============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 11 0.840 56.198 -19.779 -12.422 -99.200 -91.000 TYR 14 0.840 53.589 -5.919 -14.410 -99.200 -91.000 PHE 20 1.000 50.100 -11.256 -13.302 -99.200 -91.000 PHE 30 1.000 50.827 -13.824 -24.032 -99.200 -91.000 TRP 34 1.040 47.512 -3.802 -18.660 -99.200 -91.000 TRP6 34 1.020 48.044 -1.538 -18.509 -99.200 -91.000 HIS 58 0.900 51.429 -22.699 -27.926 -99.200 -91.000 PHE 63 1.000 45.616 -16.685 -19.171 -99.200 -91.000 PHE 68 1.000 39.555 -15.993 -11.542 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bosH1 THR 2301 HA -0.00 -0.03 0.13 -0.75 4.39 3.74 1bosH1 THR 2301 HB -0.01 -0.04 -0.10 -0.04 4.32 4.14 1bosH1 THR 2301 HG23 -0.00 0.02 -0.22 -0.04 1.22 0.97 1bosH1 PRO 2302 HA -0.01 0.01 0.51 -0.51 4.44 4.44 1bosH1 PRO 2302 HB2 -0.01 0.19 0.05 -0.04 2.28 2.47 1bosH1 PRO 2302 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1bosH1 PRO 2302 HG2 -0.01 0.13 -0.03 -0.04 2.03 2.08 1bosH1 PRO 2302 HG3 -0.00 0.01 0.06 -0.04 2.03 2.06 1bosH1 PRO 2302 HD2 -0.00 -0.01 0.05 -0.04 3.68 3.67 1bosH1 PRO 2302 HD3 -0.00 0.12 0.08 -0.04 3.65 3.81 1bosH1 ASP 2303 H -0.02 0.05 0.15 -0.55 8.40 8.03 1bosH1 ASP 2303 HA -0.05 0.05 0.48 -0.75 4.63 4.36 1bosH1 ASP 2303 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 1bosH1 ASP 2303 HB3 -0.04 -0.00 -0.07 -0.04 2.70 2.54 1bosH1 CYS 2304 H -0.07 0.44 0.32 -0.55 8.50 8.64 1bosH1 CYS 2304 HA -0.04 0.16 0.81 -0.75 4.58 4.75 1bosH1 CYS 2304 HB2 -0.06 0.08 -0.02 -0.04 2.97 2.93 1bosH1 CYS 2304 HB3 -0.10 0.15 0.11 -0.04 2.97 3.09 1bosH1 VAL 2305 H -0.11 0.31 0.31 -0.55 8.24 8.20 1bosH1 VAL 2305 HA -0.06 0.20 0.83 -0.75 4.13 4.34 1bosH1 VAL 2305 HB -0.09 0.01 -0.22 -0.04 2.12 1.78 1bosH1 VAL 2305 HG13 -0.06 0.02 -0.03 -0.04 0.97 0.86 1bosH1 VAL 2305 HG23 -0.15 -0.01 -0.10 -0.04 0.95 0.65 1bosH1 THR 2306 H -0.06 0.28 0.18 -0.55 8.28 8.13 1bosH1 THR 2306 HA -0.08 0.37 0.95 -0.75 4.39 4.88 1bosH1 THR 2306 HB -0.04 -0.02 0.08 -0.04 4.32 4.30 1bosH1 THR 2306 HG23 -0.04 0.01 -0.12 -0.04 1.22 1.03 1bosH1 GLY 2307 H -0.06 0.56 0.32 -0.55 8.43 8.71 1bosH1 GLY 2307 HA2 -0.03 0.04 0.35 -0.51 4.01 3.86 1bosH1 GLY 2307 HA3 -0.04 0.03 0.58 -0.51 4.01 4.08 1bosH1 LYS 2308 H -0.02 0.11 0.20 -0.55 8.42 8.15 1bosH1 LYS 2308 HA -0.00 0.32 0.82 -0.75 4.32 4.71 1bosH1 LYS 2308 HB2 -0.00 -0.06 0.05 -0.04 1.87 1.81 1bosH1 LYS 2308 HB3 0.01 0.13 0.08 -0.04 1.79 1.96 1bosH1 LYS 2308 HG2 0.00 0.07 -0.13 -0.04 1.46 1.36 1bosH1 LYS 2308 HG3 -0.00 -0.12 0.03 -0.04 1.46 1.32 1bosH1 LYS 2308 HD2 0.01 -0.05 0.01 -0.04 1.69 1.62 1bosH1 LYS 2308 HD3 0.01 0.09 0.01 -0.04 1.68 1.74 1bosH1 LYS 2308 HE2 0.01 -0.11 -0.00 -0.04 2.99 