 2.31 2brqA1 GLN 2300 HE21 -0.00 0.03 -0.07 -0.04 6.97 6.88 2brqA1 GLN 2300 HE22 0.00 -0.02 -0.26 -0.04 7.69 7.37 2brqA1 GLU 2301 H 0.14 0.04 -0.04 -0.55 8.60 8.20 2brqA1 GLU 2301 HA 0.07 0.23 0.88 -0.75 4.29 4.71 2brqA1 GLU 2301 HB2 0.14 -0.04 -0.10 -0.04 2.09 2.05 2brqA1 GLU 2301 HB3 0.08 0.11 0.03 -0.04 1.99 2.16 2brqA1 GLU 2301 HG2 0.07 -0.17 -0.18 -0.04 2.34 2.02 2brqA1 GLU 2301 HG3 0.06 0.05 -0.07 -0.04 2.34 2.33 2brqA1 PRO 2302 HA 0.14 0.11 0.33 -0.51 4.44 4.52 2brqA1 PRO 2302 HB2 0.06 0.03 0.00 -0.04 2.28 2.33 2brqA1 PRO 2302 HB3 0.06 -0.08 -0.21 -0.04 2.02 1.75 2brqA1 PRO 2302 HG2 0.05 0.02 0.04 -0.04 2.03 2.09 2brqA1 PRO 2302 HG3 0.04 -0.00 0.06 -0.04 2.03 2.09 2brqA1 PRO 2302 HD2 0.06 0.06 0.22 -0.04 3.68 3.98 2brqA1 PRO 2302 HD3 0.05 0.15 0.12 -0.04 3.65 3.93 2brqA1 GLY 2303 H 0.17 0.62 0.36 -0.55 8.43 9.03 2brqA1 GLY 2303 HA2 0.04 -0.02 0.30 -0.51 4.01 3.81 2brqA1 GLY 2303 HA3 -0.01 0.15 0.71 -0.51 4.01 4.35 2brqA1 ASP 2304 H -0.07 0.15 0.20 -0.55 8.40 8.13 2brqA1 ASP 2304 HA 0.12 0.20 0.99 -0.75 4.63 5.19 2brqA1 ASP 2304 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 2brqA1 ASP 2304 HB3 0.02 0.06 -0.03 -0.04 2.70 2.71 2brqA1 TYR 2305 H 0.23 0.57 0.29 -0.55 8.29 8.83 2brqA1 TYR 2305 HA 0.01 0.26 1.02 -0.75 4.56 5.09 2brqA1 TYR 2305 HB2 0.03 0.07 0.00 -0.04 3.06 3.12 2brqA1 TYR 2305 HB3 -0.02 -0.02 -0.08 -0.04 2.98 2.82 2brqA1 TYR 2305 HD2 0.03 0.06 -0.42 -0.04 7.15 6.77 2brqA1 TYR 2305 HE2 0.03 0.13 -0.30 -0.04 6.85 6.68 2brqA1 GLU 2306 H 0.07 0.62 0.35 -0.55 8.60 9.09 2brqA1 GLU 2306 HA 0.05 0.34 1.08 -0.75 4.29 5.01 2brqA1 GLU 2306 HB2 0.02 -0.04 0.09 -0.04 2.09 2.12 2brqA1 GLU 2306 HB3 0.03 -0.04 -0.11 -0.04 1.99 1.82 2brqA1 GLU 2306 HG2 0.00 0.08 -0.18 -0.04 2.34 2.20 2brqA1 GLU 2306 HG3 0.00 -0.02 -0.16 -0.04 2.34 2.12 2brqA1 VAL 2307 H 0.07 0.80 0.27 -0.55 8.24 8.82 2brqA1 VAL 2307 HA -0.04 0.31 1.05 -0.75 4.13 4.69 2brqA1 VAL 2307 HB -0.06 -0.01 0.12 -0.04 2.12 2.13 2brqA1 VAL 2307 HG13 -0.18 -0.01 -0.19 -0.04 0.97 0.55 2brqA1 VAL 2307 HG23 -0.31 0.01 -0.17 -0.04 0.95 0.44 2brqA1 SER 2308 H 0.07 0.55 0.26 -0.55 8.46 8.79 2brqA1 SER 2308 HA 0.20 0.14 1.11 -0.75 4.49 5.19 2brqA1 