============================================================================= 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 ============================================================================= 2aijP1 CYS 69 HA 0.00 -0.04 0.17 -0.75 4.58 3.96 2aijP1 CYS 69 HB2 0.00 -0.01 -0.02 -0.04 2.97 2.89 2aijP1 CYS 69 HB3 0.00 -0.01 0.01 -0.04 2.97 2.93 2aijP1 THR 70 H 0.00 0.29 0.06 -0.55 8.28 8.08 2aijP1 THR 70 HA 0.00 0.13 0.53 -0.75 4.39 4.30 2aijP1 THR 70 HB 0.00 -0.07 0.04 -0.04 4.32 4.25 2aijP1 THR 70 HG23 0.00 0.03 -0.10 -0.04 1.22 1.10 2aijP1 PRO 71 HA 0.00 0.05 0.61 -0.51 4.44 4.59 2aijP1 PRO 71 HB2 0.00 0.06 -0.07 -0.04 2.28 2.22 2aijP1 PRO 71 HB3 0.00 0.01 0.09 -0.04 2.02 2.08 2aijP1 PRO 71 HG2 0.00 0.01 0.04 -0.04 2.03 2.04 2aijP1 PRO 71 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2aijP1 PRO 71 HD2 0.00 0.08 0.16 -0.04 3.68 3.87 2aijP1 PRO 71 HD3 0.00 0.15 0.09 -0.04 3.65 3.85 2aijP1 SER 72 H 0.00 0.09 0.18 -0.55 8.46 8.18 2aijP1 SER 72 HA 0.00 0.10 0.68 -0.75 4.49 4.52 2aijP1 SER 72 HB2 0.00 -0.02 0.10 -0.04 3.95 3.99 2aijP1 SER 72 HB3 0.00 0.04 0.03 -0.04 3.93 3.96 2aijP1 ARG 73 H 0.00 0.08 0.05 -0.55 8.46 8.04 2aijP1 ARG 73 HA 0.00 0.13 0.11 -0.75 4.34 3.83 2aijP1 ARG 73 HB2 0.00 0.04 0.07 -0.04 1.90 1.96 2aijP1 ARG 73 HB3 0.00 -0.01 0.09 -0.04 1.80 1.84 2aijP1 ARG 73 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 2aijP1 ARG 73 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2aijP1 ARG 73 HD2 0.00 -0.01 0.02 -0.04 3.22 3.19 2aijP1 ARG 73 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19