============================================================================= 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 16.506 0.585 56.240 -99.200 -91.000 PHE 24 1.000 17.330 19.289 51.190 -99.200 -91.000 TRP 27 1.040 16.709 15.133 61.304 -99.200 -91.000 TRP6 27 1.020 15.804 14.746 63.457 -99.200 -91.000 PHE 50 1.000 26.871 18.049 51.324 -99.200 -91.000 TYR 62 0.840 17.011 23.386 46.271 -99.200 -91.000 TYR 70 0.840 14.323 23.440 39.128 -99.200 -91.000 PHE 76 1.000 24.237 6.574 53.997 -99.200 -91.000 HIS 80 0.900 16.040 8.333 44.720 -99.200 -91.000 PHE 86 1.000 12.421 14.405 49.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2brqB1 GLY 2236 HA2 0.10 0.04 0.24 -0.51 4.01 3.88 2brqB1 GLY 2236 HA3 0.20 -0.11 0.22 -0.51 4.01 3.81 2brqB1 GLY 2237 H 0.61 0.05 0.07 -0.55 8.43 8.61 2brqB1 GLY 2237 HA2 -0.03 0.08 0.40 -0.51 4.01 3.95 2brqB1 GLY 2237 HA3 0.18 0.28 0.72 -0.51 4.01 4.68 2brqB1 ALA 2238 H 0.24 0.26 -0.26 -0.55 8.40 8.10 2brqB1 ALA 2238 HA 0.12 0.07 0.58 -0.75 4.34 4.36 2brqB1 ALA 2238 HB3 0.20 0.07 -0.07 -0.04 1.41 1.56 2brqB1 HIS 2239 H 0.30 -0.06 -0.16 -0.55 8.41 7.95 2brqB1 HIS 2239 HA 0.02 0.19 0.58 -0.75 4.63 4.67 2brqB1 HIS 2239 HB2 0.01 0.04 0.14 -0.04 3.26 3.41 2brqB1 HIS 2239 HB3 0.03 0.01 0.10 -0.04 3.20 3.29 2brqB1 HIS 2239 HD2 0.01 0.00 -0.06 -0.04 6.97 6.87 2brqB1 HIS 2239 HE1 0.03 0.13 -0.03 -0.04 7.75 7.84 2brqB1 LYS 2240 H -0.24 0.28 -0.56 -0.55 8.42 7.34 2brqB1 LYS 2240 HA -0.15 0.14 0.69 -0.75 4.32 4.25 2brqB1 LYS 2240 HB2 -0.26 0.16 -0.00 -0.04 1.87 1.73 2brqB1 LYS 2240 HB3 -0.15 -0.08 -0.12 -0.04 1.79 1.39 2brqB1 LYS 2240 HG2 -0.18 -0.03 -0.02 -0.04 1.46 1.19 2brqB1 LYS 2240 HG3 -0.62 -0.10 -0.18 -0.04 1.46 0.51 2brqB1 LYS 2240 HD2 -0.30 -0.10 0.03 -0.04 1.69 1.28 2brqB1 LYS 2240 HD3 -0.15 0.35 0.11 -0.04 1.68 1.95 2brqB1 LYS 2240 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.89 2brqB1 LYS 2240 HE3 -0.06 0.00 0.03 -0.04 2.99 2.92 2brqB1 VAL 2241 H -0.06 0.31 -0.27 -0.55 8.24 7.67 2brqB1 VAL 2241 HA -0.03 0.20 0.89 -0.75 4.13 4.44 2brqB1 VAL 2241 HB 0.02 0.12 0.14 -0.04 2.12 2.36 2brqB1 VAL 2241 HG13 0.08 -0.01 -0.16 -0.04 0.97 0.84 2brqB1 VAL 2241 HG23 -0.30 0.00 -0.00 -0.04 0.95 0.60 2brqB1 ARG 2242 H 0.08 0.31 0.29 -0.55 8.46 8.59 2brqB1 ARG 2242 HA 0.03 0.24 0.81 -0.75 4.34 4.66 2brqB1 ARG 2242 HB2 -0.29 -0.11 0.05 -0.04 1.90 1.51 2brqB1 ARG 2242 HB3 -0.22 0.03 0.02 -0.04 1.80 1.59 2brqB1 ARG 2242 HG2 -0.06 0.01 -0.54 -0.04 1.67 1.04 2brqB1 ARG 2242 HG3 -0.21 -0.05 -0.09 -0.04 1.67 1.28 2brqB1 ARG 2242 HD2 -0.11 -0.07 -0.03 -0.04 3.22 2.98 2brqB1 ARG 2242 HD3 -0.06 0.02 0.07 -0.04 3.22 3.21 2brqB1 ALA 2243 H 0.07 0.34 0.19 -0.55 8.40 8.45 2brqB1 ALA 2243 HA 0.15 0.28 1.01 -0.75 4.34 5.03 2brqB1 ALA 2243 HB3 0.11 -0.00 -0.04 -0.04 1.41 1.44 2brqB1 GLY 2244 H 0.14 0.46 0.33 -0.55 8.43 8.80 2brqB1 GLY 2244 HA2 -0.10 0.12 0.67 -0.51 4.01 4.19 2brqB1 GLY 2244 HA3 -0.02 0.03 0.22 -0.51 4.01 3.73 2brqB1 GLY 2245 H -0.02 0.26 0.18 -0.55 8.43 8.30 2brqB1 GLY 2245 HA2 0.06 0.06 0.38 -0.51 4.01 4.01 2brqB1 GLY 2245 HA3 0.13 0.12 0.86 -0.51 4.01 4.61 2brqB1 PRO 2246 HA 0.01 0.05 0.46 -0.51 4.44 4.46 2brqB1 PRO 2246 HB2 0.01 0.03 0.19 -0.04 2.28 2.47 2brqB1 PRO 2246 HB3 0.01 0.06 0.17 -0.04 2.02 2.21 2brqB1 PRO 2246 HG2 0.02 0.05 0.14 -0.04 2.03 2.20 2brqB1 PRO 2246 HG3 0.02 0.03 0.14 -0.04 2.03 2.18 2brqB1 