============================================================================= 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 ============================================================================= 1a81B1 PRO 168 HA 0.00 -0.05 0.20 -0.51 4.44 4.09 1a81B1 PRO 168 HB2 0.00 0.04 -0.07 -0.04 2.28 2.20 1a81B1 PRO 168 HB3 0.00 -0.03 0.03 -0.04 2.02 1.98 1a81B1 PRO 168 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 1a81B1 PRO 168 HG3 0.00 -0.02 0.03 -0.04 2.03 2.00 1a81B1 PRO 168 HD2 0.00 0.01 0.05 -0.04 3.68 3.70 1a81B1 PRO 168 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 1a81B1 ASP 169 H 0.00 0.21 0.04 -0.55 8.40 8.10 1a81B1 ASP 169 HA 0.00 0.09 0.24 -0.75 4.63 4.21 1a81B1 ASP 169 HB2 0.00 0.19 -0.17 -0.04 2.71 2.69 1a81B1 ASP 169 HB3 0.00 -0.03 -0.04 -0.04 2.70 2.59 1a81B1 GLU 171 HA 0.00 -0.05 0.27 -0.75 4.29 3.76 1a81B1 GLU 171 HB2 0.00 -0.05 0.10 -0.04 2.09 2.11 1a81B1 GLU 171 HB3 0.00 -0.03 0.06 -0.04 1.99 1.97 1a81B1 GLU 171 HG2 0.00 -0.01 -0.01 -0.04 2.34 2.28 1a81B1 GLU 171 HG3 0.00 0.11 0.06 -0.04 2.34 2.47 1a81B1 PRO 172 HA 0.00 0.07 0.59 -0.51 4.44 4.60 1a81B1 PRO 172 HB2 0.00 0.07 0.05 -0.04 2.28 2.36 1a81B1 PRO 172 HB3 0.00 -0.02 0.12 -0.04 2.02 2.08 1a81B1 PRO 172 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1a81B1 PRO 172 HG3 0.00 0.02 0.07 -0.04 2.03 2.08 1a81B1 PRO 172 HD2 0.00 0.10 0.16 -0.04 3.68 3.90 1a81B1 PRO 172 HD3 0.00 0.11 0.20 -0.04 3.65 3.92 1a81B1 ILE 173 H 0.00 0.02 0.12 -0.55 8.25 7.84 1a81B1 ILE 173 HA 0.00 0.32 0.84 -0.75 4.18 4.58 1a81B1 ILE 173 HB 0.00 -0.09 0.09 -0.04 1.89 1.85 1a81B1 ILE 173 HG12 0.00 0.11 -0.11 -0.04 1.49 1.45 1a81B1 ILE 173 HG13 0.00 -0.03 0.09 -0.04 1.21 1.22 1a81B1 ILE 173 HG23 0.00 -0.06 0.05 -0.04 0.93 0.88 1a81B1 ILE 173 HD13 0.00 0.01 -0.00 -0.04 0.88 0.85 1a81B1 ARG 174 H 0.00 0.17 0.01 -0.55 8.46 8.08 1a81B1 ARG 174 HA 0.00 0.15 0.69 -0.75 4.34 4.42 1a81B1 ARG 174 HB2 0.00 -0.00 0.16 -0.04 1.90 2.01 1a81B1 ARG 174 HB3 0.00 0.01 0.11 -0.04 1.80 1.88 1a81B1 ARG 174 HG2 0.00 0.15 -0.29 -0.04 1.67 1.49 1a81B1 ARG 174 HG3 0.00 -0.19 -0.55 -0.04 1.67 0.90 1a81B1 ARG 174 HD2 0.00 0.06 -0.06 -0.04 3.22 3.17 1a81B1 ARG 174 HD3 0.00 -0.02 -0.02 -0.04 3.22 3.14 1a81B1 LYS 175 H 0.00 0.16 -0.05 -0.55 8.42 7.98 1a81B1 LYS 175 HA 0.00 0.05 0.29 -0.75 4.32 3.91 1a81B1 LYS 175 HB2 0.00 0.06 -0.06 -0.04 1.87 1.83 1a81B1 LYS 175 HB3 0.00 0.05 0.05 -0.04 1.79 1.85 1a81B1 LYS 175 HG2 0.00 0.06 0.00 -0.04 1.46 1.48 1a81B1 LYS 175 HG3 0.00 -0.02 0.03 -0.04 1.46 1.42 1a81B1 LYS 175 HD2 0.00 -0.23 -0.13 -0.04 1.69 1.28 1a81B1 LYS 175 HD3 0.00 0.07 -0.02 -0.04 1.68 1.69 1a81B1 LYS 175 