2.85 1bosH1 LYS 2308 HE3 0.01 0.02 0.03 -0.04 2.99 3.01 1bosH1 VAL 2309 H 0.01 0.21 0.10 -0.55 8.24 8.01 1bosH1 VAL 2309 HA -0.06 0.13 0.66 -0.75 4.13 4.11 1bosH1 VAL 2309 HB 0.04 0.02 0.10 -0.04 2.12 2.24 1bosH1 VAL 2309 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.75 1bosH1 VAL 2309 HG23 0.03 0.01 -0.07 -0.04 0.95 0.87 1bosH1 GLU 2310 H -0.11 0.48 0.31 -0.55 8.60 8.74 1bosH1 GLU 2310 HA 0.02 0.25 1.12 -0.75 4.29 4.93 1bosH1 GLU 2310 HB2 0.12 -0.03 -0.16 -0.04 2.09 1.98 1bosH1 GLU 2310 HB3 0.04 -0.01 0.09 -0.04 1.99 2.06 1bosH1 GLU 2310 HG2 -0.05 0.00 0.01 -0.04 2.34 2.26 1bosH1 GLU 2310 HG3 -0.16 -0.00 -0.00 -0.04 2.34 2.13 1bosH1 TYR 2311 H -0.23 0.22 0.19 -0.55 8.29 7.92 1bosH1 TYR 2311 HA 0.00 0.11 0.02 -0.75 4.56 3.93 1bosH1 TYR 2311 HB2 -0.02 0.04 0.12 -0.04 3.06 3.17 1bosH1 TYR 2311 HB3 -0.01 0.18 0.24 -0.04 2.98 3.35 1bosH1 TYR 2311 HD2 -0.03 0.07 -0.40 -0.04 7.15 6.75 1bosH1 TYR 2311 HE2 -0.02 -0.00 -0.17 -0.04 6.85 6.61 1bosH1 THR 2312 H 0.13 0.23 0.15 -0.55 8.28 8.25 1bosH1 THR 2312 HA -0.12 0.29 0.93 -0.75 4.39 4.73 1bosH1 THR 2312 HB -0.52 0.03 0.04 -0.04 4.32 3.83 1bosH1 THR 2312 HG23 0.13 -0.02 -0.19 -0.04 1.22 1.10 1bosH1 LYS 2313 H -0.45 0.63 0.27 -0.55 8.42 8.32 1bosH1 LYS 2313 HA -0.04 0.16 0.77 -0.75 4.32 4.45 1bosH1 LYS 2313 HB2 0.06 0.06 -0.19 -0.04 1.87 1.75 1bosH1 LYS 2313 HB3 -0.02 -0.10 -0.01 -0.04 1.79 1.62 1bosH1 LYS 2313 HG2 -0.01 0.05 -0.35 -0.04 1.46 1.11 1bosH1 LYS 2313 HG3 0.00 0.03 0.02 -0.04 1.46 1.48 1bosH1 LYS 2313 HD2 -0.00 0.02 -0.08 -0.04 1.69 1.59 1bosH1 LYS 2313 HD3 0.02 -0.06 -0.12 -0.04 1.68 1.48 1bosH1 LYS 2313 HE2 -0.00 0.05 -0.03 -0.04 2.99 2.97 1bosH1 LYS 2313 HE3 -0.01 -0.01 -0.05 -0.04 2.99 2.89 1bosH1 TYR 2314 H 0.13 0.19 0.13 -0.55 8.29 8.18 1bosH1 TYR 2314 HA 0.15 0.15 0.86 -0.75 4.56 4.97 1bosH1 TYR 2314 HB2 0.14 -0.02 0.08 -0.04 3.06 3.22 1bosH1 TYR 2314 HB3 0.04 -0.01 0.10 -0.04 2.98 3.08 1bosH1 TYR 2314 HD2 0.14 -0.04 -0.14 -0.04 7.15 7.08 1bosH1 TYR 2314 HE2 -0.12 -0.01 -0.02 -0.04 6.85 6.64 1bosH1 ASN 2315 H -0.37 0.60 0.25 -0.55 8.53 8.47 1bosH1 ASN 2315 HA -0.01 0.19 0.66 -0.75 4.76 4.85 1bosH1 ASN 2315 HB2 -0.10 -0.03 -0.04 -0.04 2.88 2.67 1bosH1 ASN 2315 HB3 -0.06 -0.09 -0.01 -0.04 2.79 2.59 1bosH1 ASN 2315 HD21 0.01 0.02 -0.29 -0.04 7.03 6.73 1bosH1 ASN 2315 HD22 -0.02 -0.08 -0.37 -0.04 7.74 7.23 1bosH1 ASP 2316 H 0.00 0.17 0.13 -0.55 8.40 8.16 1bosH1 ASP 2316 HA 0.07 0.11 0.20 -0.75 4.63 4.26 1bosH1 ASP 2316 HB2 0.02 0.02 0.14 -0.04 2.71 2.85 1bosH1 ASP 2316 HB3 0.01 -0.01 0.07 -0.04 2.70 2.73 1bosH1 ASP 2317 H -0.02 0.00 -0.40 -0.55 8.40 7.44 1bosH1 ASP 2317 HA 0.05 0.23 0.82 -0.75 4.63 4.98 1bosH1 ASP 