============================================================================= 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 ============================================================================= 3hsvM1 ASP 171 HA 0.00 0.00 0.22 -0.75 4.63 4.10 3hsvM1 ASP 171 HB2 0.00 0.00 -0.02 -0.04 2.71 2.65 3hsvM1 ASP 171 HB3 0.00 0.00 -0.04 -0.04 2.70 2.62 3hsvM1 SER 172 H 0.00 0.24 0.16 -0.55 8.46 8.31 3hsvM1 SER 172 HA 0.00 0.18 0.82 -0.75 4.49 4.74 3hsvM1 SER 172 HB2 0.00 0.06 -0.01 -0.04 3.95 3.95 3hsvM1 SER 172 HB3 0.00 0.08 0.10 -0.04 3.93 4.07 3hsvM1 THR 173 H 0.00 0.16 0.13 -0.55 8.28 8.02 3hsvM1 THR 173 HA 0.00 0.19 0.70 -0.75 4.39 4.52 3hsvM1 THR 173 HB 0.00 0.01 0.15 -0.04 4.32 4.44 3hsvM1 THR 173 HG23 0.00 0.01 -0.04 -0.04 1.22 1.15 3hsvM1 THR 174 H 0.00 0.08 -0.16 -0.55 8.28 7.65 3hsvM1 THR 174 HA 0.00 0.21 0.96 -0.75 4.39 4.81 3hsvM1 THR 174 HB 0.00 0.10 0.08 -0.04 4.32 4.46 3hsvM1 THR 174 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 3hsvM1 GLU 175 H 0.00 0.18 0.12 -0.55 8.60 8.36 3hsvM1 GLU 175 HA 0.00 0.19 0.51 -0.75 4.29 4.24 3hsvM1 GLY 176 H 0.00 0.09 0.13 -0.55 8.43 8.11 3hsvM1 GLY 176 HA2 0.00 0.02 0.33 -0.51 4.01 3.85 3hsvM1 GLY 176 HA3 0.00 0.06 0.52 -0.51 4.01 4.09 3hsvM1 THR 177 H 0.00 0.15 0.08 -0.55 8.28 7.96 3hsvM1 THR 177 HA 0.00 0.25 0.71 -0.75 4.39 4.59 3hsvM1 THR 177 HB 0.00 0.08 -0.04 -0.04 4.32 4.32 3hsvM1 THR 177 HG23 0.00 -0.02 -0.13 -0.04 1.22 1.04 3hsvM1 PRO 178 HA 0.00 -0.00 0.60 -0.51 4.44 4.53 3hsvM1 PRO 178 HB2 0.00 0.11 -0.02 -0.04 2.28 2.33 3hsvM1 PRO 178 HB3 0.00 -0.01 0.07 -0.04 2.02 2.04 3hsvM1 PRO 178 HG2 0.00 0.01 0.06 -0.04 2.03 2.06 3hsvM1 PRO 178 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 3hsvM1 PRO 178 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3hsvM1 PRO 178 HD3 0.00 0.21 -0.08 -0.04 3.65 3.73 3hsvM1 ALA 179 H 0.00 0.06 0.20 -0.55 8.40 8.11 3hsvM1 ALA 179 HA 0.00 0.08 0.59 -0.75 4.34 4.25 3hsvM1 ALA 179 HB3 0.00 0.01 0.10 -0.04 1.41 1.48 3hsvM1 ASP 180 H 0.00 0.16 0.19 -0.55 8.40 8.21 3hsvM1 ASP 180 HA 0.00 0.22 0.77 -0.75 4.63 4.87 3hsvM1 ASP 180 HB2 0.00 -0.06 0.10 -0.04 2.71 2.71 3hsvM1 ASP 180 HB3 0.00 0.09 -0.08 -0.04 2.70 2.67 3hsvM1 GLY 181 H 0.00 0.25 0.03 -0.55 8.43 8.17 3hsvM1 GLY 181 HA2 0.00 0.09 0.16 -0.51 4.01 3.76 3hsvM1 GLY 181 HA3 0.00 0.13 0.28 -0.51 4.01 3.91