HE2 0.00 -0.11 -0.00 -0.04 2.99 2.84 1a81B1 LYS 175 HE3 0.00 0.05 -0.01 -0.04 2.99 2.99 1a81B1 GLY 176 H 0.00 0.07 -0.13 -0.55 8.43 7.82 1a81B1 GLY 176 HA2 0.00 0.03 0.38 -0.51 4.01 3.90 1a81B1 GLY 176 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1a81B1 GLN 177 H 0.00 0.35 -0.21 -0.55 8.47 8.06 1a81B1 GLN 177 HA 0.00 0.08 0.50 -0.75 4.36 4.19 1a81B1 GLN 177 HB2 0.00 0.07 0.14 -0.04 2.15 2.32 1a81B1 GLN 177 HB3 0.00 -0.02 0.24 -0.04 2.02 2.20 1a81B1 GLN 177 HG2 0.00 -0.02 0.06 -0.04 2.40 2.40 1a81B1 GLN 177 HG3 0.00 0.01 0.02 -0.04 2.39 2.38 1a81B1 GLN 177 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 1a81B1 GLN 177 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 1a81B1 ARG 178 H 0.00 0.41 -0.30 -0.55 8.46 8.02 1a81B1 ARG 178 HA 0.00 0.13 1.26 -0.75 4.34 4.97 1a81B1 ARG 178 HB2 0.00 0.05 0.06 -0.04 1.90 1.97 1a81B1 ARG 178 HB3 0.00 0.01 -0.06 -0.04 1.80 1.70 1a81B1 ARG 178 HG2 0.00 0.10 -0.44 -0.04 1.67 1.29 1a81B1 ARG 178 HG3 0.00 0.16 -0.22 -0.04 1.67 1.57 1a81B1 ARG 178 HD2 0.00 0.00 -0.06 -0.04 3.22 3.12 1a81B1 ARG 178 HD3 0.00 -0.13 -0.08 -0.04 3.22 2.97 1a81B1 ASP 179 H 0.00 0.13 0.15 -0.55 8.40 8.13 1a81B1 ASP 179 HA 0.00 0.00 0.41 -0.75 4.63 4.29 1a81B1 ASP 179 HB2 0.00 -0.01 0.09 -0.04 2.71 2.75 1a81B1 ASP 179 HB3 0.00 0.05 0.03 -0.04 2.70 2.74 1a81B1 LEU 180 H 0.00 0.09 0.13 -0.55 8.37 8.04 1a81B1 LEU 180 HA 0.00 0.21 0.63 -0.75 4.35 4.43 1a81B1 LEU 180 HB2 0.00 -0.02 0.12 -0.04 1.64 1.70 1a81B1 LEU 180 HB3 0.00 0.05 0.11 -0.04 1.64 1.76 1a81B1 LEU 180 HG 0.00 0.08 -0.10 -0.04 1.64 1.57 1a81B1 LEU 180 HD13 0.00 -0.01 0.02 -0.04 0.93 0.91 1a81B1 LEU 180 HD23 0.00 -0.00 0.03 -0.04 0.89 0.87 1a81B1 SER 182 HA 0.00 -0.11 0.29 -0.75 4.49 3.92 1a81B1 SER 182 HB2 0.00 -0.03 0.13 -0.04 3.95 4.01 1a81B1 SER 182 HB3 0.00 0.07 -0.07 -0.04 3.93 3.89 1a81B1 GLY 183 H 0.00 0.08 0.14 -0.55 8.43 8.10 1a81B1 GLY 183 HA2 0.00 0.18 0.92 -0.51 4.01 4.60 1a81B1 GLY 183 HA3 0.00 -0.02 0.35 -0.51 4.01 3.83 1a81B1 LEU 184 H 0.00 0.04 0.13 -0.55 8.37 7.99 1a81B1 LEU 184 HA 0.00 0.14 0.44 -0.75 4.35 4.17 1a81B1 LEU 184 HB2 0.00 -0.01 0.09 -0.04 1.64 1.68 1a81B1 LEU 184 HB3 0.00 -0.10 0.13 -0.04 1.64 1.63 1a81B1 LEU 184 HG 0.00 0.01 0.07 -0.04 1.64 1.68 1a81B1 LEU 184 HD13 0.00 -0.00 0.03 -0.04 0.93 0.92 1a81B1 LEU 184 HD23 0.00 0.02 -0.03 -0.04 0.89 0.84 1a81B1 ASN 185 H 0.00 0.04 0.06 -0.55 8.53 8.09 1a81B1 ASN 185 HA 0.00 0.03 0.16 -0.75 4.76 4.19 1a81B1 ASN 185 HB2 0.00 -0.05 0.11 -0.04 2.88 2.90 1a81B1 ASN 185 HB3 0.00 0.20 0.24 -0.04 2.79 3.19 1a81B1 ASN 185 HD21 0.00 -0.09 -0.07 -0.04 7.03 6.83 1a81B1 ASN 185 HD22 0.00 0.66 -0.30 -0.04 7.74 8.05