2317 HB2 0.04 0.05 0.17 -0.04 2.71 2.92 1bosH1 ASP 2317 HB3 0.01 0.01 0.01 -0.04 2.70 2.68 1bosH1 ASP 2318 H -0.04 0.47 -0.24 -0.55 8.40 8.05 1bosH1 ASP 2318 HA -0.42 0.07 0.31 -0.75 4.63 3.83 1bosH1 ASP 2318 HB2 0.36 0.16 -0.03 -0.04 2.71 3.16 1bosH1 ASP 2318 HB3 -0.12 -0.06 0.19 -0.04 2.70 2.68 1bosH1 THR 2319 H -0.04 -0.10 -0.40 -0.55 8.28 7.20 1bosH1 THR 2319 HA 0.16 0.20 0.83 -0.75 4.39 4.83 1bosH1 THR 2319 HB 0.30 0.08 0.01 -0.04 4.32 4.66 1bosH1 THR 2319 HG23 0.14 0.02 -0.06 -0.04 1.22 1.27 1bosH1 PHE 2320 H 0.23 0.53 0.30 -0.55 8.34 8.85 1bosH1 PHE 2320 HA -0.06 0.25 1.00 -0.75 4.62 5.06 1bosH1 PHE 2320 HB2 -0.04 0.01 -0.18 -0.04 3.15 2.90 1bosH1 PHE 2320 HB3 0.03 -0.07 0.08 -0.04 3.06 3.07 1bosH1 PHE 2320 HD2 0.07 -0.03 -0.12 -0.04 7.28 7.16 1bosH1 PHE 2320 HE2 0.15 -0.03 -0.12 -0.04 7.38 7.34 1bosH1 PHE 2320 HZ 0.10 -0.01 -0.08 -0.04 7.32 7.29 1bosH1 THR 2321 H -0.21 0.57 0.32 -0.55 8.28 8.41 1bosH1 THR 2321 HA 0.15 0.27 1.09 -0.75 4.39 5.14 1bosH1 THR 2321 HB -0.02 -0.06 0.05 -0.04 4.32 4.24 1bosH1 THR 2321 HG23 0.07 0.02 -0.21 -0.04 1.22 1.06 1bosH1 VAL 2322 H 0.07 0.69 0.37 -0.55 8.24 8.83 1bosH1 VAL 2322 HA -0.12 0.24 0.88 -0.75 4.13 4.37 1bosH1 VAL 2322 HB 0.21 -0.05 -0.25 -0.04 2.12 2.00 1bosH1 VAL 2322 HG13 -0.13 -0.01 -0.23 -0.04 0.97 0.55 1bosH1 VAL 2322 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 1bosH1 LYS 2323 H -0.37 0.49 0.26 -0.55 8.42 8.24 1bosH1 LYS 2323 HA -0.24 0.28 0.93 -0.75 4.32 4.55 1bosH1 LYS 2323 HB2 -0.90 -0.01 -0.03 -0.04 1.87 0.89 1bosH1 LYS 2323 HB3 -1.06 -0.12 0.18 -0.04 1.79 0.75 1bosH1 LYS 2323 HG2 -0.25 -0.03 -0.11 -0.04 1.46 1.02 1bosH1 LYS 2323 HG3 -0.20 0.06 -0.37 -0.04 1.46 0.91 1bosH1 LYS 2323 HD2 -0.09 0.08 -0.46 -0.04 1.69 1.18 1bosH1 LYS 2323 HD3 -0.09 -0.07 -0.18 -0.04 1.68 1.30 1bosH1 LYS 2323 HE2 0.05 -0.02 -0.16 -0.04 2.99 2.82 1bosH1 LYS 2323 HE3 0.13 -0.04 -0.11 -0.04 2.99 2.93 1bosH1 VAL 2324 H -0.15 0.56 0.07 -0.55 8.24 8.17 1bosH1 VAL 2324 HA -0.11 0.25 0.78 -0.75 4.13 4.30 1bosH1 VAL 2324 HB -0.16 -0.05 -0.09 -0.04 2.12 1.78 1bosH1 VAL 2324 HG13 -0.10 0.03 -0.43 -0.04 0.97 0.42 1bosH1 VAL 2324 HG23 -0.14 -0.01 -0.34 -0.04 0.95 0.41 1bosH1 GLY 2325 H -0.06 0.21 0.07 -0.55 8.43 8.10 1bosH1 GLY 2325 HA2 -0.04 0.06 0.37 -0.51 4.01 3.90 1bosH1 GLY 2325 HA3 -0.05 -0.00 0.53 -0.51 4.01 3.97 1bosH1 ASP 2326 H -0.04 0.13 0.22 -0.55 8.40 8.16 1bosH1 ASP 2326 HA -0.02 0.22 0.79 -0.75 4.63 4.87 1bosH1 ASP 2326 HB2 -0.00 0.00 0.14 -0.04 2.71 2.82 1bosH1 ASP 2326 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.62 1bosH1 LYS 2327 H -0.06 0.41 -0.02 -0.55 8.42 8.20 1bosH1 LYS 2327 HA -0.01 0.13 0.81 -0.75 4.32 