============================================================================= 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 36.280 28.755 27.736 -99.200 -91.000 PHE 24 1.000 18.131 33.810 32.684 -99.200 -91.000 TRP 27 1.040 26.990 36.237 22.509 -99.200 -91.000 TRP6 27 1.020 29.203 35.649 23.068 -99.200 -91.000 PHE 50 1.000 16.017 28.899 24.510 -99.200 -91.000 TYR 62 0.840 13.328 32.953 37.065 -99.200 -91.000 TYR 70 0.840 11.961 30.521 43.931 -99.200 -91.000 PHE 76 1.000 26.995 25.584 24.652 -99.200 -91.000 HIS 80 0.900 26.221 24.759 37.229 -99.200 -91.000 PHE 86 1.000 24.010 33.430 36.959 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w0pA1 GLY 2236 HA2 0.09 -0.07 0.19 -0.51 4.01 3.71 2w0pA1 GLY 2236 HA3 0.09 -0.06 0.20 -0.51 4.01 3.73 2w0pA1 GLY 2237 H 0.20 0.02 0.08 -0.55 8.43 8.18 2w0pA1 GLY 2237 HA2 0.08 0.01 0.35 -0.51 4.01 3.95 2w0pA1 GLY 2237 HA3 0.21 0.43 0.79 -0.51 4.01 4.92 2w0pA1 ALA 2238 H 0.24 0.20 -0.10 -0.55 8.40 8.20 2w0pA1 ALA 2238 HA 0.14 0.02 0.19 -0.75 4.34 3.92 2w0pA1 ALA 2238 HB3 0.17 0.09 -0.04 -0.04 1.41 1.58 2w0pA1 HIS 2239 H 0.33 0.01 -0.22 -0.55 8.41 7.99 2w0pA1 HIS 2239 HA 0.05 0.11 0.39 -0.75 4.63 4.42 2w0pA1 HIS 2239 HB2 0.04 0.02 0.11 -0.04 3.26 3.39 2w0pA1 HIS 2239 HB3 0.04 -0.03 0.08 -0.04 3.20 3.25 2w0pA1 HIS 2239 HD2 0.04 -0.17 -0.09 -0.04 6.97 6.70 2w0pA1 HIS 2239 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 2w0pA1 LYS 2240 H -0.28 0.46 -0.34 -0.55 8.42 7.71 2w0pA1 LYS 2240 HA -0.18 0.09 0.63 -0.75 4.32 4.11 2w0pA1 LYS 2240 HB2 -0.29 0.20 -0.03 -0.04 1.87 1.70 2w0pA1 LYS 2240 HB3 -0.19 -0.12 -0.10 -0.04 1.79 1.35 2w0pA1 LYS 2240 HG2 -0.33 -0.03 -0.04 -0.04 1.46 1.02 2w0pA1 LYS 2240 HG3 -1.09 -0.13 -0.08 -0.04 1.46 0.12 2w0pA1 LYS 2240 HD2 -0.16 0.11 -0.01 -0.04 1.69 1.60 2w0pA1 LYS 2240 HD3 -0.09 -0.00 0.03 -0.04 1.68 1.58 2w0pA1 LYS 2240 HE2 0.06 -0.06 -0.00 -0.04 2.99 2.94 2w0pA1 LYS 2240 HE3 0.12 -0.10 0.00 -0.04 2.99 2.97 2w0pA1 VAL 2241 H -0.07 0.39 -0.17 -0.55 8.24 7.84 2w0pA1 VAL 2241 HA -0.10 0.15 0.61 -0.75 4.13 4.03 2w0pA1 VAL 2241 HB 0.00 0.10 0.08 -0.04 2.12 2.26 2w0pA1 VAL 2241 HG13 0.02 -0.03 -0.20 -0.04 0.97 0.72 2w0pA1 VAL 2241 HG23 -0.49 -0.01 -0.10 -0.04 0.95 0.30 2w0pA1 ARG 2242 H 0.31 0.40 0.38 -0.55 8.46 8.99 2w0pA1 ARG 2242 HA 0.17 0.24 0.84 -0.75 4.34 4.83 2w0pA1 ARG 2242 HB2 0.26 -0.11 0.08 -0.04 1.90 2.09 2w0pA1 ARG 2242 HB3 0.12 0.02 0.04 -0.04 1.80 1.94 2w0pA1 ARG 2242 HG2 0.31 0.09 -0.44 -0.04 1.67 1.58 2w0pA1 ARG 2242 HG3 0.04 -0.07 -0.05 -0.04 1.67 1.55 2w0pA1 ARG 2242 HD2 0.07 -0.07 0.03 -0.04 3.22 3.21 2w0pA1 ARG 2242 HD3 0.12 0.18 0.11 -0.04 3.22 3.58 2w0pA1 ALA 2243 H 0.18 0.35 0.22 -0.55 8.40 8.60 2w0pA1 ALA 2243 HA 0.19 0.26 1.04 -0.75 4.34 5.07 2w0pA1 ALA 2243 HB3 0.17 -0.00 -0.02 -0.04 1.41 1.52 2w0pA1 GLY 2244 H 0.14 0.58 0.40 -0.55 8.43 9.00 2w0pA1 GLY 2244 HA2 -0.06 0.11 0.36 -0.51 4.01 3.91 2w0pA1 GLY 2244 HA3 0.03 0.05 0.45 -0.51 4.01 4.02 2w0pA1 GLY 2245 H -0.01 0.23 0.17 -0.55 8.43 8.27 2w0pA1 GLY 2245 HA2 0.03 0.07 0.42 -0.51 4.01 4.02 2w0pA1 GLY 2245 HA3 0.10 0.12 0.89 -0.51 4.01 4.60 2w0pA1 PRO 2246 HA 0.00 0.04 0.40 -0.51 4.44 4.38 2w0pA1 PRO 2246 HB2 -0.01 0.07 0.15 -0.04 2.28 2.46 2w0pA1 PRO 2246 HB3 -0.00 0.02 0.19 -0.04 2.02 2.19 2w0pA1 PRO 2246 HG2 -0.00 0.04 0.21 -0.04 2.03 2.24 2w0pA1 PRO 2246 HG3 -0.00 0.03 0.15 -0.04 2.03 