============================================================================= 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 ============================================================================= 1a81H1 PRO 168 HA 0.00 -0.04 0.17 -0.51 4.44 4.06 1a81H1 PRO 168 HB2 0.00 0.01 -0.08 -0.04 2.28 2.17 1a81H1 PRO 168 HB3 0.00 -0.03 0.05 -0.04 2.02 2.00 1a81H1 PRO 168 HG2 0.00 0.00 0.02 -0.04 2.03 2.01 1a81H1 PRO 168 HG3 0.00 -0.02 0.03 -0.04 2.03 2.00 1a81H1 PRO 168 HD2 0.00 0.01 0.04 -0.04 3.68 3.69 1a81H1 PRO 168 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 1a81H1 ASP 169 H 0.00 0.25 0.03 -0.55 8.40 8.13 1a81H1 ASP 169 HA 0.00 0.11 0.32 -0.75 4.63 4.31 1a81H1 ASP 169 HB2 0.00 0.16 -0.16 -0.04 2.71 2.67 1a81H1 ASP 169 HB3 0.00 -0.03 -0.07 -0.04 2.70 2.55 1a81H1 GLU 171 HA 0.00 -0.04 0.24 -0.75 4.29 3.73 1a81H1 GLU 171 HB2 0.00 -0.04 0.12 -0.04 2.09 2.13 1a81H1 GLU 171 HB3 0.00 -0.05 0.04 -0.04 1.99 1.94 1a81H1 GLU 171 HG2 0.00 -0.07 0.00 -0.04 2.34 2.23 1a81H1 GLU 171 HG3 0.00 0.26 -0.06 -0.04 2.34 2.50 1a81H1 PRO 172 HA 0.00 0.06 0.61 -0.51 4.44 4.60 1a81H1 PRO 172 HB2 0.00 0.08 0.04 -0.04 2.28 2.35 1a81H1 PRO 172 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1a81H1 PRO 172 HG2 0.00 0.00 -0.06 -0.04 2.03 1.93 1a81H1 PRO 172 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1a81H1 PRO 172 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1a81H1 PRO 172 HD3 0.00 0.11 0.13 -0.04 3.65 3.85 1a81H1 ILE 173 H 0.00 0.08 0.17 -0.55 8.25 7.95 1a81H1 ILE 173 HA 0.00 0.18 0.65 -0.75 4.18 4.26 1a81H1 ILE 173 HB 0.00 -0.04 0.08 -0.04 1.89 1.90 1a81H1 ILE 173 HG12 0.00 0.07 -0.05 -0.04 1.49 1.46 1a81H1 ILE 173 HG13 0.00 0.03 -0.02 -0.04 1.21 1.18 1a81H1 ILE 173 HG23 0.00 -0.04 -0.32 -0.04 0.93 0.54 1a81H1 ILE 173 HD13 0.00 0.00 -0.03 -0.04 0.88 0.81 1a81H1 ARG 174 H 0.00 0.21 0.03 -0.55 8.46 8.15 1a81H1 ARG 174 HA 0.00 0.13 0.68 -0.75 4.34 4.39 1a81H1 ARG 174 HB2 0.00 0.05 0.15 -0.04 1.90 2.05 1a81H1 ARG 174 HB3 0.00 -0.05 0.10 -0.04 1.80 1.81 1a81H1 ARG 174 HG2 0.00 -0.02 0.00 -0.04 1.67 1.61 1a81H1 ARG 174 HG3 0.00 0.05 -0.05 -0.04 1.67 1.63 1a81H1 ARG 174 HD2 0.00 0.06 -0.02 -0.04 3.22 3.22 1a81H1 ARG 174 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1a81H1 LYS 175 H 0.00 0.34 -0.02 -0.55 8.42 8.19 1a81H1 LYS 175 HA 0.00 0.06 0.26 -0.75 4.32 3.89 1a81H1 LYS 175 HB2 0.00 0.05 -0.07 -0.04 1.87 1.81 1a81H1 LYS 175 HB3 0.00 0.04 0.07 -0.04 1.79 1.86 1a81H1 LYS 175 HG2 0.00 0.04 0.05 -0.04 1.46 1.51 1a81H1 LYS 175 HG3 0.00 0.11 0.13 -0.04 1.46 1.67 1a81H1 LYS 175 HD2 0.00 -0.97 0.02 -0.04 1.69 0.69 1a81H1 LYS 175 HD3 0.00 0.10 0.03 -0.04 1.68 1.77 