4.49 1bosH1 LYS 2327 HB2 -0.08 0.02 -0.04 -0.04 1.87 1.72 1bosH1 LYS 2327 HB3 -0.05 0.04 -0.21 -0.04 1.79 1.53 1bosH1 LYS 2327 HG2 -0.04 -0.08 -0.15 -0.04 1.46 1.15 1bosH1 LYS 2327 HG3 -0.05 0.04 -0.21 -0.04 1.46 1.19 1bosH1 LYS 2327 HD2 0.01 -0.11 -0.22 -0.04 1.69 1.33 1bosH1 LYS 2327 HD3 0.00 0.08 -0.21 -0.04 1.68 1.51 1bosH1 LYS 2327 HE2 0.00 0.15 -0.21 -0.04 2.99 2.89 1bosH1 LYS 2327 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 1bosH1 GLU 2328 H 0.01 0.14 0.13 -0.55 8.60 8.34 1bosH1 GLU 2328 HA -0.07 0.30 0.95 -0.75 4.29 4.72 1bosH1 GLU 2328 HB2 0.03 0.02 -0.01 -0.04 2.09 2.09 1bosH1 GLU 2328 HB3 0.05 -0.10 0.18 -0.04 1.99 2.08 1bosH1 GLU 2328 HG2 0.06 0.05 -0.10 -0.04 2.34 2.31 1bosH1 GLU 2328 HG3 -0.00 0.04 -0.07 -0.04 2.34 2.26 1bosH1 LEU 2329 H 0.01 0.55 0.30 -0.55 8.37 8.69 1bosH1 LEU 2329 HA 0.14 0.23 0.88 -0.75 4.35 4.84 1bosH1 LEU 2329 HB2 -0.07 -0.07 -0.09 -0.04 1.64 1.37 1bosH1 LEU 2329 HB3 0.16 0.10 -0.06 -0.04 1.64 1.80 1bosH1 LEU 2329 HG -0.07 -0.18 -0.68 -0.04 1.64 0.68 1bosH1 LEU 2329 HD13 -0.23 -0.01 -0.22 -0.04 0.93 0.43 1bosH1 LEU 2329 HD23 -0.06 0.01 -0.08 -0.04 0.89 0.71 1bosH1 PHE 2330 H 0.15 0.58 0.33 -0.55 8.34 8.85 1bosH1 PHE 2330 HA 0.13 0.25 1.09 -0.75 4.62 5.34 1bosH1 PHE 2330 HB2 0.02 -0.02 -0.08 -0.04 3.15 3.03 1bosH1 PHE 2330 HB3 0.04 -0.03 -0.18 -0.04 3.06 2.85 1bosH1 PHE 2330 HD2 0.01 0.08 -0.30 -0.04 7.28 7.03 1bosH1 PHE 2330 HE2 0.00 0.04 -0.14 -0.04 7.38 7.25 1bosH1 PHE 2330 HZ 0.00 -0.01 -0.04 -0.04 7.32 7.23 1bosH1 THR 2331 H 0.04 0.61 0.40 -0.55 8.28 8.77 1bosH1 THR 2331 HA -0.70 0.15 0.89 -0.75 4.39 3.98 1bosH1 THR 2331 HB -1.75 0.06 -0.04 -0.04 4.32 2.55 1bosH1 THR 2331 HG23 -0.09 0.02 -0.03 -0.04 1.22 1.09 1bosH1 ASN 2332 H -0.16 0.20 0.21 -0.55 8.53 8.25 1bosH1 ASN 2332 HA 0.18 0.21 0.92 -0.75 4.76 5.31 1bosH1 ASN 2332 HB2 0.09 0.06 0.16 -0.04 2.88 3.15 1bosH1 ASN 2332 HB3 0.19 0.01 0.04 -0.04 2.79 2.99 1bosH1 ASN 2332 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 1bosH1 ASN 2332 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1bosH1 ARG 2333 H -0.07 0.07 0.01 -0.55 8.46 7.92 1bosH1 ARG 2333 HA -0.01 0.14 0.67 -0.75 4.34 4.39 1bosH1 ARG 2333 HB2 -0.03 -0.03 0.19 -0.04 1.90 1.99 1bosH1 ARG 2333 HB3 0.00 -0.02 0.10 -0.04 1.80 1.84 1bosH1 ARG 2333 HG2 -0.12 -0.04 0.19 -0.04 1.67 1.66 1bosH1 ARG 2333 HG3 -0.06 0.09 0.13 -0.04 1.67 1.79 1bosH1 ARG 2333 HD2 -0.05 0.03 0.04 -0.04 3.22 3.21 1bosH1 ARG 2333 HD3 -0.06 0.01 -0.10 -0.04 3.22 3.02 1bosH1 TRP 2334 H 0.15 0.24 0.21 -0.55 7.97 8.02 1bosH1 TRP 2334 HA -0.04 0.12 0.35 -0.75 4.62 4.30 1bosH1 TRP 2334 HB2 -0.01 -0.03 0.19 -0.04 3.23 3.34 1bosH1 TRP 2334 HB3 -0.01 