2.17 2w0pA1 PRO 2246 HD2 0.04 0.24 0.30 -0.04 3.68 4.21 2w0pA1 PRO 2246 HD3 0.02 0.08 0.26 -0.04 3.65 3.96 2w0pA1 GLY 2247 H 0.09 0.69 -0.14 -0.55 8.43 8.52 2w0pA1 GLY 2247 HA2 0.02 0.12 0.21 -0.51 4.01 3.85 2w0pA1 GLY 2247 HA3 0.18 -0.01 -0.19 -0.51 4.01 3.48 2w0pA1 LEU 2248 H -0.07 0.39 -0.45 -0.55 8.37 7.69 2w0pA1 LEU 2248 HA -0.27 0.17 0.70 -0.75 4.35 4.19 2w0pA1 LEU 2248 HB2 -0.38 0.03 -0.01 -0.04 1.64 1.23 2w0pA1 LEU 2248 HB3 -0.85 0.02 0.07 -0.04 1.64 0.84 2w0pA1 LEU 2248 HG -1.05 -0.10 -0.31 -0.04 1.64 0.14 2w0pA1 LEU 2248 HD13 -1.14 -0.02 -0.21 -0.04 0.93 -0.47 2w0pA1 LEU 2248 HD23 -1.40 0.03 -0.19 -0.04 0.89 -0.71 2w0pA1 GLU 2249 H -0.01 0.39 -0.15 -0.55 8.60 8.28 2w0pA1 GLU 2249 HA 0.02 0.16 0.85 -0.75 4.29 4.57 2w0pA1 GLU 2249 HB2 0.00 0.07 0.22 -0.04 2.09 2.35 2w0pA1 GLU 2249 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 2w0pA1 GLU 2249 HG2 0.01 0.02 -0.05 -0.04 2.34 2.28 2w0pA1 GLU 2249 HG3 -0.03 -0.04 -0.32 -0.04 2.34 1.91 2w0pA1 ARG 2250 H 0.02 0.57 0.34 -0.55 8.46 8.84 2w0pA1 ARG 2250 HA 0.05 0.18 0.58 -0.75 4.34 4.40 2w0pA1 ARG 2250 HB2 0.03 0.03 0.15 -0.04 1.90 2.07 2w0pA1 ARG 2250 HB3 0.03 0.07 -0.08 -0.04 1.80 1.78 2w0pA1 ARG 2250 HG2 0.01 -0.03 0.09 -0.04 1.67 1.70 2w0pA1 ARG 2250 HG3 0.01 -0.02 -0.13 -0.04 1.67 1.49 2w0pA1 ARG 2250 HD2 0.02 -0.00 -0.12 -0.04 3.22 3.07 2w0pA1 ARG 2250 HD3 0.01 -0.05 -0.03 -0.04 3.22 3.11 2w0pA1 ALA 2251 H 0.04 0.65 0.37 -0.55 8.40 8.91 2w0pA1 ALA 2251 HA -0.03 0.13 0.80 -0.75 4.34 4.49 2w0pA1 ALA 2251 HB3 -0.04 0.02 -0.11 -0.04 1.41 1.24 2w0pA1 GLU 2252 H -0.05 0.30 0.15 -0.55 8.60 8.45 2w0pA1 GLU 2252 HA 0.01 0.14 0.75 -0.75 4.29 4.43 2w0pA1 GLU 2252 HB2 -0.01 -0.01 -0.14 -0.04 2.09 1.89 2w0pA1 GLU 2252 HB3 -0.02 -0.03 0.01 -0.04 1.99 1.90 2w0pA1 GLU 2252 HG2 -0.00 0.16 -0.22 -0.04 2.34 2.23 2w0pA1 GLU 2252 HG3 0.00 0.15 -0.34 -0.04 2.34 2.11 2w0pA1 ALA 2253 H 0.01 0.64 0.07 -0.55 8.40 8.57 2w0pA1 ALA 2253 HA -0.01 0.10 0.36 -0.75 4.34 4.03 2w0pA1 ALA 2253 HB3 0.03 0.03 -0.12 -0.04 1.41 1.31 2w0pA1 GLY 2254 H -0.02 0.49 0.27 -0.55 8.43 8.62 2w0pA1 GLY 2254 HA2 -0.01 -0.07 0.27 -0.51 4.01 3.69 2w0pA1 GLY 2254 HA3 -0.01 0.07 0.41 -0.51 4.01 3.97 2w0pA1 VAL 2255 H -0.05 0.49 -0.46 -0.55 8.24 7.67 2w0pA1 VAL 2255 HA -0.04 0.19 0.95 -0.75 4.13 4.47 2w0pA1 VAL 2255 HB -0.05 -0.04 0.04 -0.04 2.12 2.03 2w0pA1 VAL 2255 HG13 -0.05 0.02 -0.08 -0.04 0.97 0.83 2w0pA1 VAL 2255 HG23 -0.02 0.02 -0.16 -0.04 0.95 0.75 2w0pA1 PRO 2256 HA -0.15 0.16 0.46 -0.51 4.44 4.40 2w0pA1 PRO 2256 HB2 -0.08 -0.02 0.06 -0.04 2.28 2.20 2w0pA1 PRO 2256 HB3 -0.08 -0.01 -0.02 -0.04 2.02 1.86 2w0pA1 PRO 2256 HG2 -0.05 0.01 0.04 -0.04 2.03 2.00 2w0pA1 PRO 2256 HG3 -0.05 0.03 -0.00 -0.04 2.03 1.96 2w0pA1 PRO 2256 HD2 -0.05 0.07 0.20 -0.04 3.68 3.85 2w0pA1 PRO 2256 HD3 -0.05 0.25 0.14 -0.04 3.65 3.95 2w0pA1 ALA 2257 H -0.43 0.71 0.45 -0.55 8.40 8.58 2w0pA1 ALA 2257 HA -0.20 0.09 0.82 -0.75 4.34 4.29 2w0pA1 ALA 2257 HB3 -0.89 -0.00 0.12 -0.04 1.41 0.59 2w0pA1 GLU 2258 H -0.06 0.17 0.20 -0.55 8.60 8.36 2w0pA1 GLU 2258 HA -0.09 0.34 0.93 -0.75 4.29 4.72 2w0pA1 GLU 2258 HB2 -0.04 -0.05 0.10 -0.04 2.09 2.06 2w0pA1 GLU 2258 HB3 -0.07 0.06 0.05 -0.04 1.99 1.98 2w0pA1 GLU 2258 HG2 -0.10 -0.00 -0.33 -0.04 2.34 1.86 2w0pA1 GLU 2258 HG3 -0.09 0.12 -0.27 -0.04 2.34 2.06 2w0pA1 PHE 2259 H -0.29 0.62 0.35 -0.55 8.34 8.47 