PRO 2246 HD2 0.06 0.23 0.27 -0.04 3.68 4.20 2brqB1 PRO 2246 HD3 0.05 0.06 0.25 -0.04 3.65 3.97 2brqB1 GLY 2247 H 0.10 0.61 -0.12 -0.55 8.43 8.47 2brqB1 GLY 2247 HA2 0.04 0.20 0.31 -0.51 4.01 4.05 2brqB1 GLY 2247 HA3 0.20 -0.03 -0.02 -0.51 4.01 3.64 2brqB1 LEU 2248 H -0.07 0.46 -0.38 -0.55 8.37 7.84 2brqB1 LEU 2248 HA -0.22 0.16 0.70 -0.75 4.35 4.24 2brqB1 LEU 2248 HB2 -0.32 0.02 0.00 -0.04 1.64 1.30 2brqB1 LEU 2248 HB3 -0.55 0.03 0.07 -0.04 1.64 1.15 2brqB1 LEU 2248 HG -0.99 -0.10 -0.29 -0.04 1.64 0.21 2brqB1 LEU 2248 HD13 -1.36 -0.01 -0.26 -0.04 0.93 -0.74 2brqB1 LEU 2248 HD23 -1.26 0.04 -0.18 -0.04 0.89 -0.55 2brqB1 GLU 2249 H -0.00 0.36 -0.13 -0.55 8.60 8.28 2brqB1 GLU 2249 HA 0.02 0.17 0.92 -0.75 4.29 4.65 2brqB1 GLU 2249 HB2 0.01 0.11 0.23 -0.04 2.09 2.40 2brqB1 GLU 2249 HB3 0.01 -0.05 0.07 -0.04 1.99 1.98 2brqB1 GLU 2249 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2brqB1 GLU 2249 HG3 -0.02 -0.03 -0.21 -0.04 2.34 2.03 2brqB1 ARG 2250 H 0.02 0.60 0.35 -0.55 8.46 8.88 2brqB1 ARG 2250 HA 0.05 0.20 0.54 -0.75 4.34 4.38 2brqB1 ARG 2250 HB2 0.03 0.06 0.21 -0.04 1.90 2.16 2brqB1 ARG 2250 HB3 0.02 0.03 -0.29 -0.04 1.80 1.52 2brqB1 ARG 2250 HG2 0.01 0.03 -0.32 -0.04 1.67 1.35 2brqB1 ARG 2250 HG3 0.01 -0.04 -0.06 -0.04 1.67 1.54 2brqB1 ARG 2250 HD2 0.01 0.04 0.05 -0.04 3.22 3.28 2brqB1 ARG 2250 HD3 0.01 -0.05 -0.06 -0.04 3.22 3.07 2brqB1 ALA 2251 H 0.04 0.58 0.35 -0.55 8.40 8.82 2brqB1 ALA 2251 HA -0.04 0.10 0.60 -0.75 4.34 4.25 2brqB1 ALA 2251 HB3 -0.05 0.02 -0.08 -0.04 1.41 1.27 2brqB1 GLU 2252 H -0.06 0.28 0.13 -0.55 8.60 8.40 2brqB1 GLU 2252 HA -0.00 0.27 0.79 -0.75 4.29 4.59 2brqB1 GLU 2252 HB2 -0.03 -0.08 0.02 -0.04 2.09 1.96 2brqB1 GLU 2252 HB3 -0.02 0.14 -0.17 -0.04 1.99 1.90 2brqB1 GLU 2252 HG2 -0.00 0.12 -0.27 -0.04 2.34 2.14 2brqB1 GLU 2252 HG3 -0.01 -0.05 -0.20 -0.04 2.34 2.04 2brqB1 ALA 2253 H 0.01 0.57 0.09 -0.55 8.40 8.52 2brqB1 ALA 2253 HA -0.03 0.04 0.21 -0.75 4.34 3.81 2brqB1 ALA 2253 HB3 0.02 0.03 -0.23 -0.04 1.41 1.20 2brqB1 GLY 2254 H -0.03 0.53 0.28 -0.55 8.43 8.65 2brqB1 GLY 2254 HA2 -0.02 -0.06 0.33 -0.51 4.01 3.75 2brqB1 GLY 2254 HA3 -0.02 0.07 0.45 -0.51 4.01 4.01 2brqB1 VAL 2255 H -0.06 0.53 -0.36 -0.55 8.24 7.80 2brqB1 VAL 2255 HA -0.05 0.15 0.81 -0.75 4.13 4.29 2brqB1 VAL 2255 HB -0.06 -0.02 0.06 -0.04 2.12 2.06 2brqB1 VAL 2255 HG13 -0.05 0.01 -0.10 -0.04 0.97 0.78 2brqB1 VAL 2255 HG23 -0.03 0.04 -0.16 -0.04 0.95 0.76 2brqB1 PRO 2256 HA -0.17 0.21 0.51 -0.51 4.44 4.48 2brqB1 PRO 2256 HB2 -0.07 -0.03 0.06 -0.04 2.28 2.19 2brqB1 PRO 2256 HB3 -0.08 -0.02 -0.02 -0.04 2.02 1.86 2brqB1 PRO 2256 HG2 -0.05 -0.00 0.05 -0.04 2.03 1.99 2brqB1 PRO 2256 HG3 -0.06 0.03 0.00 -0.04 2.03 1.96 2brqB1 PRO 2256 HD2 -0.05 0.05 0.21 -0.04 3.68 3.86 2brqB1 PRO 2256 HD3 -0.05 0.32 0.26 -0.04 3.65 4.14 2brqB1 ALA 2257 H -0.43 0.75 0.48 -0.55 8.40 8.65 2brqB1 ALA 2257 HA -0.18 0.09 0.79 -0.75 4.34 4.29 2brqB1 ALA 2257 HB3 -0.78 0.00 0.12 -0.04 1.41 0.71 2brqB1 GLU 2258 H -0.02 0.15 0.24 -0.55 8.60 8.43 2brqB1 GLU 2258 HA 0.00 0.39 1.17 -0.75 4.29 5.10 2brqB1 GLU 2258 HB2 0.01 -0.06 0.09 -0.04 2.09 2.08 2brqB1 GLU 2258 HB3 -0.01 0.05 0.10 -0.04 1.99 2.08 2brqB1 GLU 2258 HG2 -0.06 0.04 -0.25 -0.04 2.34 2.03 2brqB1 GLU 2258 HG3 -0.06 0.05 -0.30 -0.04 2.34 2.00 2brqB1 PHE 2259 H -0.13 0.63 0.37 -0.55 8.34 8.65 2brqB1 PHE 2259 HA 0.02 0.06 0.41 -0.75 4.62 4.36 2brqB1 PHE 2259 HB2 -0.03 0.04 -0.12 -0.04 3.15 2.99 2brqB1 PHE 2259 HB3 -0.01 -0.06 -0.18 -0.04 3.06 2.76 2brqB1 PHE 2259 HD2 0.06 -0.01 -0.38 -0.04 7.28 6.91 2brqB1 PHE 2259 HE2 0.08 0.01 -0.24 -0.04 7.38 7.18 2brqB1 PHE 2259 HZ 0.00 0.01 -0.20 -0.04 7.32 7.09 2brqB1 SER 2260 H 0.29 0.60 0.36 -0.55 8.46 9.17 2brqB1 SER 2260 HA 0.04 0.25 0.93 -0.75 4.49 4.96 2brqB1 SER 2260 HB2 0.24 0.08 0.09 -0.04 3.95 4.32 2brqB1 SER 2260 HB3 0.21 -0.04 -0.08 -0.04 3.93 3.98 2brqB1 ILE 2261 H 0.13 0.62 0.30 -0.55 8.25 8.74 2brqB1 ILE 2261 HA 0.29 0.31 1.06 -0.75 4.18 5.08 2brqB1 ILE 2261 HB 0.14 -0.09 0.12 -0.04 1.89 2.02 2brqB1 ILE 2261 HG12 0.34 0.03 -0.21 -0.04 1.49 1.61 2brqB1 ILE 2261 HG13 0.11 0.07 -0.20 -0.04 1.21 1.14 2brqB1 ILE 2261 HG23 0.18 0.01 -0.18 -0.04 0.93 0.90 2brqB1 ILE 2261 HD13 0.25 -0.01 -0.15 -0.04 0.88 0.94 2brqB1 TRP 2262 H 0.44 0.86 0.32 -0.55 7.97 9.04 2brqB1 TRP 2262 HA -0.01 0.00 0.82 -0.75 4.62 4.68 2brqB1 TRP 2262 HB2 0.00 0.02 0.27 -0.04 3.23 3.49 2brqB1 TRP 2262 HB3 -0.01 -0.01 0.08 -0.04 3.23 3.24 2brqB1 TRP 2262 HD1 0.03 -0.06 -0.34 -0.04 7.22 6.81 2brqB1 TRP 2262 HE1 0.02 -0.01 -0.12 -0.04 10.20 10.05 2brqB1 TRP 2262 HE3 -0.01 -0.00 -0.02 -0.04 7.59 7.52 2brqB1 TRP 2262 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.34 2brqB1 TRP 2262 HZ3 -0.00 0.01 -0.02 -0.04 7.13 7.07 2brqB1 TRP 2262 HH2 0.00 0.00 -0.03 -0.04 7.19 7.13 2brqB1 THR 2263 H 0.03 0.16 0.25 -0.55 8.28 8.18 2brqB1 THR 2263 HA -0.04 0.23 0.74 -0.75 4.39 4.56 2brqB1 THR 2263 HB -0.03 0.05 0.05 -0.04 4.32 4.35 2brqB1 THR 2263 HG23 0.04 0.02 -0.19 -0.04 1.22 1.05 2brqB1 ARG 2264 H 0.01 0.01 0.08 -0.55 8.46 8.00 2brqB1 ARG 2264 HA -0.03 0.06 0.27 -0.75 4.34 3.88 2brqB1 ARG 2264 HB2 -0.01 0.04 0.03 -0.04 1.90 1.92 2brqB1 ARG 2264 HB3 -0.05 0.03 0.13 -0.04 1.80 1.87 2brqB1 ARG 2264 HG2 0.10 -0.12 -0.07 -0.04 1.67 1.55 2brqB1 ARG 2264 HG3 0.07 0.07 -0.10 -0.04 1.67 1.67 2brqB1 ARG 2264 HD2 -0.09 0.04 0.01 -0.04 3.22 3.14 2brqB1 ARG 2264 HD3 0.04 -0.07 0.01 -0.04 3.22 3.16 2brqB1 GLU 2265 H -0.03 0.12 -0.48 -0.55 8.60 7.66 2brqB1 GLU 2265 HA -0.03 0.21 1.08 -0.75 4.29 4.78 2brqB1 GLU 2265 HB2 -0.03 -0.00 0.15 -0.04 2.09 2.17 2brqB1 GLU 2265 HB3 0.00 -0.04 -0.16 -0.04 1.99 1.75 2brqB1 GLU 2265 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 2brqB1 GLU 2265 HG3 -0.06 0.10 -0.08 -0.04 2.34 2.26 2brqB1 ALA 2266 H -0.17 0.44 0.05 -0.55 8.40 8.17 2brqB1 ALA 2266 HA -0.23 0.10 0.67 -0.75 4.34 4.13 2brqB1 ALA 2266 HB3 -0.87 0.00 -0.03 -0.04 1.41 0.48 2brqB1 GLY 2267 H -0.06 0.05 -0.25 -0.55 8.43 7.63 2brqB1 GLY 2267 HA2 0.02 -0.00 0.23 -0.51 4.01 3.75 2brqB1 GLY 2267 HA3 0.05 0.07 0.58 -0.51 4.01 4.19 2brqB1 ALA 2268 H 0.10 0.09 0.14 -0.55 8.40 8.18 2brqB1 ALA 2268 HA 0.12 0.07 0.39 -0.75 4.34 4.16 2brqB1 ALA 2268 HB3 0.05 -0.01 0.08 -0.04 1.41 1.48 2brqB1 GLY 2269 H 0.06 0.20 0.18 -0.55 8.43 8.33 2brqB1 GLY 2269 HA2 -0.16 -0.00 0.25 -0.51 4.01 3.58 2brqB1 GLY 2269 HA3 -0.52 0.20 0.59 -0.51 4.01 3.77 2brqB1 GLY 2270 H -0.44 0.13 0.15 -0.55 8.43 7.72 2brqB1 GLY 2270 HA2 -0.11 0.16 0.77 -0.51 4.01 4.32 2brqB1 GLY 2270 HA3 -0.16 0.02 0.32 -0.51 4.01 3.68 2brqB1 LEU 2271 H 0.00 0.23 0.15 -0.55 8.37 8.20 2brqB1 LEU 2271 HA 0.18 0.26 0.92 -0.75 4.35 4.96 2brqB1 LEU 2271 HB2 0.29 0.02 0.00 -0.04 1.64 1.91 2brqB1 LEU 2271 HB3 0.07 -0.03 0.16 -0.04 1.64 1.81 