============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h52M1 ASP 2265 HA 0.00 0.05 0.19 -0.75 4.63 4.11 3h52M1 ASP 2265 HB2 0.00 -0.08 0.11 -0.04 2.71 2.69 3h52M1 ASP 2265 HB3 0.00 0.09 0.08 -0.04 2.70 2.83 3h52M1 ILE 2266 H 0.00 0.17 0.11 -0.55 8.25 7.98 3h52M1 ILE 2266 HA 0.00 0.09 0.21 -0.75 4.18 3.73 3h52M1 ILE 2267 H 0.00 0.04 -0.31 -0.55 8.25 7.42 3h52M1 ILE 2267 HA 0.00 0.16 0.64 -0.75 4.18 4.23 3h52M1 ILE 2267 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 3h52M1 ILE 2267 HG12 0.00 0.04 -0.05 -0.04 1.49 1.44 3h52M1 ILE 2267 HG13 0.00 -0.08 -0.00 -0.04 1.21 1.09 3h52M1 ILE 2267 HG23 0.00 0.02 -0.07 -0.04 0.93 0.84 3h52M1 ILE 2267 HD13 0.00 0.02 -0.01 -0.04 0.88 0.84 3h52M1 ARG 2268 H 0.00 0.10 -0.05 -0.55 8.46 7.96 3h52M1 ARG 2268 HA 0.00 0.03 0.55 -0.75 4.34 4.17 3h52M1 ARG 2268 HB2 0.00 0.15 0.14 -0.04 1.90 2.15 3h52M1 ARG 2268 HB3 0.00 0.06 -0.04 -0.04 1.80 1.77 3h52M1 ARG 2268 HG2 0.00 -0.09 0.03 -0.04 1.67 1.57 3h52M1 ARG 2268 HG3 0.00 0.03 0.03 -0.04 1.67 1.69 3h52M1 ARG 2268 HD2 0.00 0.04 0.02 -0.04 3.22 3.24 3h52M1 ARG 2268 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 3h52M1 LYS 2269 H 0.00 0.91 -0.04 -0.55 8.42 8.74 3h52M1 LYS 2269 HA 0.00 0.09 0.30 -0.75 4.32 3.95 3h52M1 LYS 2269 HB2 0.00 0.16 -0.18 -0.04 1.87 1.81 3h52M1 LYS 2269 HB3 0.00 0.06 -0.06 -0.04 1.79 1.75 3h52M1 LYS 2269 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 3h52M1 LYS 2269 HG3 0.00 -0.05 -0.09 -0.04 1.46 1.28 3h52M1 LYS 2269 HD2 0.00 0.09 -0.23 -0.04 1.69 1.52 3h52M1 LYS 2269 HD3 0.00 -0.06 -0.04 -0.04 1.68 1.54 3h52M1 LYS 2269 HE2 0.00 -0.06 -0.05 -0.04 2.99 2.84 3h52M1 LYS 2269 HE3 0.00 0.06 -0.09 -0.04 2.99 2.91 3h52M1 ALA 2270 H 0.00 0.31 -0.40 -0.55 8.40 7.76 3h52M1 ALA 2270 HA 0.00 0.06 0.16 -0.75 4.34 3.80 3h52M1 ALA 2270 HB3 0.00 -0.02 0.10 -0.04 1.41 1.45 3h52M1 LEU 2271 H 0.00 0.49 -0.27 -0.55 8.37 8.04 3h52M1 LEU 2271 HA 0.00 -0.01 0.35 -0.75 4.35 3.94 3h52M1 LEU 2271 HB2 0.00 0.16 0.16 -0.04 1.64 1.92 3h52M1 LEU 2271 HB3 0.00 -0.02 0.11 -0.04 1.64 1.68 3h52M1 LEU 2271 HG 0.00 -0.03 0.04 -0.04 1.64 1.61 3h52M1 LEU 2271 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 3h52M1 LEU 2271 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 3h52M1 MET 2272 H 0.00 0.47 -0.12 -0.55 8.47 8.27 3h52M1 MET 2272 HA 0.00 0.10 0.77 -0.75 4.52 4.64 3h52M1 MET 2272 HB2 0.00 -0.06 0.14 -0.04 2.15 2.19 3h52M1 MET 2272 HB3 0.00 -0.08 0.06 -0.04 2.03 1.97 3h52M1 MET 2272 HG2 0.00 -0.06 0.10 -0.04 2.63 2.62 3h52M1 MET 2272 HG3 0.00 0.27 0.14 -0.04 2.56 2.92 3h52M1 MET 2272 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 3h52M1 GLY 2273 H 0.00 0.34 -0.34 -0.55 8.43 7.89 3h52M1 GLY 2273 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 3h52M1 GLY 2273 HA3 0.00 -0.06 0.20 -0.51 4.01 3.64 3h52M1 SER 2274 H 0.00 0.51 0.36 -0.55 8.46 8.78 3h52M1 SER 2274 HA 0.00 0.17 0.02 -0.75 4.49 3.93 3h52M1 SER 2274 HB2 0.00 0.15 0.01 -0.04 3.95 4.07 3h52M1 SER 2274 HB3 0.00 -0.06 0.01 -0.04 3.93 3.84