2w0pA1 PHE 2259 HA -0.03 0.06 0.53 -0.75 4.62 4.43 2w0pA1 PHE 2259 HB2 -0.05 0.10 -0.15 -0.04 3.15 3.00 2w0pA1 PHE 2259 HB3 -0.04 -0.11 -0.31 -0.04 3.06 2.56 2w0pA1 PHE 2259 HD2 0.05 0.03 -0.42 -0.04 7.28 6.90 2w0pA1 PHE 2259 HE2 0.16 0.01 -0.25 -0.04 7.38 7.26 2w0pA1 PHE 2259 HZ 0.08 -0.00 -0.20 -0.04 7.32 7.15 2w0pA1 SER 2260 H 0.22 0.74 0.43 -0.55 8.46 9.29 2w0pA1 SER 2260 HA -0.03 0.26 1.16 -0.75 4.49 5.13 2w0pA1 SER 2260 HB2 0.08 0.05 0.12 -0.04 3.95 4.15 2w0pA1 SER 2260 HB3 0.08 -0.01 -0.05 -0.04 3.93 3.91 2w0pA1 ILE 2261 H 0.07 0.59 0.44 -0.55 8.25 8.81 2w0pA1 ILE 2261 HA 0.22 0.30 1.07 -0.75 4.18 5.02 2w0pA1 ILE 2261 HB 0.17 -0.07 0.07 -0.04 1.89 2.02 2w0pA1 ILE 2261 HG12 0.35 0.05 -0.13 -0.04 1.49 1.72 2w0pA1 ILE 2261 HG13 0.29 -0.08 -0.45 -0.04 1.21 0.93 2w0pA1 ILE 2261 HG23 0.16 -0.00 -0.21 -0.04 0.93 0.83 2w0pA1 ILE 2261 HD13 0.32 -0.00 -0.17 -0.04 0.88 0.99 2w0pA1 TRP 2262 H 0.30 0.87 0.36 -0.55 7.97 8.95 2w0pA1 TRP 2262 HA 0.00 0.17 1.11 -0.75 4.62 5.14 2w0pA1 TRP 2262 HB2 0.00 0.01 0.05 -0.04 3.23 3.25 2w0pA1 TRP 2262 HB3 0.00 0.00 0.23 -0.04 3.23 3.42 2w0pA1 TRP 2262 HD1 -0.01 0.32 0.17 -0.04 7.22 7.66 2w0pA1 TRP 2262 HE1 -0.02 0.02 0.07 -0.04 10.20 10.23 2w0pA1 TRP 2262 HE3 -0.04 -0.05 0.15 -0.04 7.59 7.62 2w0pA1 TRP 2262 HZ2 -0.03 0.04 0.00 -0.04 7.44 7.41 2w0pA1 TRP 2262 HZ3 -0.07 0.36 0.09 -0.04 7.13 7.48 2w0pA1 TRP 2262 HH2 -0.05 0.06 0.03 -0.04 7.19 7.19 2w0pA1 THR 2263 H -0.34 0.21 0.06 -0.55 8.28 7.67 2w0pA1 THR 2263 HA -0.60 0.29 0.99 -0.75 4.39 4.31 2w0pA1 THR 2263 HB -0.69 0.06 0.05 -0.04 4.32 3.69 2w0pA1 THR 2263 HG23 -0.07 0.00 -0.20 -0.04 1.22 0.92 2w0pA1 ARG 2264 H -1.70 0.14 -0.07 -0.55 8.46 6.27 2w0pA1 ARG 2264 HA -0.39 0.07 0.32 -0.75 4.34 3.58 2w0pA1 ARG 2264 HB2 -0.41 0.07 0.19 -0.04 1.90 1.71 2w0pA1 ARG 2264 HB3 -0.41 0.01 0.12 -0.04 1.80 1.48 2w0pA1 ARG 2264 HG2 0.02 0.02 -0.07 -0.04 1.67 1.60 2w0pA1 ARG 2264 HG3 -0.10 -0.01 0.08 -0.04 1.67 1.60 2w0pA1 ARG 2264 HD2 0.06 -0.07 0.08 -0.04 3.22 3.25 2w0pA1 ARG 2264 HD3 0.23 0.03 0.04 -0.04 3.22 3.48 2w0pA1 GLU 2265 H -1.55 0.12 -0.17 -0.55 8.60 6.46 2w0pA1 GLU 2265 HA -0.16 0.10 0.56 -0.75 4.29 4.05 2w0pA1 GLU 2265 HB2 -0.16 0.15 0.04 -0.04 2.09 2.08 2w0pA1 GLU 2265 HB3 -0.00 0.00 0.14 -0.04 1.99 2.08 2w0pA1 GLU 2265 HG2 0.80 -0.06 0.02 -0.04 2.34 3.05 2w0pA1 GLU 2265 HG3 0.51 0.03 0.03 -0.04 2.34 2.88 2w0pA1 ALA 2266 H -0.47 0.53 -0.51 -0.55 8.40 7.40 2w0pA1 ALA 2266 HA -0.22 0.09 0.47 -0.75 4.34 3.93 2w0pA1 ALA 2266 HB3 -0.73 -0.00 -0.08 -0.04 1.41 0.56 2w0pA1 GLY 2267 H -0.14 0.15 -0.09 -0.55 8.43 7.80 2w0pA1 GLY 2267 HA2 -0.01 -0.03 0.25 -0.51 4.01 3.71 2w0pA1 GLY 2267 HA3 0.03 0.08 0.39 -0.51 4.01 4.00 2w0pA1 ALA 2268 H 0.06 0.06 0.15 -0.55 8.40 8.12 2w0pA1 ALA 2268 HA 0.06 -0.01 0.38 -0.75 4.34 4.02 2w0pA1 ALA 2268 HB3 0.02 -0.01 0.10 -0.04 1.41 1.48 2w0pA1 GLY 2269 H 0.03 0.15 0.21 -0.55 8.43 8.26 2w0pA1 GLY 2269 HA2 -0.22 -0.01 0.15 -0.51 4.01 3.42 2w0pA1 GLY 2269 HA3 -0.64 0.24 0.72 -0.51 4.01 3.81 2w0pA1 GLY 2270 H -0.46 0.14 0.19 -0.55 8.43 7.76 2w0pA1 GLY 2270 HA2 -0.16 0.15 0.85 -0.51 4.01 4.33 2w0pA1 GLY 2270 HA3 -0.20 0.03 0.31 -0.51 4.01 3.64 2w0pA1 LEU 2271 H -0.09 0.19 0.17 -0.55 8.37 8.09 2w0pA1 LEU 2271 HA 0.05 0.30 0.98 -0.75 4.35 4.92 2w0pA1 LEU 2271 HB2 0.15 -0.00 0.01 -0.04 1.64 1.75 2w0pA1 LEU 2271 HB3 -0.07 -0.03 0.04 -0.04 1.64 