2brqB1 LEU 2271 HG 0.23 0.00 -0.31 -0.04 1.64 1.53 2brqB1 LEU 2271 HD13 0.27 0.04 -0.10 -0.04 0.93 1.10 2brqB1 LEU 2271 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 2brqB1 ALA 2272 H 0.10 0.64 0.23 -0.55 8.40 8.82 2brqB1 ALA 2272 HA 0.13 0.16 0.89 -0.75 4.34 4.77 2brqB1 ALA 2272 HB3 0.03 -0.01 -0.07 -0.04 1.41 1.32 2brqB1 ILE 2273 H 0.13 0.22 0.12 -0.55 8.25 8.17 2brqB1 ILE 2273 HA 0.15 0.38 0.96 -0.75 4.18 4.92 2brqB1 ILE 2273 HB 0.00 -0.05 0.04 -0.04 1.89 1.85 2brqB1 ILE 2273 HG12 0.21 0.01 -0.11 -0.04 1.49 1.55 2brqB1 ILE 2273 HG13 0.25 0.04 -0.17 -0.04 1.21 1.29 2brqB1 ILE 2273 HG23 0.15 0.01 -0.17 -0.04 0.93 0.88 2brqB1 ILE 2273 HD13 0.35 -0.02 -0.20 -0.04 0.88 0.97 2brqB1 ALA 2274 H 0.08 0.57 0.27 -0.55 8.40 8.77 2brqB1 ALA 2274 HA 0.01 0.15 0.79 -0.75 4.34 4.54 2brqB1 ALA 2274 HB3 0.03 -0.00 -0.08 -0.04 1.41 1.32 2brqB1 VAL 2275 H 0.00 0.23 0.13 -0.55 8.24 8.05 2brqB1 VAL 2275 HA -0.03 0.32 0.95 -0.75 4.13 4.62 2brqB1 VAL 2275 HB -0.05 -0.06 0.02 -0.04 2.12 1.99 2brqB1 VAL 2275 HG13 -0.05 0.01 -0.25 -0.04 0.97 0.64 2brqB1 VAL 2275 HG23 -0.37 -0.01 -0.24 -0.04 0.95 0.29 2brqB1 GLU 2276 H 0.08 0.58 0.25 -0.55 8.60 8.96 2brqB1 GLU 2276 HA 0.06 0.16 0.98 -0.75 4.29 4.74 2brqB1 GLU 2276 HB2 0.04 -0.02 -0.11 -0.04 2.09 1.95 2brqB1 GLU 2276 HB3 0.03 -0.03 0.12 -0.04 1.99 2.07 2brqB1 GLU 2276 HG2 -0.01 0.03 -0.10 -0.04 2.34 2.22 2brqB1 GLU 2276 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2brqB1 GLY 2277 H 0.02 0.31 0.21 -0.55 8.43 8.42 2brqB1 GLY 2277 HA2 -0.25 0.08 0.37 -0.51 4.01 3.71 2brqB1 GLY 2277 HA3 -0.73 0.13 0.51 -0.51 4.01 3.40 2brqB1 PRO 2278 HA -0.07 0.06 0.36 -0.51 4.44 4.27 2brqB1 PRO 2278 HB2 -0.04 0.03 0.04 -0.04 2.28 2.27 2brqB1 PRO 2278 HB3 -0.10 -0.02 0.12 -0.04 2.02 1.98 2brqB1 PRO 2278 HG2 -0.22 0.10 -0.15 -0.04 2.03 1.71 2brqB1 PRO 2278 HG3 -0.23 -0.02 0.05 -0.04 2.03 1.79 2brqB1 PRO 2278 HD2 -1.65 0.15 0.06 -0.04 3.68 2.20 2brqB1 PRO 2278 HD3 -0.46 0.18 0.21 -0.04 3.65 3.55 2brqB1 SER 2279 H 0.19 0.18 -0.40 -0.55 8.46 7.88 2brqB1 SER 2279 HA 0.08 0.14 0.44 -0.75 4.49 4.40 2brqB1 SER 2279 HB2 0.09 -0.04 0.18 -0.04 3.95 4.14 2brqB1 SER 2279 HB3 0.12 0.14 -0.12 -0.04 3.93 4.03 2brqB1 LYS 2280 H 0.07 0.10 0.13 -0.55 8.42 8.17 2brqB1 LYS 2280 HA 0.07 0.09 0.47 -0.75 4.32 4.20 2brqB1 LYS 2280 HB2 0.04 -0.02 0.03 -0.04 1.87 1.88 2brqB1 LYS 2280 HB3 0.04 0.07 0.04 -0.04 1.79 1.90 2brqB1 LYS 2280 HG2 0.04 0.02 0.03 -0.04 1.46 1.51 2brqB1 LYS 2280 HG3 0.04 -0.03 0.10 -0.04 1.46 1.52 2brqB1 LYS 2280 HD2 0.02 0.00 0.00 -0.04 1.69 1.68 2brqB1 LYS 2280 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 2brqB1 LYS 2280 HE2 0.02 0.01 0.01 -0.04 2.99 2.99 2brqB1 LYS 2280 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 2brqB1 ALA 2281 H 0.06 0.18 0.22 -0.55 8.40 8.31 2brqB1 ALA 2281 HA 0.04 0.35 1.02 -0.75 4.34 5.00 2brqB1 ALA 2281 HB3 0.04 0.00 -0.03 -0.04 1.41 1.38 2brqB1 GLU 2282 H 0.04 0.69 0.33 -0.55 8.60 9.12 2brqB1 GLU 2282 HA 0.01 0.12 0.81 -0.75 4.29 4.47 2brqB1 GLU 2282 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 2brqB1 GLU 2282 HB3 -0.00 0.02 0.02 -0.04 1.99 1.99 2brqB1 GLU 2282 HG2 0.01 -0.01 -0.22 -0.04 2.34 2.08 2brqB1 GLU 2282 HG3 0.00 -0.00 -0.05 -0.04 2.34 2.25 2brqB1 ILE 2283 H -0.02 0.22 0.15 -0.55 8.25 8.05 2brqB1 ILE 2283 HA 0.01 0.30 1.10 -0.75 4.18 4.83 2brqB1 ILE 2283 HB -0.11 -0.03 