============================================================================= 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 ============================================================================= 3h52N1 ASN 2260 HA 0.00 -0.03 0.14 -0.75 4.76 4.12 3h52N1 LEU 2261 H 0.00 0.27 0.01 -0.55 8.37 8.11 3h52N1 LEU 2261 HA 0.00 0.04 0.63 -0.75 4.35 4.26 3h52N1 GLY 2262 H 0.00 0.13 0.08 -0.55 8.43 8.09 3h52N1 GLY 2262 HA2 0.00 0.14 0.46 -0.51 4.01 4.10 3h52N1 GLY 2262 HA3 0.00 0.01 0.34 -0.51 4.01 3.85 3h52N1 LEU 2263 H 0.00 0.18 0.19 -0.55 8.37 8.20 3h52N1 LEU 2263 HA 0.00 0.16 0.47 -0.75 4.35 4.22 3h52N1 LEU 2263 HB2 0.00 0.06 0.19 -0.04 1.64 1.86 3h52N1 LEU 2263 HB3 0.00 -0.07 0.19 -0.04 1.64 1.72 3h52N1 LEU 2263 HG 0.00 0.05 0.06 -0.04 1.64 1.71 3h52N1 LEU 2263 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 3h52N1 LEU 2263 HD23 0.00 -0.01 -0.15 -0.04 0.89 0.69 3h52N1 GLU 2264 H 0.00 0.13 -0.02 -0.55 8.60 8.16 3h52N1 GLU 2264 HA 0.00 0.08 0.29 -0.75 4.29 3.90 3h52N1 GLU 2264 HB2 0.00 0.07 0.09 -0.04 2.09 2.20 3h52N1 GLU 2264 HB3 0.00 -0.01 0.11 -0.04 1.99 2.05 3h52N1 GLU 2264 HG2 0.00 -0.09 -0.09 -0.04 2.34 2.13 3h52N1 GLU 2264 HG3 0.00 0.05 -0.40 -0.04 2.34 1.95 3h52N1 ASP 2265 H 0.00 -0.01 -0.74 -0.55 8.40 7.10 3h52N1 ASP 2265 HA 0.00 0.08 0.58 -0.75 4.63 4.54 3h52N1 ASP 2265 HB2 0.00 -0.20 0.07 -0.04 2.71 2.54 3h52N1 ASP 2265 HB3 0.00 0.13 -0.04 -0.04 2.70 2.75 3h52N1 ILE 2266 H 0.00 0.55 -0.02 -0.55 8.25 8.23 3h52N1 ILE 2266 HA 0.00 0.03 0.42 -0.75 4.18 3.88 3h52N1 ILE 2266 HB 0.00 0.10 0.22 -0.04 1.89 2.16 3h52N1 ILE 2266 HG12 0.00 -0.03 0.01 -0.04 1.49 1.42 3h52N1 ILE 2266 HG13 0.00 0.17 -0.02 -0.04 1.21 1.31 3h52N1 ILE 2266 HG23 0.00 -0.01 -0.13 -0.04 0.93 0.74 3h52N1 ILE 2266 HD13 0.00 -0.02 -0.00 -0.04 0.88 0.81 3h52N1 ILE 2267 H 0.00 0.47 -0.06 -0.55 8.25 8.11 3h52N1 ILE 2267 HA 0.00 0.04 0.38 -0.75 4.18 3.84 3h52N1 ILE 2267 HB 0.00 0.02 0.09 -0.04 1.89 1.96 3h52N1 ILE 2267 HG12 0.00 0.01 -0.00 -0.04 1.49 1.46 3h52N1 ILE 2267 HG13 0.00 0.05 -0.01 -0.04 1.21 1.21 3h52N1 ILE 2267 HG23 0.00 0.01 -0.10 -0.04 0.93 0.79 3h52N1 ILE 2267 HD13 0.00 -0.02 -0.05 -0.04 0.88 0.77 3h52N1 ARG 2268 H 0.00 0.44 -0.29 -0.55 8.46 8.06 3h52N1 ARG 2268 HA 0.00 0.01 0.38 -0.75 4.34 3.98 3h52N1 ARG 2268 HB2 0.00 0.07 0.17 -0.04 1.90 2.10 3h52N1 ARG 2268 HB3 0.00 0.06 0.21 -0.04 1.80 2.03 3h52N1 ARG 2268 HG2 0.00 0.00 -0.16 -0.04 1.67 1.47 3h52N1 ARG 2268 HG3 0.00 -0.04 0.00 -0.04 1.67 1.60 3h52N1 ARG 2268 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 3h52N1 ARG 2268 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.13 3h52N1 LYS 2269 H 0.00 0.72 -0.02 -0.55 8.42 8.57 3h52N1 LYS 2269 HA 0.00 0.02 0.34 -0.75 4.32 3.93 3h52N1 LYS 2269 HB2 0.00 0.08 0.15 -0.04 1.87 2.06 3h52N1 LYS 2269 HB3 0.00 -0.10 -0.12 -0.04 1.79 1.53 3h52N1 LYS 2269 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 3h52N1 LYS 2269 HG3 0.00 0.04 0.04 -0.04 1.46 1.50 3h52N1 LYS 2269 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.56 3h52N1 LYS 2269 HD3 0.00 0.14 0.03 -0.04 1.68 1.81 3h52N1 LYS 2269 HE2 0.00 -0.06 -0.03 -0.04 2.99 2.86 3h52N1 LYS 2269 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3h52N1 ALA 2270 H 0.00 0.61 -0.32 -0.55 8.40 8.15 3h52N1 ALA 2270 HA 0.00 -0.05 0.35 -0.75 4.34 3.89 3h52N1 ALA 2270 HB3 0.00 -0.01 0.06 -0.04 1.41 1.42 3h52N1 LEU 2271 H 0.00 0.60 -0.05 -0.55 8.37 8.37 3h52N1 LEU 2271 HA 0.00 -0.04 0.34 -0.75 4.35 3.90 3h52N1 LEU 2271 HB2 0.00 0.14 0.20 -0.04 1.64 1.94 3h52N1 LEU 2271 HB3 0.00 -0.04 -0.03 -0.04 1.64 1.53 3h52N1 LEU 2271 HG 0.00 0.00 0.03 -0.04 1.64 1.63 3h52N1 LEU 2271 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 3h52N1 LEU 2271 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 3h52N1 MET 2272 H 0.00 0.21 -0.69 -0.55 8.47 7.44 3h52N1 MET 2272 HA 0.00 0.13 0.96 -0.75 4.52 4.86 3h52N1 MET 2272 HB2 0.00 0.07 0.07 -0.04 2.15 2.24 3h52N1 MET 2272 HB3 0.00 -0.02 -0.02 -0.04 2.03 1.95 3h52N1 MET 2272 HG2 0.00 -0.06 -0.03 -0.04 2.63 2.50 3h52N1 MET 2272 HG3 0.00 0.02 0.00 -0.04 2.56 2.55 3h52N1 MET 2272 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.00 3h52N1 GLY 2273 H 0.00 0.43 0.14 -0.55 8.43 8.45 3h52N1 GLY 2273 HA2 0.00 -0.04 0.57 -0.51 4.01 4.04 3h52N1 GLY 2273 HA3 0.00 -0.01 0.28 -0.51 4.01 3.76 3h52N1 SER 2274 H 0.00 0.12 0.03 -0.55 8.46 8.06 3h52N1 SER 2274 HA 0.00 0.08 0.12 -0.75 4.49 3.94 3h52N1 SER 2274 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 3h52N1 SER 2274 HB3 0.00 0.00 0.04 -0.04 3.93 3.93