1.54 2w0pA1 LEU 2271 HG 0.12 0.02 -0.19 -0.04 1.64 1.55 2w0pA1 LEU 2271 HD13 0.26 0.05 -0.10 -0.04 0.93 1.11 2w0pA1 LEU 2271 HD23 0.24 -0.01 -0.12 -0.04 0.89 0.95 2w0pA1 ALA 2272 H 0.02 0.65 0.27 -0.55 8.40 8.79 2w0pA1 ALA 2272 HA -0.05 0.17 0.83 -0.75 4.34 4.54 2w0pA1 ALA 2272 HB3 -0.05 -0.00 -0.11 -0.04 1.41 1.21 2w0pA1 ILE 2273 H 0.01 0.27 0.13 -0.55 8.25 8.10 2w0pA1 ILE 2273 HA 0.12 0.38 0.90 -0.75 4.18 4.83 2w0pA1 ILE 2273 HB 0.08 -0.04 0.02 -0.04 1.89 1.91 2w0pA1 ILE 2273 HG12 0.28 0.05 -0.12 -0.04 1.49 1.65 2w0pA1 ILE 2273 HG13 0.13 -0.09 -0.59 -0.04 1.21 0.61 2w0pA1 ILE 2273 HG23 0.22 0.01 -0.15 -0.04 0.93 0.96 2w0pA1 ILE 2273 HD13 0.16 -0.00 -0.17 -0.04 0.88 0.83 2w0pA1 ALA 2274 H 0.08 0.53 0.31 -0.55 8.40 8.78 2w0pA1 ALA 2274 HA 0.03 0.16 0.76 -0.75 4.34 4.54 2w0pA1 ALA 2274 HB3 0.04 -0.00 -0.07 -0.04 1.41 1.33 2w0pA1 VAL 2275 H 0.02 0.26 0.16 -0.55 8.24 8.12 2w0pA1 VAL 2275 HA -0.04 0.41 1.01 -0.75 4.13 4.75 2w0pA1 VAL 2275 HB -0.05 -0.08 0.04 -0.04 2.12 2.00 2w0pA1 VAL 2275 HG13 -0.13 0.00 -0.22 -0.04 0.97 0.58 2w0pA1 VAL 2275 HG23 -0.35 -0.01 -0.24 -0.04 0.95 0.31 2w0pA1 GLU 2276 H 0.07 0.59 0.31 -0.55 8.60 9.03 2w0pA1 GLU 2276 HA 0.06 0.14 0.91 -0.75 4.29 4.64 2w0pA1 GLU 2276 HB2 0.03 -0.02 -0.15 -0.04 2.09 1.91 2w0pA1 GLU 2276 HB3 0.03 -0.02 0.09 -0.04 1.99 2.05 2w0pA1 GLU 2276 HG2 -0.01 0.00 -0.12 -0.04 2.34 2.18 2w0pA1 GLU 2276 HG3 0.01 0.02 0.09 -0.04 2.34 2.42 2w0pA1 GLY 2277 H 0.01 0.35 0.21 -0.55 8.43 8.46 2w0pA1 GLY 2277 HA2 -0.24 0.06 0.25 -0.51 4.01 3.57 2w0pA1 GLY 2277 HA3 -0.79 0.14 0.63 -0.51 4.01 3.48 2w0pA1 PRO 2278 HA -0.07 0.08 0.40 -0.51 4.44 4.34 2w0pA1 PRO 2278 HB2 -0.03 0.02 0.04 -0.04 2.28 2.27 2w0pA1 PRO 2278 HB3 -0.09 -0.01 0.11 -0.04 2.02 1.98 2w0pA1 PRO 2278 HG2 -0.17 0.15 -0.17 -0.04 2.03 1.81 2w0pA1 PRO 2278 HG3 -0.19 -0.01 0.05 -0.04 2.03 1.83 2w0pA1 PRO 2278 HD2 -1.72 0.14 0.02 -0.04 3.68 2.09 2w0pA1 PRO 2278 HD3 -0.48 0.18 0.17 -0.04 3.65 3.49 2w0pA1 SER 2279 H 0.21 0.20 -0.37 -0.55 8.46 7.96 2w0pA1 SER 2279 HA 0.08 0.15 0.52 -0.75 4.49 4.48 2w0pA1 SER 2279 HB2 0.10 -0.03 0.15 -0.04 3.95 4.12 2w0pA1 SER 2279 HB3 0.12 0.14 -0.13 -0.04 3.93 4.02 2w0pA1 LYS 2280 H 0.08 0.10 0.12 -0.55 8.42 8.16 2w0pA1 LYS 2280 HA 0.08 0.07 0.44 -0.75 4.32 4.15 2w0pA1 LYS 2280 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 2w0pA1 LYS 2280 HB3 0.05 -0.04 0.10 -0.04 1.79 1.86 2w0pA1 LYS 2280 HG2 0.04 0.10 -0.22 -0.04 1.46 1.35 2w0pA1 LYS 2280 HG3 0.04 0.01 0.06 -0.04 1.46 1.53 2w0pA1 LYS 2280 HD2 0.03 -0.03 0.02 -0.04 1.69 1.67 2w0pA1 LYS 2280 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.61 2w0pA1 LYS 2280 HE2 0.03 0.02 0.01 -0.04 2.99 3.00 2w0pA1 LYS 2280 HE3 0.03 0.01 0.03 -0.04 2.99 3.02 2w0pA1 ALA 2281 H 0.08 0.15 0.20 -0.55 8.40 8.28 2w0pA1 ALA 2281 HA 0.07 0.29 0.84 -0.75 4.34 4.79 2w0pA1 ALA 2281 HB3 0.06 -0.00 -0.05 -0.04 1.41 1.38 2w0pA1 GLU 2282 H 0.07 0.55 0.29 -0.55 8.60 8.96 2w0pA1 GLU 2282 HA 0.05 0.14 0.85 -0.75 4.29 4.58 2w0pA1 GLU 2282 HB2 0.04 -0.06 0.18 -0.04 2.09 2.21 2w0pA1 GLU 2282 HB3 0.03 0.02 -0.05 -0.04 1.99 1.96 2w0pA1 GLU 2282 HG2 0.03 0.04 -0.04 -0.04 2.34 2.33 2w0pA1 GLU 2282 HG3 0.02 -0.01 -0.02 -0.04 2.34 2.29 2w0pA1 ILE 2283 H 0.06 0.22 0.09 -0.55 8.25 8.07 2w0pA1 ILE 2283 HA 0.12 0.27 0.93 -0.75 4.18 4.75 2w0pA1 ILE 2283 HB 0.06 -0.02 0.09 -0.04 1.89 1.98 2w0pA1 