0.01 -0.04 1.89 1.72 2brqB1 ILE 2283 HG12 0.01 0.04 -0.21 -0.04 1.49 1.29 2brqB1 ILE 2283 HG13 -0.00 -0.11 -0.48 -0.04 1.21 0.57 2brqB1 ILE 2283 HG23 -0.15 0.01 -0.09 -0.04 0.93 0.67 2brqB1 ILE 2283 HD13 -0.04 -0.01 -0.14 -0.04 0.88 0.65 2brqB1 SER 2284 H -0.11 0.72 0.38 -0.55 8.46 8.90 2brqB1 SER 2284 HA -0.21 0.10 0.51 -0.75 4.49 4.14 2brqB1 SER 2284 HB2 -0.03 0.06 0.15 -0.04 3.95 4.08 2brqB1 SER 2284 HB3 -0.05 0.05 0.04 -0.04 3.93 3.93 2brqB1 PHE 2285 H -0.01 0.15 0.18 -0.55 8.34 8.11 2brqB1 PHE 2285 HA -0.06 0.37 0.92 -0.75 4.62 5.10 2brqB1 PHE 2285 HB2 -0.02 -0.06 0.06 -0.04 3.15 3.09 2brqB1 PHE 2285 HB3 -0.03 0.01 -0.02 -0.04 3.06 2.98 2brqB1 PHE 2285 HD2 -0.02 0.07 0.02 -0.04 7.28 7.31 2brqB1 PHE 2285 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 2brqB1 PHE 2285 HZ 0.02 0.06 -0.00 -0.04 7.32 7.36 2brqB1 GLU 2286 H 0.10 0.57 0.16 -0.55 8.60 8.89 2brqB1 GLU 2286 HA 0.04 0.12 0.45 -0.75 4.29 4.14 2brqB1 GLU 2286 HB2 0.00 -0.02 -0.15 -0.04 2.09 1.88 2brqB1 GLU 2286 HB3 -0.00 -0.06 -0.22 -0.04 1.99 1.67 2brqB1 GLU 2286 HG2 0.00 0.04 -0.00 -0.04 2.34 2.33 2brqB1 GLU 2286 HG3 0.01 0.08 0.05 -0.04 2.34 2.44 2brqB1 ASP 2287 H 0.00 0.17 0.07 -0.55 8.40 8.09 2brqB1 ASP 2287 HA -0.03 0.13 0.85 -0.75 4.63 4.82 2brqB1 ASP 2287 HB2 -0.02 -0.03 0.18 -0.04 2.71 2.79 2brqB1 ASP 2287 HB3 -0.04 0.09 0.01 -0.04 2.70 2.72 2brqB1 ARG 2288 H -0.04 0.43 0.23 -0.55 8.46 8.52 2brqB1 ARG 2288 HA -0.03 0.12 0.58 -0.75 4.34 4.25 2brqB1 ARG 2288 HB2 -0.07 0.01 0.06 -0.04 1.90 1.87 2brqB1 ARG 2288 HB3 -0.04 -0.10 0.07 -0.04 1.80 1.69 2brqB1 ARG 2288 HG2 -0.02 0.02 -0.09 -0.04 1.67 1.54 2brqB1 ARG 2288 HG3 -0.03 0.02 -0.04 -0.04 1.67 1.58 2brqB1 ARG 2288 HD2 -0.01 -0.03 -0.08 -0.04 3.22 3.06 2brqB1 ARG 2288 HD3 -0.01 -0.00 -0.02 -0.04 3.22 3.14 2brqB1 LYS 2289 H -0.04 0.16 0.16 -0.55 8.42 8.15 2brqB1 LYS 2289 HA -0.04 0.15 0.41 -0.75 4.32 4.08 2brqB1 LYS 2289 HB2 -0.03 0.02 0.15 -0.04 1.87 1.97 2brqB1 LYS 2289 HB3 -0.03 -0.01 0.06 -0.04 1.79 1.77 2brqB1 LYS 2289 HG2 -0.03 0.02 0.04 -0.04 1.46 1.45 2brqB1 LYS 2289 HG3 -0.03 0.02 0.08 -0.04 1.46 1.49 2brqB1 LYS 2289 HD2 -0.02 0.00 0.02 -0.04 1.69 1.66 2brqB1 LYS 2289 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.60 2brqB1 LYS 2289 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.92 2brqB1 LYS 2289 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 2brqB1 ASP 2290 H -0.07 0.01 -0.21 -0.55 8.40 7.58 2brqB1 ASP 2290 HA -0.10 0.18 0.55 -0.75 4.63 4.50 2brqB1 ASP 2290 HB2 -0.17 0.05 0.10 -0.04 2.71 2.65 2brqB1 ASP 2290 HB3 -0.08 0.02 0.06 -0.04 2.70 2.66 2brqB1 GLY 2291 H -0.11 0.41 -0.49 -0.55 8.43 7.69 2brqB1 GLY 2291 HA2 -0.11 0.08 0.28 -0.51 4.01 3.75 2brqB1 GLY 2291 HA3 -0.16 0.12 0.55 -0.51 4.01 4.01 2brqB1 SER 2292 H -0.22 -0.05 -0.30 -0.55 8.46 7.34 2brqB1 SER 2292 HA -0.20 0.10 0.78 -0.75 4.49 4.41 2brqB1 SER 2292 HB2 -0.11 0.14 -0.07 -0.04 3.95 3.86 2brqB1 SER 2292 HB3 -0.54 0.01 -0.05 -0.04 3.93 3.32 2brqB1 CYS 2293 H -0.01 0.70 0.39 -0.55 8.50 9.04 2brqB1 CYS 2293 HA -0.03 0.14 1.10 -0.75 4.58 5.05 2brqB1 CYS 2293 HB2 -0.04 -0.01 0.13 -0.04 2.97 3.02 2brqB1 CYS 2293 HB3 0.04 -0.02 0.24 -0.04 2.97 3.19 2brqB1 GLY 2294 H 0.00 0.55 0.37 -0.55 8.43 8.81 2brqB1 GLY 2294 HA2 -0.04 0.15 0.72 -0.51 4.01 4.33 2brqB1 GLY 2294 HA3 -0.02 -0.03 0.37 -0.51 4.01 3.81 2brqB1 VAL 2295 H -0.23 0.65 0.42 -0.55 8.24 