SER 2308 HB2 0.20 0.01 -0.10 -0.04 3.95 4.01 2brqA1 SER 2308 HB3 0.28 0.02 -0.04 -0.04 3.93 4.15 2brqA1 VAL 2309 H 0.27 0.22 0.11 -0.55 8.24 8.28 2brqA1 VAL 2309 HA 0.20 0.31 0.87 -0.75 4.13 4.76 2brqA1 VAL 2309 HB 0.32 -0.02 0.07 -0.04 2.12 2.45 2brqA1 VAL 2309 HG13 0.25 0.00 -0.20 -0.04 0.97 0.98 2brqA1 VAL 2309 HG23 0.29 -0.00 -0.26 -0.04 0.95 0.93 2brqA1 LYS 2310 H 0.12 0.70 0.23 -0.55 8.42 8.92 2brqA1 LYS 2310 HA 0.08 0.34 0.84 -0.75 4.32 4.83 2brqA1 LYS 2310 HB2 -0.01 -0.03 -0.09 -0.04 1.87 1.70 2brqA1 LYS 2310 HB3 -0.05 -0.12 -0.32 -0.04 1.79 1.26 2brqA1 LYS 2310 HG2 -0.50 0.03 -0.48 -0.04 1.46 0.47 2brqA1 LYS 2310 HG3 -0.14 -0.12 -0.59 -0.04 1.46 0.57 2brqA1 LYS 2310 HD2 -0.18 -0.01 -0.24 -0.04 1.69 1.22 2brqA1 LYS 2310 HD3 -0.12 -0.03 -0.23 -0.04 1.68 1.27 2brqA1 LYS 2310 HE2 -0.24 0.10 -0.33 -0.04 2.99 2.49 2brqA1 LYS 2310 HE3 -0.92 -0.01 -0.20 -0.04 2.99 1.82 2brqA1 PHE 2311 H 0.19 0.76 0.19 -0.55 8.34 8.92 2brqA1 PHE 2311 HA 0.03 0.34 0.87 -0.75 4.62 5.10 2brqA1 PHE 2311 HB2 0.05 0.01 -0.16 -0.04 3.15 3.00 2brqA1 PHE 2311 HB3 0.05 -0.05 -0.00 -0.04 3.06 3.01 2brqA1 PHE 2311 HD2 0.03 -0.10 -0.37 -0.04 7.28 6.80 2brqA1 PHE 2311 HE2 -0.01 0.16 -0.20 -0.04 7.38 7.30 2brqA1 PHE 2311 HZ -0.01 0.11 -0.82 -0.04 7.32 6.55 2brqA1 ASN 2312 H -0.43 0.54 0.22 -0.55 8.53 8.32 2brqA1 ASN 2312 HA -0.19 -0.03 0.37 -0.75 4.76 4.15 2brqA1 ASN 2312 HB2 -0.08 0.14 -0.04 -0.04 2.88 2.87 2brqA1 ASN 2312 HB3 -0.08 0.02 0.26 -0.04 2.79 2.95 2brqA1 ASN 2312 HD21 -0.24 0.12 0.22 -0.04 7.03 7.09 2brqA1 ASN 2312 HD22 -0.06 0.42 0.12 -0.04 7.74 8.18 2brqA1 GLU 2313 H -0.05 0.07 -0.37 -0.55 8.60 7.70 2brqA1 GLU 2313 HA -0.05 -0.02 0.12 -0.75 4.29 3.58 2brqA1 GLU 2313 HB2 -0.03 0.24 -0.18 -0.04 2.09 2.08 2brqA1 GLU 2313 HB3 -0.03 -0.01 0.10 -0.04 1.99 2.00 2brqA1 GLU 2313 HG2 -0.04 -0.01 -0.08 -0.04 2.34 2.17 2brqA1 GLU 2313 HG3 -0.05 -0.10 -0.28 -0.04 2.34 1.86 2brqA1 GLU 2314 H 0.03 0.19 -0.48 -0.55 8.60 7.79 2brqA1 GLU 2314 HA 0.01 0.14 0.88 -0.75 4.29 4.55 2brqA1 GLU 2314 HB2 0.12 0.07 0.05 -0.04 2.09 2.29 2brqA1 GLU 2314 HB3 0.09 0.05 -0.02 -0.04 1.99 2.07 2brqA1 GLU 2314 HG2 0.03 0.07 -0.36 -0.04 2.34 2.04 2brqA1 GLU 