ILE 2283 HG12 0.12 0.03 -0.20 -0.04 1.49 1.40 2w0pA1 ILE 2283 HG13 0.08 -0.09 -0.39 -0.04 1.21 0.77 2w0pA1 ILE 2283 HG23 0.11 0.00 -0.18 -0.04 0.93 0.82 2w0pA1 ILE 2283 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.74 2w0pA1 SER 2284 H 0.06 0.72 0.38 -0.55 8.46 9.07 2w0pA1 SER 2284 HA 0.08 0.19 0.85 -0.75 4.49 4.86 2w0pA1 SER 2284 HB2 0.02 -0.01 0.08 -0.04 3.95 4.00 2w0pA1 SER 2284 HB3 0.03 0.02 -0.03 -0.04 3.93 3.90 2w0pA1 PHE 2285 H 0.13 0.27 0.19 -0.55 8.34 8.39 2w0pA1 PHE 2285 HA -0.06 0.34 1.00 -0.75 4.62 5.15 2w0pA1 PHE 2285 HB2 -0.02 0.02 -0.21 -0.04 3.15 2.90 2w0pA1 PHE 2285 HB3 -0.01 -0.03 0.05 -0.04 3.06 3.03 2w0pA1 PHE 2285 HD2 -0.02 -0.01 -0.16 -0.04 7.28 7.06 2w0pA1 PHE 2285 HE2 0.01 -0.02 -0.11 -0.04 7.38 7.22 2w0pA1 PHE 2285 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 2w0pA1 GLU 2286 H -0.66 0.82 0.34 -0.55 8.60 8.55 2w0pA1 GLU 2286 HA -0.21 0.16 0.83 -0.75 4.29 4.33 2w0pA1 GLU 2286 HB2 -0.15 0.04 -0.07 -0.04 2.09 1.87 2w0pA1 GLU 2286 HB3 -0.21 -0.09 0.11 -0.04 1.99 1.76 2w0pA1 GLU 2286 HG2 -0.12 0.06 -0.20 -0.04 2.34 2.03 2w0pA1 GLU 2286 HG3 -0.08 0.04 0.04 -0.04 2.34 2.30 2w0pA1 ASP 2287 H -0.14 0.22 0.07 -0.55 8.40 8.00 2w0pA1 ASP 2287 HA -0.21 0.09 0.75 -0.75 4.63 4.51 2w0pA1 ASP 2287 HB2 0.34 0.00 0.08 -0.04 2.71 3.09 2w0pA1 ASP 2287 HB3 0.07 -0.01 0.21 -0.04 2.70 2.94 2w0pA1 ARG 2288 H -0.11 0.47 0.36 -0.55 8.46 8.63 2w0pA1 ARG 2288 HA -0.05 0.15 0.65 -0.75 4.34 4.34 2w0pA1 ARG 2288 HB2 -0.04 0.11 0.14 -0.04 1.90 2.07 2w0pA1 ARG 2288 HB3 -0.03 -0.09 0.11 -0.04 1.80 1.75 2w0pA1 ARG 2288 HG2 -0.06 0.01 -0.03 -0.04 1.67 1.54 2w0pA1 ARG 2288 HG3 -0.12 -0.02 -0.19 -0.04 1.67 1.31 2w0pA1 ARG 2288 HD2 -0.08 0.04 -0.19 -0.04 3.22 2.95 2w0pA1 ARG 2288 HD3 -0.04 -0.02 -0.07 -0.04 3.22 3.05 2w0pA1 LYS 2289 H -0.01 0.16 0.17 -0.55 8.42 8.18 2w0pA1 LYS 2289 HA 0.00 0.19 0.54 -0.75 4.32 4.30 2w0pA1 LYS 2289 HB2 -0.00 -0.01 0.14 -0.04 1.87 1.96 2w0pA1 LYS 2289 HB3 0.00 0.03 0.19 -0.04 1.79 1.97 2w0pA1 LYS 2289 HG2 0.00 0.05 -0.04 -0.04 1.46 1.43 2w0pA1 LYS 2289 HG3 -0.00 -0.00 0.05 -0.04 1.46 1.46 2w0pA1 LYS 2289 HD2 0.00 -0.01 0.04 -0.04 1.69 1.69 2w0pA1 LYS 2289 HD3 0.00 0.01 0.03 -0.04 1.68 1.68 2w0pA1 LYS 2289 HE2 0.00 -0.00 0.02 -0.04 2.99 2.97 2w0pA1 LYS 2289 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 2w0pA1 ASP 2290 H 0.00 0.02 -0.62 -0.55 8.40 7.26 2w0pA1 ASP 2290 HA 0.02 0.25 0.55 -0.75 4.63 4.70 2w0pA1 ASP 2290 HB2 0.02 0.06 0.12 -0.04 2.71 2.87 2w0pA1 ASP 2290 HB3 0.01 -0.03 -0.03 -0.04 2.70 2.61 2w0pA1 GLY 2291 H 0.03 0.24 -0.18 -0.55 8.43 7.97 2w0pA1 GLY 2291 HA2 0.05 0.02 0.31 -0.51 4.01 3.87 2w0pA1 GLY 2291 HA3 0.15 0.14 0.67 -0.51 4.01 4.46 2w0pA1 SER 2292 H 0.04 0.05 -0.08 -0.55 8.46 7.92 2w0pA1 SER 2292 HA 0.12 0.28 1.09 -0.75 4.49 5.24 2w0pA1 SER 2292 HB2 0.08 0.04 0.03 -0.04 3.95 4.06 2w0pA1 SER 2292 HB3 0.12 0.06 -0.26 -0.04 3.93 3.80 2w0pA1 CYS 2293 H 0.03 0.68 0.42 -0.55 8.50 9.08 2w0pA1 CYS 2293 HA -0.23 0.18 1.18 -0.75 4.58 4.95 2w0pA1 CYS 2293 HB2 0.08 0.01 0.19 -0.04 2.97 3.21 2w0pA1 CYS 2293 HB3 -0.14 0.00 0.03 -0.04 2.97 2.82 2w0pA1 GLY 2294 H -0.39 0.74 0.42 -0.55 8.43 8.66 2w0pA1 GLY 2294 HA2 -0.19 0.22 1.06 -0.51 4.01 4.59 2w0pA1 GLY 2294 HA3 -0.21 -0.02 0.35 -0.51 4.01 3.62 2w0pA1 VAL 2295 H -0.37 0.66 0.44 -0.55 8.24 8.42 2w0pA1 VAL 2295 HA -0.16 0.31 1.09 -0.75 4.13 