8.54 2brqB1 VAL 2295 HA -0.17 0.31 0.94 -0.75 4.13 4.46 2brqB1 VAL 2295 HB -1.43 -0.08 0.01 -0.04 2.12 0.58 2brqB1 VAL 2295 HG13 -0.28 0.01 -0.14 -0.04 0.97 0.51 2brqB1 VAL 2295 HG23 -0.18 0.01 -0.25 -0.04 0.95 0.48 2brqB1 ALA 2296 H -0.12 0.55 0.26 -0.55 8.40 8.55 2brqB1 ALA 2296 HA -0.06 0.33 0.70 -0.75 4.34 4.56 2brqB1 ALA 2296 HB3 -0.06 -0.02 -0.03 -0.04 1.41 1.26 2brqB1 TYR 2297 H -0.19 0.61 0.33 -0.55 8.29 8.49 2brqB1 TYR 2297 HA -0.05 0.30 0.77 -0.75 4.56 4.83 2brqB1 TYR 2297 HB2 -0.03 0.05 0.08 -0.04 3.06 3.12 2brqB1 TYR 2297 HB3 -0.00 -0.05 -0.06 -0.04 2.98 2.83 2brqB1 TYR 2297 HD2 0.06 -0.04 -0.29 -0.04 7.15 6.84 2brqB1 TYR 2297 HE2 0.01 0.01 -0.22 -0.04 6.85 6.60 2brqB1 VAL 2298 H 0.07 0.61 0.33 -0.55 8.24 8.70 2brqB1 VAL 2298 HA -0.13 0.23 0.68 -0.75 4.13 4.15 2brqB1 VAL 2298 HB -0.02 -0.07 0.03 -0.04 2.12 2.02 2brqB1 VAL 2298 HG13 -0.04 0.01 -0.24 -0.04 0.97 0.66 2brqB1 VAL 2298 HG23 -0.06 0.00 -0.30 -0.04 0.95 0.54 2brqB1 VAL 2299 H -0.08 0.24 0.08 -0.55 8.24 7.94 2brqB1 VAL 2299 HA -0.01 0.39 0.86 -0.75 4.13 4.61 2brqB1 VAL 2299 HB -0.24 -0.06 -0.10 -0.04 2.12 1.67 2brqB1 VAL 2299 HG13 -0.33 0.00 -0.31 -0.04 0.97 0.29 2brqB1 VAL 2299 HG23 -0.40 0.02 -0.28 -0.04 0.95 0.25 2brqB1 GLN 2300 H 0.06 0.16 0.07 -0.55 8.47 8.21 2brqB1 GLN 2300 HA 0.02 0.11 0.32 -0.75 4.36 4.06 2brqB1 GLN 2300 HB2 0.07 -0.05 0.08 -0.04 2.15 2.21 2brqB1 GLN 2300 HB3 0.04 0.02 0.02 -0.04 2.02 2.06 2brqB1 GLN 2300 HG2 0.04 0.17 0.02 -0.04 2.40 2.59 2brqB1 GLN 2300 HG3 0.03 -0.04 0.03 -0.04 2.39 2.37 2brqB1 GLN 2300 HE21 0.01 0.01 -0.13 -0.04 6.97 6.81 2brqB1 GLN 2300 HE22 0.01 0.05 -0.21 -0.04 7.69 7.51 2brqB1 GLU 2301 H 0.14 0.09 -0.06 -0.55 8.60 8.23 2brqB1 GLU 2301 HA 0.07 0.20 0.79 -0.75 4.29 4.60 2brqB1 GLU 2301 HB2 0.15 -0.02 -0.15 -0.04 2.09 2.04 2brqB1 GLU 2301 HB3 0.08 0.09 0.00 -0.04 1.99 2.12 2brqB1 GLU 2301 HG2 0.08 -0.24 -0.41 -0.04 2.34 1.72 2brqB1 GLU 2301 HG3 0.08 0.06 -0.10 -0.04 2.34 2.34 2brqB1 PRO 2302 HA 0.14 0.14 0.35 -0.51 4.44 4.56 2brqB1 PRO 2302 HB2 0.05 0.01 -0.01 -0.04 2.28 2.29 2brqB1 PRO 2302 HB3 0.06 -0.06 -0.05 -0.04 2.02 1.92 2brqB1 PRO 2302 HG2 0.04 0.02 0.06 -0.04 2.03 2.10 2brqB1 PRO 2302 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 2brqB1 PRO 2302 HD2 0.05 0.08 0.19 -0.04 3.68 3.96 2brqB1 PRO 2302 HD3 0.05 0.17 0.16 -0.04 3.65 3.99 2brqB1 GLY 2303 H 0.12 0.56 0.34 -0.55 8.43 8.90 2brqB1 GLY 2303 HA2 0.02 -0.03 0.37 -0.51 4.01 3.86 2brqB1 GLY 2303 HA3 -0.02 0.18 0.73 -0.51 4.01 4.39 2brqB1 ASP 2304 H -0.07 0.11 0.18 -0.55 8.40 8.07 2brqB1 ASP 2304 HA 0.10 0.28 0.94 -0.75 4.63 5.19 2brqB1 ASP 2304 HB2 -0.04 -0.05 0.10 -0.04 2.71 2.68 2brqB1 ASP 2304 HB3 0.00 0.05 -0.07 -0.04 2.70 2.64 2brqB1 TYR 2305 H 0.19 0.54 0.31 -0.55 8.29 8.78 2brqB1 TYR 2305 HA 0.01 0.26 1.03 -0.75 4.56 5.10 2brqB1 TYR 2305 HB2 0.04 0.04 -0.03 -0.04 3.06 3.08 2brqB1 TYR 2305 HB3 -0.01 -0.04 -0.14 -0.04 2.98 2.75 2brqB1 TYR 2305 HD2 0.03 0.06 -0.41 -0.04 7.15 6.79 2brqB1 TYR 2305 HE2 0.04 0.13 -0.29 -0.04 6.85 6.69 2brqB1 GLU 2306 H 0.07 0.68 0.35 -0.55 8.60 9.15 2brqB1 GLU 2306 HA 0.06 0.37 1.08 -0.75 4.29 5.04 2brqB1 GLU 2306 HB2 0.02 -0.04 0.14 -0.04 2.09 2.17 2brqB1 GLU 2306 HB3 0.03 -0.04 -0.11 -0.04 1.99 1.83 2brqB1 GLU 2306 HG2 -0.00 0.08 -0.14 -0.04 2.34 2.24 2brqB1 GLU 2306 HG3 -0.00 -0.03 -0.19 -0.04 2.34 2.08 2brqB1 VAL 2307 H 0.07 