0.00 0.08 -0.04 3.23 3.26 1bosH1 TRP 2334 HD1 -0.01 -0.07 -0.15 -0.04 7.22 6.95 1bosH1 TRP 2334 HE1 0.01 0.13 0.07 -0.04 10.20 10.37 1bosH1 TRP 2334 HE3 0.02 -0.04 0.03 -0.04 7.59 7.56 1bosH1 TRP 2334 HZ2 0.04 0.03 0.02 -0.04 7.44 7.49 1bosH1 TRP 2334 HZ3 0.02 -0.01 0.02 -0.04 7.13 7.12 1bosH1 TRP 2334 HH2 0.04 -0.00 0.02 -0.04 7.19 7.20 1bosH1 ASN 2335 H 0.12 0.09 -0.16 -0.55 8.53 8.03 1bosH1 ASN 2335 HA 0.06 0.07 0.26 -0.75 4.76 4.40 1bosH1 ASN 2335 HB2 0.04 -0.01 0.02 -0.04 2.88 2.90 1bosH1 ASN 2335 HB3 0.04 0.04 0.01 -0.04 2.79 2.83 1bosH1 ASN 2335 HD21 0.02 0.03 0.03 -0.04 7.03 7.06 1bosH1 ASN 2335 HD22 0.02 0.02 0.01 -0.04 7.74 7.76 1bosH1 LEU 2336 H 0.05 0.32 -0.38 -0.55 8.37 7.81 1bosH1 LEU 2336 HA 0.08 0.06 0.51 -0.75 4.35 4.25 1bosH1 LEU 2336 HB2 0.02 0.16 0.08 -0.04 1.64 1.86 1bosH1 LEU 2336 HB3 0.12 -0.03 0.01 -0.04 1.64 1.71 1bosH1 LEU 2336 HG 0.08 -0.06 -0.03 -0.04 1.64 1.59 1bosH1 LEU 2336 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 1bosH1 LEU 2336 HD23 0.26 0.01 -0.03 -0.04 0.89 1.08 1bosH1 GLN 2337 H -0.12 0.59 -0.21 -0.55 8.47 8.18 1bosH1 GLN 2337 HA -0.93 0.03 0.18 -0.75 4.36 2.89 1bosH1 GLN 2337 HB2 -0.26 0.03 0.16 -0.04 2.15 2.04 1bosH1 GLN 2337 HB3 -0.64 -0.02 0.00 -0.04 2.02 1.32 1bosH1 GLN 2337 HG2 -0.78 -0.05 -0.05 -0.04 2.40 1.48 1bosH1 GLN 2337 HG3 -0.21 0.07 0.07 -0.04 2.39 2.28 1bosH1 GLN 2337 HE21 -0.51 0.08 -0.01 -0.04 6.97 6.49 1bosH1 GLN 2337 HE22 -0.10 -0.02 -0.13 -0.04 7.69 7.40 1bosH1 SER 2338 H -0.11 0.21 -0.04 -0.55 8.46 7.97 1bosH1 SER 2338 HA -0.06 0.08 0.41 -0.75 4.49 4.16 1bosH1 SER 2338 HB2 -0.04 0.02 0.01 -0.04 3.95 3.90 1bosH1 SER 2338 HB3 -0.06 0.02 0.06 -0.04 3.93 3.92 1bosH1 LEU 2339 H -0.04 0.19 -0.31 -0.55 8.37 7.66 1bosH1 LEU 2339 HA -0.13 0.06 0.39 -0.75 4.35 3.91 1bosH1 LEU 2339 HB2 0.08 0.06 0.13 -0.04 1.64 1.87 1bosH1 LEU 2339 HB3 -0.32 -0.00 0.03 -0.04 1.64 1.31 1bosH1 LEU 2339 HG -0.03 0.19 0.10 -0.04 1.64 1.87 1bosH1 LEU 2339 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.83 1bosH1 LEU 2339 HD23 -0.13 -0.02 -0.02 -0.04 0.89 0.68 1bosH1 LEU 2340 H 0.12 0.66 -0.08 -0.55 8.37 8.52 1bosH1 LEU 2340 HA 0.33 0.01 0.28 -0.75 4.35 4.21 1bosH1 LEU 2340 HB2 0.29 0.14 0.08 -0.04 1.64 2.11 1bosH1 LEU 2340 HB3 0.34 -0.04 -0.07 -0.04 1.64 1.83 1bosH1 LEU 2340 HG 0.33 0.01 -0.00 -0.04 1.64 1.93 1bosH1 LEU 2340 HD13 0.43 -0.01 -0.16 -0.04 0.93 1.14 1bosH1 LEU 2340 HD23 0.23 -0.01 -0.12 -0.04 0.89 0.95 1bosH1 LEU 2341 H 0.10 0.49 -0.11 -0.55 8.37 8.31 1bosH1 LEU 2341 HA 0.17 0.00 0.43 -0.75 4.35 4.20 1bosH1 LEU 2341 HB2 0.20 0.03 0.09 -0.04 1.64 1.92 1bosH1 LEU 2341 HB3 0.06 0.06 0.09 -0.04 1.64 1.81 1bosH1 LEU 2341 HG 