============================================================================= 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 ============================================================================= 2ovmB1 LEU 2263 HA 0.00 -0.02 0.22 -0.75 4.35 3.80 2ovmB1 LEU 2263 HB2 0.00 0.04 -0.03 -0.04 1.64 1.61 2ovmB1 LEU 2263 HB3 0.00 -0.03 0.06 -0.04 1.64 1.64 2ovmB1 LEU 2263 HG 0.00 0.01 0.05 -0.04 1.64 1.67 2ovmB1 LEU 2263 HD13 0.00 0.02 0.01 -0.04 0.93 0.91 2ovmB1 LEU 2263 HD23 0.00 0.01 0.04 -0.04 0.89 0.90 2ovmB1 GLU 2264 H 0.00 0.32 0.11 -0.55 8.60 8.49 2ovmB1 GLU 2264 HA 0.00 0.06 0.32 -0.75 4.29 3.91 2ovmB1 GLU 2264 HB2 0.00 0.04 0.12 -0.04 2.09 2.21 2ovmB1 GLU 2264 HB3 0.00 0.01 0.11 -0.04 1.99 2.07 2ovmB1 GLU 2264 HG2 0.00 0.00 -0.27 -0.04 2.34 2.03 2ovmB1 GLU 2264 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 2ovmB1 ASP 2265 H 0.00 0.11 -0.44 -0.55 8.40 7.52 2ovmB1 ASP 2265 HA 0.00 0.15 0.59 -0.75 4.63 4.62 2ovmB1 ASP 2265 HB2 0.00 -0.00 0.04 -0.04 2.71 2.70 2ovmB1 ASP 2265 HB3 0.00 0.04 -0.03 -0.04 2.70 2.66 2ovmB1 ILE 2266 H 0.00 0.31 -0.10 -0.55 8.25 7.91 2ovmB1 ILE 2266 HA 0.00 0.10 0.58 -0.75 4.18 4.11 2ovmB1 ILE 2266 HB 0.00 0.10 0.17 -0.04 1.89 2.13 2ovmB1 ILE 2266 HG12 0.00 0.02 0.01 -0.04 1.49 1.48 2ovmB1 ILE 2266 HG13 0.00 -0.11 0.04 -0.04 1.21 1.09 2ovmB1 ILE 2266 HG23 0.00 0.00 -0.04 -0.04 0.93 0.85 2ovmB1 ILE 2266 HD13 0.00 0.01 0.04 -0.04 0.88 0.89 2ovmB1 ILE 2267 H 0.00 0.67 0.02 -0.55 8.25 8.39 2ovmB1 ILE 2267 HA 0.00 0.07 0.44 -0.75 4.18 3.94 2ovmB1 ILE 2267 HB 0.00 0.04 -0.02 -0.04 1.89 1.86 2ovmB1 ILE 2267 HG12 0.00 0.01 0.00 -0.04 1.49 1.46 2ovmB1 ILE 2267 HG13 0.00 -0.04 -0.04 -0.04 1.21 1.09 2ovmB1 ILE 2267 HG23 0.00 0.00 0.05 -0.04 0.93 0.94 2ovmB1 ILE 2267 HD13 0.00 -0.01 -0.09 -0.04 0.88 0.75 2ovmB1 ARG 2268 H 0.00 0.04 -1.08 -0.55 8.46 6.87 2ovmB1 ARG 2268 HA 0.00 0.17 0.85 -0.75 4.34 4.60 2ovmB1 ARG 2268 HB2 0.00 0.21 0.09 -0.04 1.90 2.16 2ovmB1 ARG 2268 HB3 0.00 0.05 0.14 -0.04 1.80 1.94 2ovmB1 ARG 2268 HG2 0.00 -0.03 -0.11 -0.04 1.67 1.49 2ovmB1 ARG 2268 HG3 0.00 -0.02 0.03 -0.04 1.67 1.64 2ovmB1 ARG 2268 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 2ovmB1 ARG 2268 HD3 0.00 -0.01 -0.06 -0.04 3.22 3.11 2ovmB1 LYS 2269 H 0.00 0.35 0.03 -0.55 8.42 8.24 2ovmB1 LYS 2269 HA 0.00 0.10 0.52 -0.75 4.32 4.19 2ovmB1 ALA 2270 H 0.00 0.16 -0.35 -0.55 8.40 7.67 2ovmB1 ALA 2270 HA 0.00 0.10 0.48 -0.75 4.34 4.16 2ovmB1 ALA 2270 HB3 0.00 0.01 0.03 -0.04 1.41 1.40 2ovmB1 LEU 2271 H 0.00 0.13 -0.37 -0.55 8.37 7.59 2ovmB1 LEU 2271 HA 0.00 0.05 0.39 -0.75 4.35 4.04 2ovmB1 LEU 2271 HB2 0.00 0.08 0.14 -0.04 1.64 1.82 2ovmB1 LEU 2271 HB3 0.00 -0.01 -0.03 -0.04 1.64 1.57 2ovmB1 LEU 2271 HG 0.00 -0.04 0.05 -0.04 1.64 1.61 2ovmB1 LEU 2271 HD13 0.00 0.06 0.10 -0.04 0.93 1.05 2ovmB1 LEU 2271 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 2ovmB1 MET 2272 H 0.00 0.22 -0.42 -0.55 8.47 7.73 2ovmB1 MET 2272 HA 0.00 0.15 0.56 -0.75 4.52 4.48 2ovmB1 MET 2272 HB2 0.00 0.02 0.08 -0.04 2.15 2.21 2ovmB1 MET 2272 HB3 0.00 -0.05 0.15 -0.04 2.03 2.09 2ovmB1 MET 2272 HG2 0.00 -0.05 -0.10 -0.04 2.63 2.44 2ovmB1 MET 2272 HG3 0.00 0.35 0.11 -0.04 2.56 2.98 2ovmB1 MET 2272 HE3 0.00 -0.01 -0.00 -0.04 2.10 2.04 2ovmB1 GLY 2273 H 0.00 0.30 -0.78 -0.55 8.43 7.40 2ovmB1 GLY 2273 HA2 0.00 0.18 0.68 -0.51 4.01 4.36 2ovmB1 GLY 2273 HA3 0.00 0.07 0.12 -0.51 4.01 3.68