0.87 0.24 -0.55 8.24 8.88 2brqB1 VAL 2307 HA -0.02 0.27 0.98 -0.75 4.13 4.61 2brqB1 VAL 2307 HB -0.04 -0.01 0.14 -0.04 2.12 2.17 2brqB1 VAL 2307 HG13 -0.16 -0.01 -0.18 -0.04 0.97 0.58 2brqB1 VAL 2307 HG23 -0.23 0.03 -0.14 -0.04 0.95 0.56 2brqB1 SER 2308 H 0.09 0.63 0.27 -0.55 8.46 8.90 2brqB1 SER 2308 HA 0.23 0.04 0.66 -0.75 4.49 4.67 2brqB1 SER 2308 HB2 0.09 -0.09 0.08 -0.04 3.95 3.98 2brqB1 SER 2308 HB3 0.09 0.01 -0.20 -0.04 3.93 3.80 2brqB1 VAL 2309 H 0.29 0.21 0.10 -0.55 8.24 8.29 2brqB1 VAL 2309 HA 0.20 0.30 0.81 -0.75 4.13 4.69 2brqB1 VAL 2309 HB 0.35 -0.00 0.07 -0.04 2.12 2.49 2brqB1 VAL 2309 HG13 0.26 -0.00 -0.17 -0.04 0.97 1.02 2brqB1 VAL 2309 HG23 0.31 0.00 -0.25 -0.04 0.95 0.98 2brqB1 LYS 2310 H 0.11 0.76 0.22 -0.55 8.42 8.96 2brqB1 LYS 2310 HA 0.05 0.31 0.94 -0.75 4.32 4.86 2brqB1 LYS 2310 HB2 -0.03 -0.10 -0.11 -0.04 1.87 1.59 2brqB1 LYS 2310 HB3 -0.09 -0.06 -0.40 -0.04 1.79 1.20 2brqB1 LYS 2310 HG2 -0.50 0.04 -0.46 -0.04 1.46 0.50 2brqB1 LYS 2310 HG3 -0.10 -0.00 -0.34 -0.04 1.46 0.98 2brqB1 LYS 2310 HD2 -0.21 0.00 -0.21 -0.04 1.69 1.24 2brqB1 LYS 2310 HD3 -0.14 -0.05 -0.22 -0.04 1.68 1.23 2brqB1 LYS 2310 HE2 -0.32 -0.02 -0.53 -0.04 2.99 2.07 2brqB1 LYS 2310 HE3 -1.17 0.00 -0.21 -0.04 2.99 1.56 2brqB1 PHE 2311 H 0.17 0.90 0.24 -0.55 8.34 9.09 2brqB1 PHE 2311 HA 0.04 0.26 1.01 -0.75 4.62 5.17 2brqB1 PHE 2311 HB2 0.06 0.01 -0.09 -0.04 3.15 3.09 2brqB1 PHE 2311 HB3 0.05 -0.07 0.06 -0.04 3.06 3.05 2brqB1 PHE 2311 HD2 0.04 -0.07 -0.26 -0.04 7.28 6.95 2brqB1 PHE 2311 HE2 0.01 0.09 -0.29 -0.04 7.38 7.16 2brqB1 PHE 2311 HZ 0.01 0.13 -0.80 -0.04 7.32 6.62 2brqB1 ASN 2312 H -0.46 0.69 0.22 -0.55 8.53 8.43 2brqB1 ASN 2312 HA -0.22 -0.04 0.39 -0.75 4.76 4.14 2brqB1 ASN 2312 HB2 -0.09 0.18 -0.12 -0.04 2.88 2.81 2brqB1 ASN 2312 HB3 -0.09 0.03 0.25 -0.04 2.79 2.94 2brqB1 ASN 2312 HD21 -0.11 0.13 0.10 -0.04 7.03 7.11 2brqB1 ASN 2312 HD22 -0.00 0.09 0.01 -0.04 7.74 7.80 2brqB1 GLU 2313 H -0.08 0.08 -0.23 -0.55 8.60 7.83 2brqB1 GLU 2313 HA -0.06 -0.02 0.15 -0.75 4.29 3.61 2brqB1 GLU 2313 HB2 -0.03 0.21 -0.15 -0.04 2.09 2.08 2brqB1 GLU 2313 HB3 -0.03 -0.01 0.11 -0.04 1.99 2.02 2brqB1 GLU 2313 HG2 -0.04 0.00 -0.05 -0.04 2.34 2.21 2brqB1 GLU 2313 HG3 -0.05 -0.12 -0.21 -0.04 2.34 1.91 2brqB1 GLU 2314 H 0.01 0.20 -0.69 -0.55 8.60 7.57 2brqB1 GLU 2314 HA 0.01 0.16 0.90 -0.75 4.29 4.61 2brqB1 GLU 2314 HB2 0.11 0.02 0.05 -0.04 2.09 2.23 2brqB1 GLU 2314 HB3 0.09 0.03 -0.01 -0.04 1.99 2.06 2brqB1 GLU 2314 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.30 2brqB1 GLU 2314 HG3 0.03 0.17 -0.22 -0.04 2.34 2.28 2brqB1 HIS 2315 H 0.10 0.15 0.09 -0.55 8.41 8.20 2brqB1 HIS 2315 HA 0.06 0.07 0.52 -0.75 4.63 4.53 2brqB1 HIS 2315 HB2 0.00 -0.07 0.14 -0.04 3.26 3.29 2brqB1 HIS 2315 HB3 -0.02 0.26 -0.01 -0.04 3.20 3.39 2brqB1 HIS 2315 HD2 -0.00 -0.02 -0.01 -0.04 6.97 6.90 2brqB1 HIS 2315 HE1 0.01 -0.07 -0.15 -0.04 7.75 7.49 2brqB1 ILE 2316 H 0.18 0.49 0.36 -0.55 8.25 8.72 2brqB1 ILE 2316 HA 0.12 0.14 0.47 -0.75 4.18 4.15 2brqB1 ILE 2316 HB 0.11 0.23 0.11 -0.04 1.89 2.30 2brqB1 ILE 2316 HG12 0.25 0.05 0.05 -0.04 1.49 1.79 2brqB1 ILE 2316 HG13 0.18 0.06 -0.44 -0.04 1.21 0.97 2brqB1 ILE 2316 HG23 0.17 -0.02 -0.07 -0.04 0.93 0.97 2brqB1 ILE 2316 HD13 0.27 -0.03 -0.19 -0.04 0.88 0.89 2brqB1 PRO 2317 HA -0.00 -0.02 0.50 -0.51 4.44 4.41 2brqB1 PRO 2317 HB2 0.03 0.01 0.12 -0.04 