0.08 -0.03 -0.02 -0.04 1.64 1.64 1bosH1 LEU 2341 HD13 0.17 -0.01 0.00 -0.04 0.93 1.06 1bosH1 LEU 2341 HD23 0.07 -0.00 -0.04 -0.04 0.89 0.88 1bosH1 SER 2342 H 0.03 0.61 -0.16 -0.55 8.46 8.39 1bosH1 SER 2342 HA 0.02 0.00 0.52 -0.75 4.49 4.28 1bosH1 SER 2342 HB2 -0.05 0.11 0.16 -0.04 3.95 4.12 1bosH1 SER 2342 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 1bosH1 ALA 2343 H 0.07 0.54 -0.09 -0.55 8.40 8.38 1bosH1 ALA 2343 HA 0.08 -0.02 0.34 -0.75 4.34 3.98 1bosH1 ALA 2343 HB3 0.26 0.02 0.03 -0.04 1.41 1.67 1bosH1 GLN 2344 H 0.11 0.49 -0.20 -0.55 8.47 8.32 1bosH1 GLN 2344 HA 0.06 0.00 0.42 -0.75 4.36 4.09 1bosH1 GLN 2344 HB2 0.10 -0.03 0.06 -0.04 2.15 2.25 1bosH1 GLN 2344 HB3 0.09 0.07 0.18 -0.04 2.02 2.32 1bosH1 GLN 2344 HG2 0.06 0.04 -0.24 -0.04 2.40 2.22 1bosH1 GLN 2344 HG3 0.06 0.10 -0.07 -0.04 2.39 2.44 1bosH1 GLN 2344 HE21 0.10 -0.11 -0.09 -0.04 6.97 6.82 1bosH1 GLN 2344 HE22 0.07 0.14 -0.20 -0.04 7.69 7.66 1bosH1 ILE 2345 H 0.06 0.58 0.03 -0.55 8.25 8.36 1bosH1 ILE 2345 HA 0.04 -0.01 0.42 -0.75 4.18 3.88 1bosH1 ILE 2345 HB 0.03 0.08 0.20 -0.04 1.89 2.16 1bosH1 ILE 2345 HG12 0.04 -0.04 0.06 -0.04 1.49 1.50 1bosH1 ILE 2345 HG13 0.05 0.05 0.12 -0.04 1.21 1.39 1bosH1 ILE 2345 HG23 0.02 -0.02 -0.09 -0.04 0.93 0.80 1bosH1 ILE 2345 HD13 0.03 -0.03 -0.03 -0.04 0.88 0.80 1bosH1 THR 2346 H 0.03 0.55 -0.16 -0.55 8.28 8.15 1bosH1 THR 2346 HA 0.02 0.10 0.55 -0.75 4.39 4.31 1bosH1 THR 2346 HB 0.01 -0.06 0.12 -0.04 4.32 4.36 1bosH1 THR 2346 HG23 0.01 -0.01 -0.01 -0.04 1.22 1.17 1bosH1 GLY 2347 H 0.04 0.43 -0.39 -0.55 8.43 7.96 1bosH1 GLY 2347 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 1bosH1 GLY 2347 HA3 0.02 -0.04 0.40 -0.51 4.01 3.88 1bosH1 MET 2348 H 0.06 0.31 -0.02 -0.55 8.47 8.27 1bosH1 MET 2348 HA 0.04 0.07 0.49 -0.75 4.52 4.37 1bosH1 MET 2348 HB2 0.13 -0.13 -0.00 -0.04 2.15 2.11 1bosH1 MET 2348 HB3 0.11 0.17 0.05 -0.04 2.03 2.32 1bosH1 MET 2348 HG2 0.05 0.02 -0.05 -0.04 2.63 2.62 1bosH1 MET 2348 HG3 0.06 0.02 -0.04 -0.04 2.56 2.55 1bosH1 MET 2348 HE3 0.05 -0.00 -0.11 -0.04 2.10 2.00 1bosH1 THR 2349 H 0.04 0.39 0.19 -0.55 8.28 8.34 1bosH1 THR 2349 HA -0.00 0.18 0.63 -0.75 4.39 4.44 1bosH1 THR 2349 HB 0.00 -0.10 0.13 -0.04 4.32 4.31 1bosH1 THR 2349 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.03 1bosH1 VAL 2350 H -0.05 0.63 0.31 -0.55 8.24 8.58 1bosH1 VAL 2350 HA -0.12 0.33 1.07 -0.75 4.13 4.65 1bosH1 VAL 2350 HB -0.29 0.01 -0.02 -0.04 2.12 1.77 1bosH1 VAL 2350 HG13 0.00 0.00 -0.22 -0.04 0.97 0.71 1bosH1 VAL 2350 HG23 -0.11 0.00 -0.16 -0.04 0.95 0.64 1bosH1 THR 2351 H -0.18 0.47 0.30 -0.55 8.28 8.33 1bosH1 THR 2351 HA -0.12 0.29 1.06 -0.75 4.39 4.87 1bosH1 