2314 HG3 0.07 0.02 -0.03 -0.04 2.34 2.36 2brqA1 HIS 2315 H 0.06 0.13 0.08 -0.55 8.41 8.13 2brqA1 HIS 2315 HA 0.06 0.07 0.48 -0.75 4.63 4.49 2brqA1 HIS 2315 HB2 0.01 -0.08 0.12 -0.04 3.26 3.27 2brqA1 HIS 2315 HB3 -0.01 0.28 0.00 -0.04 3.20 3.43 2brqA1 HIS 2315 HD2 0.00 -0.02 -0.01 -0.04 6.97 6.90 2brqA1 HIS 2315 HE1 0.01 -0.07 -0.12 -0.04 7.75 7.52 2brqA1 ILE 2316 H 0.18 0.47 0.35 -0.55 8.25 8.70 2brqA1 ILE 2316 HA 0.12 0.13 0.55 -0.75 4.18 4.22 2brqA1 ILE 2316 HB 0.12 0.24 0.11 -0.04 1.89 2.32 2brqA1 ILE 2316 HG12 0.24 0.04 0.05 -0.04 1.49 1.78 2brqA1 ILE 2316 HG13 0.18 0.05 -0.26 -0.04 1.21 1.14 2brqA1 ILE 2316 HG23 0.16 -0.02 -0.11 -0.04 0.93 0.91 2brqA1 ILE 2316 HD13 0.26 -0.03 -0.19 -0.04 0.88 0.88 2brqA1 PRO 2317 HA 0.01 -0.01 0.53 -0.51 4.44 4.47 2brqA1 PRO 2317 HB2 0.06 0.01 0.13 -0.04 2.28 2.44 2brqA1 PRO 2317 HB3 0.03 -0.03 0.13 -0.04 2.02 2.11 2brqA1 PRO 2317 HG2 0.06 0.13 0.16 -0.04 2.03 2.34 2brqA1 PRO 2317 HG3 0.08 -0.05 0.13 -0.04 2.03 2.15 2brqA1 PRO 2317 HD2 0.08 0.43 0.34 -0.04 3.68 4.49 2brqA1 PRO 2317 HD3 0.09 0.17 0.24 -0.04 3.65 4.11 2brqA1 ASP 2318 H -0.08 0.11 0.18 -0.55 8.40 8.05 2brqA1 ASP 2318 HA -0.21 -0.01 0.32 -0.75 4.63 3.97 2brqA1 ASP 2318 HB2 0.01 0.26 0.06 -0.04 2.71 3.01 2brqA1 ASP 2318 HB3 -0.26 -0.02 0.14 -0.04 2.70 2.53 2brqA1 SER 2319 H -0.21 0.44 -0.50 -0.55 8.46 7.65 2brqA1 SER 2319 HA -0.78 0.06 0.65 -0.75 4.49 3.66 2brqA1 SER 2319 HB2 0.11 0.00 0.08 -0.04 3.95 4.11 2brqA1 SER 2319 HB3 0.11 0.14 0.16 -0.04 3.93 4.29 2brqA1 PRO 2320 HA -0.10 0.04 0.49 -0.51 4.44 4.37 2brqA1 PRO 2320 HB2 -0.04 0.05 -0.18 -0.04 2.28 2.07 2brqA1 PRO 2320 HB3 0.02 -0.07 -0.06 -0.04 2.02 1.87 2brqA1 PRO 2320 HG2 -0.15 0.03 -0.04 -0.04 2.03 1.83 2brqA1 PRO 2320 HG3 -0.14 -0.01 -0.01 -0.04 2.03 1.83 2brqA1 PRO 2320 HD2 -0.35 0.09 0.21 -0.04 3.68 3.60 2brqA1 PRO 2320 HD3 -0.85 0.04 0.19 -0.04 3.65 2.98 2brqA1 PHE 2321 H 0.14 0.64 0.34 -0.55 8.34 8.90 2brqA1 PHE 2321 HA -0.04 0.17 0.83 -0.75 4.62 4.82 2brqA1 PHE 2321 HB2 -0.12 -0.09 0.17 -0.04 3.15 3.07 2brqA1 PHE 2321 HB3 -0.07 0.19 0.06 -0.04 3.06 3.19 2brqA1 PHE 2321 HD2 -0.08 0.08 0.05 -0.04 7.28 7.29 2brqA1 PHE 2321 HE2 -0.02 -0.07 -0.07 -0.04 7.38 7.18 2brqA1 PHE 2321 HZ 0.00 0.05 -0.06 -0.04 7.32 7.27 2brqA1 VAL 2322 H 0.05 0.18 0.19 -0.55 8.24 8.11 2brqA1 VAL 2322 HA 0.05 0.18 0.93 -0.75 4.13 4.55 2brqA1 VAL 2322 HB 0.03 -0.01 0.15 -0.04 2.12 2.25 2brqA1 VAL 2322 HG13 0.03 -0.01 -0.12 -0.04 0.97 0.82 2brqA1 VAL 2322 HG23 -0.01 -0.00 -0.03 -0.04 0.95 0.87 2brqA1 VAL 2323 H 0.10 0.71 0.27 -0.55 8.24 8.77 2brqA1 VAL 2323 HA 0.08 0.36 0.88 -0.75 4.13 4.70 2brqA1 VAL 2323 HB 0.13 -0.12 -0.05 -0.04 2.12 2.04 2brqA1 VAL 2323 HG13 0.13 0.02 -0.54 -0.04 0.97 0.54 2brqA1 VAL 2323 HG23 0.05 0.07 -0.35 -0.04 0.95 0.68 2brqA1 PRO 2324 HA 0.11 0.09 0.80 -0.51 4.44 4.93 2brqA1 PRO 2324 HB2 0.05 -0.01 -0.02 -0.04 2.28 2.26 2brqA1 PRO 2324 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 2brqA1 PRO 2324 HG2 0.04 0.01 0.21 -0.04 2.03 2.25 2brqA1 PRO 2324 HG3 0.04 -0.00 0.12 -0.04 2.03 2.14 2brqA1 PRO 2324 HD2 0.06 0.39 0.27 -0.04 3.68 4.35 2brqA1 PRO 2324 HD3 0.05 0.18 0.12 -0.04 3.65 3.96 2brqA1 VAL 2325 H 0.16 0.71 0.38 -0.55 8.24 8.94 2brqA1 VAL 2325 HA 0.05 0.22 0.85 -0.75 4.13 4.50 2brqA1 VAL 2325 HB 0.23 0.01 0.09 -0.04 2.12 2.41 2brqA1 VAL 2325 HG13 -0.03 -0.03 -0.48 -0.04 0.97 0.39 2brqA1 VAL 2325 HG23 -0.02 0.03 -0.27 -0.04 0.95 0.64 2brqA1 ALA 2326 H 0.03 0.62 0.33 -0.55 8.40 8.83 2brqA1 ALA 2326 HA 0.04 0.06 0.71 -0.75 4.34 4.40 2brqA1 ALA 2326 HB3 0.02 0.01 0.09 -0.04 1.41 1.49 2brqA1 SER 2327 H 0.03 0.08 0.18 -0.55 8.46 8.20 2brqA1 SER 2327 HA 0.02 0.10 0.68 -0.75 4.49 4.54 2brqA1 SER 2327 HB2 0.01 -0.05 0.09 -0.04 3.95 3.97 2brqA1 SER 2327 HB3 0.01 0.12 0.09 -0.04 3.93 4.11 2brqA1 PRO 2328 HA -0.00 -0.04 0.41 -0.51 4.44 4.30 2brqA1 PRO 2328 HB2 -0.00 0.09 -0.04 -0.04 2.28 2.29 2brqA1 PRO 2328 HB3 -0.01 0.13 0.10 -0.04 2.02 2.20 2brqA1 PRO 2328 HG2 0.00 -0.02 0.10 -0.04 2.03 2.08 2brqA1 PRO 2328 HG3 0.00 0.08 0.08 -0.04 2.03 2.15 2brqA1 PRO 2328 HD2 0.01 0.01 0.26 -0.04 3.68 3.92 2brqA1 PRO 2328 HD3 0.01 0.18 0.25 -0.04 3.65 4.05 2brqA1 SER 2329 H -0.00 0.06 0.07 -0.55 8.46 8.04 2brqA1 SER 2329 HA 0.00 0.20 0.50 -0.75 4.49 4.44 2brqA1 SER 2329 HB2 -0.00 0.00 0.10 -0.04 3.95 4.01 2brqA1 SER 2329 HB3 -0.00 -0.00 0.06 -0.04 3.93 3.95