4.61 2w0pA1 VAL 2295 HB -1.63 -0.05 -0.03 -0.04 2.12 0.38 2w0pA1 VAL 2295 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.77 2w0pA1 VAL 2295 HG23 -0.13 -0.00 -0.27 -0.04 0.95 0.51 2w0pA1 ALA 2296 H -0.06 0.64 0.36 -0.55 8.40 8.79 2w0pA1 ALA 2296 HA -0.11 0.32 0.67 -0.75 4.34 4.46 2w0pA1 ALA 2296 HB3 -0.08 -0.02 -0.06 -0.04 1.41 1.21 2w0pA1 TYR 2297 H -0.29 0.52 0.33 -0.55 8.29 8.29 2w0pA1 TYR 2297 HA 0.00 0.38 0.84 -0.75 4.56 5.03 2w0pA1 TYR 2297 HB2 0.02 -0.03 -0.05 -0.04 3.06 2.96 2w0pA1 TYR 2297 HB3 0.06 -0.01 -0.09 -0.04 2.98 2.90 2w0pA1 TYR 2297 HD2 0.07 -0.05 -0.29 -0.04 7.15 6.84 2w0pA1 TYR 2297 HE2 0.03 0.02 -0.20 -0.04 6.85 6.66 2w0pA1 VAL 2298 H 0.10 0.48 0.27 -0.55 8.24 8.54 2w0pA1 VAL 2298 HA -0.09 0.23 0.73 -0.75 4.13 4.25 2w0pA1 VAL 2298 HB 0.01 -0.05 0.03 -0.04 2.12 2.07 2w0pA1 VAL 2298 HG13 -0.03 0.03 -0.28 -0.04 0.97 0.64 2w0pA1 VAL 2298 HG23 -0.04 0.01 -0.27 -0.04 0.95 0.60 2w0pA1 VAL 2299 H -0.05 0.28 0.09 -0.55 8.24 8.01 2w0pA1 VAL 2299 HA 0.02 0.33 0.84 -0.75 4.13 4.56 2w0pA1 VAL 2299 HB -0.10 -0.04 -0.13 -0.04 2.12 1.82 2w0pA1 VAL 2299 HG13 -0.13 0.01 -0.35 -0.04 0.97 0.45 2w0pA1 VAL 2299 HG23 -0.62 0.02 -0.21 -0.04 0.95 0.10 2w0pA1 GLN 2300 H 0.06 0.18 0.06 -0.55 8.47 8.23 2w0pA1 GLN 2300 HA 0.02 0.14 0.75 -0.75 4.36 4.52 2w0pA1 GLN 2300 HB2 0.04 0.00 0.04 -0.04 2.15 2.20 2w0pA1 GLN 2300 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2w0pA1 GLN 2300 HG2 0.03 -0.02 -0.14 -0.04 2.40 2.22 2w0pA1 GLN 2300 HG3 0.02 0.02 -0.03 -0.04 2.39 2.36 2w0pA1 GLN 2300 HE21 0.00 0.06 -0.05 -0.04 6.97 6.94 2w0pA1 GLN 2300 HE22 0.01 0.00 -0.15 -0.04 7.69 7.51 2w0pA1 GLU 2301 H 0.14 0.03 -0.13 -0.55 8.60 8.10 2w0pA1 GLU 2301 HA 0.08 0.26 0.93 -0.75 4.29 4.80 2w0pA1 GLU 2301 HB2 0.08 -0.02 -0.08 -0.04 2.09 2.03 2w0pA1 GLU 2301 HB3 0.17 -0.11 -0.12 -0.04 1.99 1.89 2w0pA1 GLU 2301 HG2 0.06 -0.04 -0.14 -0.04 2.34 2.18 2w0pA1 GLU 2301 HG3 0.10 0.36 -0.41 -0.04 2.34 2.35 2w0pA1 PRO 2302 HA 0.15 0.11 0.33 -0.51 4.44 4.52 2w0pA1 PRO 2302 HB2 0.06 -0.03 -0.05 -0.04 2.28 2.22 2w0pA1 PRO 2302 HB3 0.06 0.02 -0.13 -0.04 2.02 1.93 2w0pA1 PRO 2302 HG2 0.04 -0.00 0.08 -0.04 2.03 2.11 2w0pA1 PRO 2302 HG3 0.05 0.03 0.04 -0.04 2.03 2.10 2w0pA1 PRO 2302 HD2 0.06 0.06 0.20 -0.04 3.68 3.95 2w0pA1 PRO 2302 HD3 0.06 0.24 0.24 -0.04 3.65 4.14 2w0pA1 GLY 2303 H 0.18 0.54 0.39 -0.55 8.43 8.99 2w0pA1 GLY 2303 HA2 0.04 -0.02 0.31 -0.51 4.01 3.83 2w0pA1 GLY 2303 HA3 0.00 0.15 0.74 -0.51 4.01 4.40 2w0pA1 ASP 2304 H -0.06 0.14 0.19 -0.55 8.40 8.12 2w0pA1 ASP 2304 HA 0.11 0.16 0.81 -0.75 4.63 4.95 2w0pA1 ASP 2304 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.72 2w0pA1 ASP 2304 HB3 0.01 0.07 -0.12 -0.04 2.70 2.62 2w0pA1 TYR 2305 H 0.22 0.61 0.32 -0.55 8.29 8.89 2w0pA1 TYR 2305 HA 0.01 0.25 1.04 -0.75 4.56 5.10 2w0pA1 TYR 2305 HB2 0.05 0.07 0.01 -0.04 3.06 3.15 2w0pA1 TYR 2305 HB3 -0.03 -0.01 -0.08 -0.04 2.98 2.82 2w0pA1 TYR 2305 HD2 0.03 0.06 -0.35 -0.04 7.15 6.85 2w0pA1 TYR 2305 HE2 0.04 0.13 -0.22 -0.04 6.85 6.76 2w0pA1 GLU 2306 H 0.08 0.59 0.38 -0.55 8.60 9.11 2w0pA1 GLU 2306 HA 0.07 0.39 1.20 -0.75 4.29 5.19 2w0pA1 GLU 2306 HB2 0.03 -0.08 0.15 -0.04 2.09 2.15 2w0pA1 GLU 2306 HB3 0.04 -0.02 -0.14 -0.04 1.99 1.83 2w0pA1 GLU 2306 HG2 0.02 0.08 -0.09 -0.04 2.34 2.30 2w0pA1 GLU 2306 HG3 0.01 -0.02 -0.12 -0.04 2.34 2.16 2w0pA1 VAL 2307 H 0.09 0.84 