============================================================================= 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 ============================================================================= 2hi8P1 CYS 1 HA 0.00 -0.04 0.17 -0.75 4.58 3.96 2hi8P1 CYS 1 HB2 0.00 -0.02 -0.01 -0.04 2.97 2.89 2hi8P1 CYS 1 HB3 0.00 -0.01 -0.00 -0.04 2.97 2.91 2hi8P1 THR 2 H 0.00 0.29 0.08 -0.55 8.28 8.10 2hi8P1 THR 2 HA 0.00 0.12 0.45 -0.75 4.39 4.21 2hi8P1 THR 2 HB 0.00 -0.07 0.04 -0.04 4.32 4.24 2hi8P1 THR 2 HG23 0.00 0.03 -0.11 -0.04 1.22 1.10 2hi8P1 PRO 3 HA 0.00 0.06 0.60 -0.51 4.44 4.59 2hi8P1 PRO 3 HB2 0.00 0.05 -0.09 -0.04 2.28 2.20 2hi8P1 PRO 3 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2hi8P1 PRO 3 HG2 0.00 0.01 0.03 -0.04 2.03 2.04 2hi8P1 PRO 3 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2hi8P1 PRO 3 HD2 0.00 0.07 0.15 -0.04 3.68 3.87 2hi8P1 PRO 3 HD3 0.00 0.16 0.08 -0.04 3.65 3.85 2hi8P1 SER 4 H 0.00 0.09 0.19 -0.55 8.46 8.20 2hi8P1 SER 4 HA 0.00 0.10 0.73 -0.75 4.49 4.57 2hi8P1 SER 4 HB2 0.00 -0.02 0.12 -0.04 3.95 4.01 2hi8P1 SER 4 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 2hi8P1 ARG 5 H 0.00 0.10 0.05 -0.55 8.46 8.06 2hi8P1 ARG 5 HA 0.00 0.12 0.18 -0.75 4.34 3.89 2hi8P1 ARG 5 HB2 0.00 0.03 0.08 -0.04 1.90 1.97 2hi8P1 ARG 5 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 2hi8P1 ARG 5 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 2hi8P1 ARG 5 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2hi8P1 ARG 5 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2hi8P1 ARG 5 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19