1a81H1 LYS 175 HE2 0.00 -0.12 0.19 -0.04 2.99 3.01 1a81H1 LYS 175 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 1a81H1 GLY 176 H 0.00 0.06 -0.25 -0.55 8.43 7.69 1a81H1 GLY 176 HA2 0.00 0.02 0.29 -0.51 4.01 3.82 1a81H1 GLY 176 HA3 0.00 -0.00 0.26 -0.51 4.01 3.76 1a81H1 GLN 177 H 0.00 0.53 -0.70 -0.55 8.47 7.76 1a81H1 GLN 177 HA 0.00 0.18 0.94 -0.75 4.36 4.73 1a81H1 GLN 177 HB2 0.00 0.07 0.07 -0.04 2.15 2.24 1a81H1 GLN 177 HB3 0.00 -0.04 0.19 -0.04 2.02 2.12 1a81H1 GLN 177 HG2 0.00 -0.04 0.03 -0.04 2.40 2.35 1a81H1 GLN 177 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 1a81H1 GLN 177 HE21 0.00 -0.03 -0.07 -0.04 6.97 6.83 1a81H1 GLN 177 HE22 0.00 0.00 -0.04 -0.04 7.69 7.61 1a81H1 ARG 178 H 0.00 0.37 -0.01 -0.55 8.46 8.27 1a81H1 ARG 178 HA 0.00 0.26 1.30 -0.75 4.34 5.15 1a81H1 ARG 178 HB2 0.00 -0.03 -0.18 -0.04 1.90 1.65 1a81H1 ARG 178 HB3 0.00 -0.00 -0.04 -0.04 1.80 1.72 1a81H1 ARG 178 HG2 0.00 -0.07 -0.08 -0.04 1.67 1.47 1a81H1 ARG 178 HG3 0.00 0.00 -0.08 -0.04 1.67 1.55 1a81H1 ARG 178 HD2 0.00 0.56 0.21 -0.04 3.22 3.95 1a81H1 ARG 178 HD3 0.00 -0.07 0.05 -0.04 3.22 3.16 1a81H1 ASP 179 H 0.00 0.17 0.11 -0.55 8.40 8.12 1a81H1 ASP 179 HA 0.00 0.05 0.55 -0.75 4.63 4.47 1a81H1 ASP 179 HB2 0.00 -0.03 0.23 -0.04 2.71 2.87 1a81H1 ASP 179 HB3 0.00 0.07 0.10 -0.04 2.70 2.83 1a81H1 LEU 180 H 0.00 0.20 0.15 -0.55 8.37 8.18 1a81H1 LEU 180 HA 0.00 0.08 0.27 -0.75 4.35 3.95 1a81H1 LEU 180 HB2 0.00 -0.00 0.11 -0.04 1.64 1.70 1a81H1 LEU 180 HB3 0.00 0.03 0.10 -0.04 1.64 1.73 1a81H1 LEU 180 HG 0.00 0.15 0.01 -0.04 1.64 1.76 1a81H1 LEU 180 HD13 0.00 -0.01 0.02 -0.04 0.93 0.89 1a81H1 LEU 180 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 1a81H1 SER 182 HA 0.00 -0.08 0.24 -0.75 4.49 3.90 1a81H1 SER 182 HB2 0.00 -0.02 -0.07 -0.04 3.95 3.82 1a81H1 SER 182 HB3 0.00 0.00 0.04 -0.04 3.93 3.93 1a81H1 GLY 183 H 0.00 0.15 0.14 -0.55 8.43 8.17 1a81H1 GLY 183 HA2 0.00 0.20 1.05 -0.51 4.01 4.75 1a81H1 GLY 183 HA3 0.00 -0.00 0.31 -0.51 4.01 3.81 1a81H1 LEU 184 H 0.00 0.07 0.14 -0.55 8.37 8.03 1a81H1 LEU 184 HA 0.00 0.00 0.40 -0.75 4.35 4.00 1a81H1 LEU 184 HB2 0.00 0.01 0.11 -0.04 1.64 1.72 1a81H1 LEU 184 HB3 0.00 -0.06 0.07 -0.04 1.64 1.62 1a81H1 LEU 184 HG 0.00 0.03 0.04 -0.04 1.64 1.67 1a81H1 LEU 184 HD13 0.00 0.00 0.03 -0.04 0.93 0.92 1a81H1 LEU 184 HD23 0.00 -0.03 0.00 -0.04 0.89 0.83 1a81H1 ASN 185 H 0.00 0.05 0.08 -0.55 8.53 8.11 1a81H1 ASN 185 HA 0.00 0.03 0.16 -0.75 4.76 4.20 1a81H1 ASN 185 HB2 0.00 -0.03 0.11 -0.04 2.88 2.92 1a81H1 ASN 185 HB3 0.00 0.25 0.39 -0.04 2.79 3.39 1a81H1 ASN 185 HD21 0.00 -0.07 -0.05 -0.04 7.03 6.87 1a81H1 ASN 185 HD22 0.00 0.49 -0.04 -0.04 7.74 8.14