0.31 -0.55 8.24 8.94 2w0pA1 VAL 2307 HA -0.02 0.31 1.12 -0.75 4.13 4.79 2w0pA1 VAL 2307 HB -0.07 -0.02 0.05 -0.04 2.12 2.04 2w0pA1 VAL 2307 HG13 -0.08 -0.00 -0.19 -0.04 0.97 0.65 2w0pA1 VAL 2307 HG23 -0.23 0.02 -0.20 -0.04 0.95 0.49 2w0pA1 SER 2308 H 0.09 0.59 0.31 -0.55 8.46 8.91 2w0pA1 SER 2308 HA 0.23 0.05 0.69 -0.75 4.49 4.71 2w0pA1 SER 2308 HB2 0.10 -0.08 0.08 -0.04 3.95 4.01 2w0pA1 SER 2308 HB3 0.13 0.02 -0.15 -0.04 3.93 3.89 2w0pA1 VAL 2309 H 0.27 0.24 0.14 -0.55 8.24 8.34 2w0pA1 VAL 2309 HA 0.16 0.28 0.84 -0.75 4.13 4.66 2w0pA1 VAL 2309 HB 0.30 -0.01 0.05 -0.04 2.12 2.41 2w0pA1 VAL 2309 HG13 0.24 -0.00 -0.18 -0.04 0.97 0.98 2w0pA1 VAL 2309 HG23 0.24 0.00 -0.28 -0.04 0.95 0.87 2w0pA1 LYS 2310 H 0.07 0.68 0.25 -0.55 8.42 8.87 2w0pA1 LYS 2310 HA 0.03 0.30 0.85 -0.75 4.32 4.75 2w0pA1 LYS 2310 HB2 -0.07 -0.06 -0.10 -0.04 1.87 1.60 2w0pA1 LYS 2310 HB3 -0.09 -0.08 -0.37 -0.04 1.79 1.21 2w0pA1 LYS 2310 HG2 -0.56 0.05 -0.51 -0.04 1.46 0.39 2w0pA1 LYS 2310 HG3 -0.25 -0.06 -0.47 -0.04 1.46 0.64 2w0pA1 LYS 2310 HD2 -0.16 -0.03 -0.25 -0.04 1.69 1.21 2w0pA1 LYS 2310 HD3 -0.20 0.07 -0.50 -0.04 1.68 1.01 2w0pA1 LYS 2310 HE2 -0.55 0.02 -0.16 -0.04 2.99 2.26 2w0pA1 LYS 2310 HE3 -0.58 -0.04 -0.20 -0.04 2.99 2.13 2w0pA1 PHE 2311 H 0.15 0.73 0.16 -0.55 8.34 8.83 2w0pA1 PHE 2311 HA -0.01 0.24 0.89 -0.75 4.62 4.99 2w0pA1 PHE 2311 HB2 0.02 -0.02 -0.08 -0.04 3.15 3.03 2w0pA1 PHE 2311 HB3 0.01 -0.07 0.04 -0.04 3.06 3.00 2w0pA1 PHE 2311 HD2 -0.01 -0.08 -0.21 -0.04 7.28 6.95 2w0pA1 PHE 2311 HE2 -0.03 0.16 -0.24 -0.04 7.38 7.23 2w0pA1 PHE 2311 HZ -0.05 0.20 -0.47 -0.04 7.32 6.95 2w0pA1 ASN 2312 H -0.52 0.63 0.23 -0.55 8.53 8.32 2w0pA1 ASN 2312 HA -0.25 -0.05 0.38 -0.75 4.76 4.09 2w0pA1 ASN 2312 HB2 -0.09 0.14 -0.16 -0.04 2.88 2.73 2w0pA1 ASN 2312 HB3 -0.10 0.02 0.27 -0.04 2.79 2.93 2w0pA1 ASN 2312 HD21 -0.12 0.23 0.22 -0.04 7.03 7.32 2w0pA1 ASN 2312 HD22 0.01 0.64 0.21 -0.04 7.74 8.56 2w0pA1 GLU 2313 H -0.11 0.07 -0.29 -0.55 8.60 7.72 2w0pA1 GLU 2313 HA -0.08 -0.03 0.14 -0.75 4.29 3.56 2w0pA1 GLU 2313 HB2 -0.05 0.27 -0.11 -0.04 2.09 2.17 2w0pA1 GLU 2313 HB3 -0.05 -0.02 0.11 -0.04 1.99 1.99 2w0pA1 GLU 2313 HG2 -0.06 -0.01 -0.07 -0.04 2.34 2.16 2w0pA1 GLU 2313 HG3 -0.08 -0.11 -0.24 -0.04 2.34 1.87 2w0pA1 GLU 2314 H -0.01 0.31 -0.60 -0.55 8.60 7.75 2w0pA1 GLU 2314 HA -0.02 0.18 0.99 -0.75 4.29 4.68 2w0pA1 GLU 2314 HB2 0.08 0.03 0.03 -0.04 2.09 2.19 2w0pA1 GLU 2314 HB3 0.07 0.05 -0.05 -0.04 1.99 2.02 2w0pA1 GLU 2314 HG2 0.02 0.01 -0.07 -0.04 2.34 2.26 2w0pA1 GLU 2314 HG3 0.02 0.18 -0.18 -0.04 2.34 2.31 2w0pA1 HIS 2315 H 0.06 0.12 0.10 -0.55 8.41 8.14 2w0pA1 HIS 2315 HA 0.05 0.08 0.43 -0.75 4.63 4.44 2w0pA1 HIS 2315 HB2 0.00 -0.06 0.09 -0.04 3.26 3.25 2w0pA1 HIS 2315 HB3 -0.01 0.25 -0.01 -0.04 3.20 3.38 2w0pA1 HIS 2315 HD2 0.00 -0.02 0.00 -0.04 6.97 6.91 2w0pA1 HIS 2315 HE1 0.01 -0.08 -0.11 -0.04 7.75 7.53 2w0pA1 ILE 2316 H 0.16 0.44 0.31 -0.55 8.25 8.62 2w0pA1 ILE 2316 HA 0.12 0.14 0.61 -0.75 4.18 4.30 2w0pA1 ILE 2316 HB 0.13 0.18 0.07 -0.04 1.89 2.22 2w0pA1 ILE 2316 HG12 0.23 -0.01 -0.00 -0.04 1.49 1.66 2w0pA1 ILE 2316 HG13 0.17 0.18 -0.32 -0.04 1.21 1.20 2w0pA1 ILE 2316 HG23 0.15 -0.02 -0.11 -0.04 0.93 0.90 2w0pA1 ILE 2316 HD13 0.25 -0.04 -0.20 -0.04 0.88 0.85 2w0pA1 PRO 2317 HA 0.01 0.00 0.47 -0.51 4.44 4.42 2w0pA1 PRO 2317 HB2 0.08 0.01 0.13 -0.04 2.28 2.46 