THR 2351 HB -0.09 -0.08 0.15 -0.04 4.32 4.25 1bosH1 THR 2351 HG23 -0.07 0.00 -0.15 -0.04 1.22 0.96 1bosH1 ILE 2352 H -0.18 0.50 0.23 -0.55 8.25 8.25 1bosH1 ILE 2352 HA -0.21 0.27 1.00 -0.75 4.18 4.49 1bosH1 ILE 2352 HB -0.31 -0.05 0.08 -0.04 1.89 1.56 1bosH1 ILE 2352 HG12 -0.55 0.05 -0.11 -0.04 1.49 0.85 1bosH1 ILE 2352 HG13 -0.33 -0.07 -0.34 -0.04 1.21 0.43 1bosH1 ILE 2352 HG23 -0.55 0.01 -0.23 -0.04 0.93 0.11 1bosH1 ILE 2352 HD13 -0.72 -0.00 -0.19 -0.04 0.88 -0.08 1bosH1 LYS 2353 H -0.07 0.51 0.16 -0.55 8.42 8.47 1bosH1 LYS 2353 HA -0.05 0.23 0.84 -0.75 4.32 4.58 1bosH1 LYS 2353 HB2 -0.02 -0.13 0.05 -0.04 1.87 1.72 1bosH1 LYS 2353 HB3 -0.02 0.15 -0.24 -0.04 1.79 1.64 1bosH1 LYS 2353 HG2 -0.04 0.06 -0.34 -0.04 1.46 1.11 1bosH1 LYS 2353 HG3 -0.06 -0.16 -0.41 -0.04 1.46 0.80 1bosH1 LYS 2353 HD2 -0.04 -0.07 -0.16 -0.04 1.69 1.38 1bosH1 LYS 2353 HD3 -0.02 -0.08 -0.13 -0.04 1.68 1.41 1bosH1 LYS 2353 HE2 -0.01 -0.08 -0.06 -0.04 2.99 2.79 1bosH1 LYS 2353 HE3 -0.02 0.30 -0.03 -0.04 2.99 3.21 1bosH1 THR 2354 H -0.03 0.56 0.07 -0.55 8.28 8.32 1bosH1 THR 2354 HA -0.00 -0.01 0.41 -0.75 4.39 4.03 1bosH1 THR 2354 HB 0.03 0.04 -0.10 -0.04 4.32 4.25 1bosH1 THR 2354 HG23 -0.06 0.00 -0.40 -0.04 1.22 0.72 1bosH1 ASN 2355 H -0.00 0.13 0.14 -0.55 8.53 8.25 1bosH1 ASN 2355 HA 0.00 0.23 0.83 -0.75 4.76 5.08 1bosH1 ASN 2355 HB2 0.01 -0.03 0.10 -0.04 2.88 2.93 1bosH1 ASN 2355 HB3 0.02 0.02 0.11 -0.04 2.79 2.91 1bosH1 ASN 2355 HD21 0.00 0.02 0.03 -0.04 7.03 7.05 1bosH1 ASN 2355 HD22 0.01 0.04 0.10 -0.04 7.74 7.85 1bosH1 ALA 2356 H -0.02 0.11 -0.10 -0.55 8.40 7.84 1bosH1 ALA 2356 HA 0.08 0.18 0.63 -0.75 4.34 4.48 1bosH1 ALA 2356 HB3 -0.08 0.03 0.20 -0.04 1.41 1.53 1bosH1 CYS 2357 H 0.01 0.39 -0.54 -0.55 8.50 7.81 1bosH1 CYS 2357 HA -0.10 0.07 0.44 -0.75 4.58 4.24 1bosH1 CYS 2357 HB2 -0.03 0.15 -0.02 -0.04 2.97 3.04 1bosH1 CYS 2357 HB3 0.01 0.01 0.16 -0.04 2.97 3.11 1bosH1 HIS 2358 H -0.33 0.60 0.18 -0.55 8.41 8.31 1bosH1 HIS 2358 HA 0.01 0.11 0.62 -0.75 4.63 4.61 1bosH1 HIS 2358 HB2 0.02 -0.02 0.05 -0.04 3.26 3.27 1bosH1 HIS 2358 HB3 0.01 0.08 -0.27 -0.04 3.20 2.98 1bosH1 HIS 2358 HD2 0.02 0.01 -0.28 -0.04 6.97 6.67 1bosH1 HIS 2358 HE1 0.07 0.01 -0.18 -0.04 7.75 7.61 1bosH1 ASN 2359 H 0.13 0.13 0.17 -0.55 8.53 8.40 1bosH1 ASN 2359 HA 0.05 0.08 0.55 -0.75 4.76 4.69 1bosH1 ASN 2359 HB2 0.08 -0.00 0.18 -0.04 2.88 3.11 1bosH1 ASN 2359 HB3 0.07 0.03 0.08 -0.04 2.79 2.93 1bosH1 ASN 2359 HD21 0.03 0.13 0.11 -0.04 7.03 7.26 1bosH1 ASN 2359 HD22 0.05 -0.01 0.12 -0.04 7.74 7.85 1bosH1 GLY 2360 H 0.09 0.66 0.42 -0.55 8.43 9.06 1bosH1 GLY 2360 HA2 0.14 -0.05 0.33 -0.51 4.01 3.92 1bosH1 GLY 2360 HA3 0.14 0.08 