2.28 2.39 2brqB1 PRO 2317 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 2brqB1 PRO 2317 HG2 0.04 0.12 0.14 -0.04 2.03 2.29 2brqB1 PRO 2317 HG3 0.06 -0.04 0.15 -0.04 2.03 2.16 2brqB1 PRO 2317 HD2 0.06 0.42 0.32 -0.04 3.68 4.44 2brqB1 PRO 2317 HD3 0.08 0.15 0.26 -0.04 3.65 4.11 2brqB1 ASP 2318 H -0.10 0.11 0.18 -0.55 8.40 8.04 2brqB1 ASP 2318 HA -0.24 -0.00 0.29 -0.75 4.63 3.92 2brqB1 ASP 2318 HB2 -0.02 0.18 0.16 -0.04 2.71 2.99 2brqB1 ASP 2318 HB3 -0.25 -0.01 0.19 -0.04 2.70 2.59 2brqB1 SER 2319 H -0.23 0.48 -0.28 -0.55 8.46 7.89 2brqB1 SER 2319 HA -0.77 0.05 0.64 -0.75 4.49 3.65 2brqB1 SER 2319 HB2 0.14 -0.01 0.04 -0.04 3.95 4.08 2brqB1 SER 2319 HB3 0.12 0.19 0.12 -0.04 3.93 4.32 2brqB1 PRO 2320 HA -0.09 0.04 0.43 -0.51 4.44 4.32 2brqB1 PRO 2320 HB2 -0.04 0.04 -0.21 -0.04 2.28 2.03 2brqB1 PRO 2320 HB3 0.03 -0.06 -0.13 -0.04 2.02 1.82 2brqB1 PRO 2320 HG2 -0.15 0.02 -0.00 -0.04 2.03 1.86 2brqB1 PRO 2320 HG3 -0.15 -0.01 -0.01 -0.04 2.03 1.82 2brqB1 PRO 2320 HD2 -0.34 0.08 0.17 -0.04 3.68 3.55 2brqB1 PRO 2320 HD3 -0.85 0.07 0.24 -0.04 3.65 3.07 2brqB1 PHE 2321 H 0.16 0.66 0.32 -0.55 8.34 8.93 2brqB1 PHE 2321 HA -0.05 0.15 0.86 -0.75 4.62 4.83 2brqB1 PHE 2321 HB2 -0.13 -0.09 0.22 -0.04 3.15 3.11 2brqB1 PHE 2321 HB3 -0.09 0.16 0.08 -0.04 3.06 3.17 2brqB1 PHE 2321 HD2 -0.08 0.11 0.07 -0.04 7.28 7.33 2brqB1 PHE 2321 HE2 -0.03 -0.07 -0.07 -0.04 7.38 7.18 2brqB1 PHE 2321 HZ -0.02 0.06 -0.08 -0.04 7.32 7.24 2brqB1 VAL 2322 H 0.03 0.19 0.16 -0.55 8.24 8.07 2brqB1 VAL 2322 HA 0.05 0.20 0.85 -0.75 4.13 4.47 2brqB1 VAL 2322 HB 0.02 -0.00 0.16 -0.04 2.12 2.25 2brqB1 VAL 2322 HG13 0.02 -0.02 -0.14 -0.04 0.97 0.79 2brqB1 VAL 2322 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 2brqB1 VAL 2323 H 0.11 0.68 0.27 -0.55 8.24 8.74 2brqB1 VAL 2323 HA 0.08 0.34 0.75 -0.75 4.13 4.54 2brqB1 VAL 2323 HB 0.15 -0.11 -0.05 -0.04 2.12 2.07 2brqB1 VAL 2323 HG13 0.12 0.03 -0.50 -0.04 0.97 0.58 2brqB1 VAL 2323 HG23 0.06 0.07 -0.34 -0.04 0.95 0.71 2brqB1 PRO 2324 HA 0.10 0.05 0.67 -0.51 4.44 4.75 2brqB1 PRO 2324 HB2 0.05 -0.00 -0.02 -0.04 2.28 2.26 2brqB1 PRO 2324 HB3 0.04 -0.02 0.07 -0.04 2.02 2.07 2brqB1 PRO 2324 HG2 0.04 -0.00 0.25 -0.04 2.03 2.28 2brqB1 PRO 2324 HG3 0.04 0.01 0.13 -0.04 2.03 2.16 2brqB1 PRO 2324 HD2 0.06 0.35 0.26 -0.04 3.68 4.31 2brqB1 PRO 2324 HD3 0.05 0.16 0.09 -0.04 3.65 3.92 2brqB1 VAL 2325 H 0.14 0.49 0.28 -0.55 8.24 8.60 2brqB1 VAL 2325 HA 0.07 0.24 0.92 -0.75 4.13 4.61 2brqB1 VAL 2325 HB 0.28 0.07 0.10 -0.04 2.12 2.53 2brqB1 VAL 2325 HG13 0.02 -0.03 -0.44 -0.04 0.97 0.47 2brqB1 VAL 2325 HG23 0.05 0.00 -0.31 -0.04 0.95 0.65 2brqB1 ALA 2326 H 0.03 0.59 0.32 -0.55 8.40 8.80 2brqB1 ALA 2326 HA 0.04 0.04 0.83 -0.75 4.34 4.50 2brqB1 ALA 2326 HB3 0.02 0.03 0.10 -0.04 1.41 1.52 2brqB1 SER 2327 H 0.03 0.08 0.20 -0.55 8.46 8.21 2brqB1 SER 2327 HA 0.02 0.07 0.74 -0.75 4.49 4.57 2brqB1 SER 2327 HB2 0.02 0.13 0.09 -0.04 3.95 4.15 2brqB1 SER 2327 HB3 0.02 -0.07 0.15 -0.04 3.93 4.00 2brqB1 PRO 2328 HA 0.00 0.05 0.44 -0.51 4.44 4.42 2brqB1 PRO 2328 HB2 -0.00 -0.05 0.05 -0.04 2.28 2.24 2brqB1 PRO 2328 HB3 -0.00 -0.03 0.04 -0.04 2.02 1.98 2brqB1 PRO 2328 HG2 -0.00 0.00 0.05 -0.04 2.03 2.03 2brqB1 PRO 2328 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 2brqB1 PRO 2328 HD2 0.01 0.02 0.15 -0.04 3.68 3.81 2brqB1 PRO 2328 HD3 0.01 0.05 0.21 -0.04 3.65 3.87