2w0pA1 PRO 2317 HB3 0.05 -0.02 0.13 -0.04 2.02 2.13 2w0pA1 PRO 2317 HG2 0.08 0.18 0.16 -0.04 2.03 2.42 2w0pA1 PRO 2317 HG3 0.09 -0.05 0.15 -0.04 2.03 2.18 2w0pA1 PRO 2317 HD2 0.10 0.24 0.24 -0.04 3.68 4.22 2w0pA1 PRO 2317 HD3 0.10 0.21 0.23 -0.04 3.65 4.15 2w0pA1 ASP 2318 H -0.09 0.10 0.16 -0.55 8.40 8.03 2w0pA1 ASP 2318 HA -0.23 -0.01 0.32 -0.75 4.63 3.95 2w0pA1 ASP 2318 HB2 -0.06 0.24 0.03 -0.04 2.71 2.88 2w0pA1 ASP 2318 HB3 -0.31 -0.02 0.15 -0.04 2.70 2.48 2w0pA1 SER 2319 H -0.23 0.46 -0.53 -0.55 8.46 7.61 2w0pA1 SER 2319 HA -0.67 0.04 0.58 -0.75 4.49 3.68 2w0pA1 SER 2319 HB2 0.11 -0.00 0.05 -0.04 3.95 4.07 2w0pA1 SER 2319 HB3 0.12 0.15 0.13 -0.04 3.93 4.29 2w0pA1 PRO 2320 HA -0.02 0.02 0.48 -0.51 4.44 4.41 2w0pA1 PRO 2320 HB2 -0.03 0.06 -0.14 -0.04 2.28 2.12 2w0pA1 PRO 2320 HB3 0.01 -0.06 -0.04 -0.04 2.02 1.88 2w0pA1 PRO 2320 HG2 -0.16 0.03 0.03 -0.04 2.03 1.89 2w0pA1 PRO 2320 HG3 -0.18 -0.01 0.02 -0.04 2.03 1.81 2w0pA1 PRO 2320 HD2 -0.36 0.11 0.36 -0.04 3.68 3.74 2w0pA1 PRO 2320 HD3 -1.02 0.03 0.10 -0.04 3.65 2.72 2w0pA1 PHE 2321 H 0.23 0.70 0.38 -0.55 8.34 9.10 2w0pA1 PHE 2321 HA -0.03 0.22 0.88 -0.75 4.62 4.93 2w0pA1 PHE 2321 HB2 -0.09 -0.10 0.17 -0.04 3.15 3.09 2w0pA1 PHE 2321 HB3 -0.06 0.15 0.02 -0.04 3.06 3.13 2w0pA1 PHE 2321 HD2 -0.06 0.08 0.05 -0.04 7.28 7.31 2w0pA1 PHE 2321 HE2 -0.02 -0.07 -0.08 -0.04 7.38 7.17 2w0pA1 PHE 2321 HZ -0.01 0.05 -0.07 -0.04 7.32 7.25 2w0pA1 VAL 2322 H 0.09 0.21 0.20 -0.55 8.24 8.19 2w0pA1 VAL 2322 HA 0.07 0.24 1.07 -0.75 4.13 4.75 2w0pA1 VAL 2322 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 2w0pA1 VAL 2322 HG13 0.04 -0.01 -0.15 -0.04 0.97 0.81 2w0pA1 VAL 2322 HG23 0.00 0.00 -0.11 -0.04 0.95 0.80 2w0pA1 VAL 2323 H 0.11 0.76 0.27 -0.55 8.24 8.84 2w0pA1 VAL 2323 HA 0.08 0.34 0.78 -0.75 4.13 4.58 2w0pA1 VAL 2323 HB 0.15 -0.10 -0.09 -0.04 2.12 2.04 2w0pA1 VAL 2323 HG13 0.12 0.03 -0.56 -0.04 0.97 0.51 2w0pA1 VAL 2323 HG23 0.06 0.08 -0.43 -0.04 0.95 0.61 2w0pA1 PRO 2324 HA 0.11 0.03 0.66 -0.51 4.44 4.73 2w0pA1 PRO 2324 HB2 0.05 -0.01 0.01 -0.04 2.28 2.29 2w0pA1 PRO 2324 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 2w0pA1 PRO 2324 HG2 0.05 -0.01 0.23 -0.04 2.03 2.26 2w0pA1 PRO 2324 HG3 0.04 0.01 0.13 -0.04 2.03 2.17 2w0pA1 PRO 2324 HD2 0.06 0.45 0.35 -0.04 3.68 4.50 2w0pA1 PRO 2324 HD3 0.06 0.17 0.16 -0.04 3.65 4.00 2w0pA1 VAL 2325 H 0.18 0.68 0.33 -0.55 8.24 8.88 2w0pA1 VAL 2325 HA 0.07 0.20 0.82 -0.75 4.13 4.47 2w0pA1 VAL 2325 HB 0.28 0.04 0.15 -0.04 2.12 2.55 2w0pA1 VAL 2325 HG13 -0.01 -0.03 -0.45 -0.04 0.97 0.44 2w0pA1 VAL 2325 HG23 0.01 0.02 -0.23 -0.04 0.95 0.71 2w0pA1 ALA 2326 H 0.04 0.68 0.36 -0.55 8.40 8.93 2w0pA1 ALA 2326 HA 0.04 0.05 0.47 -0.75 4.34 4.15 2w0pA1 ALA 2326 HB3 0.02 0.01 0.13 -0.04 1.41 1.53 2w0pA1 SER 2327 H 0.03 0.07 0.19 -0.55 8.46 8.21 2w0pA1 SER 2327 HA 0.03 0.11 0.75 -0.75 4.49 4.62 2w0pA1 SER 2327 HB2 0.02 -0.01 0.09 -0.04 3.95 4.01 2w0pA1 SER 2327 HB3 0.02 0.06 0.12 -0.04 3.93 4.09 2w0pA1 PRO 2328 HA 0.00 0.14 0.29 -0.51 4.44 4.37 2w0pA1 PRO 2328 HB2 0.00 -0.02 0.07 -0.04 2.28 2.30 2w0pA1 PRO 2328 HB3 -0.00 0.10 0.05 -0.04 2.02 2.13 2w0pA1 PRO 2328 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 2w0pA1 PRO 2328 HG3 0.01 0.29 0.08 -0.04 2.03 2.37 2w0pA1 PRO 2328 HD2 0.01 0.07 0.16 -0.04 3.68 3.89 2w0pA1 PRO 2328 HD3 0.02 0.12 0.27 -0.04 3.65 4.02