0.64 -0.51 4.01 4.37 1bosH1 GLY 2361 H -0.05 0.44 0.01 -0.55 8.43 8.29 1bosH1 GLY 2361 HA2 -0.03 -0.02 0.50 -0.51 4.01 3.94 1bosH1 GLY 2361 HA3 -0.34 0.32 0.46 -0.51 4.01 3.95 1bosH1 GLY 2362 H -0.04 0.06 0.26 -0.55 8.43 8.16 1bosH1 GLY 2362 HA2 -0.93 0.31 0.99 -0.51 4.01 3.88 1bosH1 GLY 2362 HA3 -0.63 -0.05 0.39 -0.51 4.01 3.21 1bosH1 PHE 2363 H -0.59 0.47 0.44 -0.55 8.34 8.11 1bosH1 PHE 2363 HA -0.14 0.09 0.72 -0.75 4.62 4.53 1bosH1 PHE 2363 HB2 -0.10 0.04 0.08 -0.04 3.15 3.13 1bosH1 PHE 2363 HB3 -0.14 0.07 -0.29 -0.04 3.06 2.66 1bosH1 PHE 2363 HD2 -0.12 0.02 -0.32 -0.04 7.28 6.82 1bosH1 PHE 2363 HE2 -0.02 0.01 -0.38 -0.04 7.38 6.94 1bosH1 PHE 2363 HZ 0.05 0.00 -0.23 -0.04 7.32 7.10 1bosH1 SER 2364 H 0.08 0.06 0.28 -0.55 8.46 8.34 1bosH1 SER 2364 HA -0.21 0.10 0.59 -0.75 4.49 4.22 1bosH1 SER 2364 HB2 -0.06 -0.02 0.15 -0.04 3.95 3.98 1bosH1 SER 2364 HB3 -0.11 0.01 -0.04 -0.04 3.93 3.75 1bosH1 GLU 2365 H 0.11 0.08 0.27 -0.55 8.60 8.51 1bosH1 GLU 2365 HA 0.04 0.16 0.88 -0.75 4.29 4.62 1bosH1 GLU 2365 HB2 0.02 0.11 0.25 -0.04 2.09 2.42 1bosH1 GLU 2365 HB3 0.00 0.05 0.03 -0.04 1.99 2.04 1bosH1 GLU 2365 HG2 0.01 0.05 -0.00 -0.04 2.34 2.36 1bosH1 GLU 2365 HG3 0.02 -0.14 -0.06 -0.04 2.34 2.12 1bosH1 VAL 2366 H 0.00 0.31 0.20 -0.55 8.24 8.20 1bosH1 VAL 2366 HA -0.18 0.29 0.98 -0.75 4.13 4.46 1bosH1 VAL 2366 HB -0.37 -0.03 -0.05 -0.04 2.12 1.63 1bosH1 VAL 2366 HG13 -0.58 0.02 -0.18 -0.04 0.97 0.19 1bosH1 VAL 2366 HG23 0.16 0.01 -0.34 -0.04 0.95 0.73 1bosH1 ILE 2367 H -0.22 0.58 0.31 -0.55 8.25 8.37 1bosH1 ILE 2367 HA -0.07 0.15 0.84 -0.75 4.18 4.34 1bosH1 ILE 2367 HB -0.09 -0.07 0.16 -0.04 1.89 1.85 1bosH1 ILE 2367 HG12 -0.02 0.05 -0.02 -0.04 1.49 1.45 1bosH1 ILE 2367 HG13 -0.07 -0.05 -0.19 -0.04 1.21 0.87 1bosH1 ILE 2367 HG23 -0.01 0.01 -0.12 -0.04 0.93 0.77 1bosH1 ILE 2367 HD13 -0.03 0.00 -0.05 -0.04 0.88 0.76 1bosH1 PHE 2368 H 0.17 0.20 0.09 -0.55 8.34 8.25 1bosH1 PHE 2368 HA 0.00 0.23 0.91 -0.75 4.62 5.01 1bosH1 PHE 2368 HB2 0.01 -0.02 0.13 -0.04 3.15 3.23 1bosH1 PHE 2368 HB3 0.01 0.06 -0.00 -0.04 3.06 3.09 1bosH1 PHE 2368 HD2 0.02 0.03 -0.07 -0.04 7.28 7.22 1bosH1 PHE 2368 HE2 0.04 0.01 -0.17 -0.04 7.38 7.22 1bosH1 PHE 2368 HZ 0.06 -0.05 -0.14 -0.04 7.32 7.15 1bosH1 ARG 2369 H 0.06 0.65 0.14 -0.55 8.46 8.76 1bosH1 ARG 2369 HA 0.07 0.21 0.45 -0.75 4.34 4.31 1bosH1 ARG 2369 HB2 0.02 0.01 0.08 -0.04 1.90 1.97 1bosH1 ARG 2369 HB3 0.03 0.05 0.01 -0.04 1.80 1.86 1bosH1 ARG 2369 HG2 0.00 -0.01 -0.18 -0.04 1.67 1.44 1bosH1 ARG 2369 HG3 0.01 -0.00 -0.03 -0.04 1.67 1.60 1bosH1 ARG 2369 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 1bosH1 ARG 2369 HD3 0.01 0.02 -0.04 -0.04 3.22 3.17