============================================================================= 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 ============================================================================= 2fibB1 GLY 2 HA2 0.00 -0.09 0.15 -0.51 4.01 3.56 2fibB1 GLY 2 HA3 0.00 -0.04 0.19 -0.51 4.01 3.66 2fibB1 PRO 3 HA 0.00 0.08 0.51 -0.51 4.44 4.52 2fibB1 PRO 3 HB2 0.00 0.06 0.17 -0.04 2.28 2.47 2fibB1 PRO 3 HB3 0.00 -0.01 0.11 -0.04 2.02 2.08 2fibB1 PRO 3 HG2 0.00 0.04 -0.11 -0.04 2.03 1.91 2fibB1 PRO 3 HG3 0.00 0.00 0.03 -0.04 2.03 2.02 2fibB1 PRO 3 HD2 0.00 0.09 0.15 -0.04 3.68 3.88 2fibB1 PRO 3 HD3 0.00 0.09 0.12 -0.04 3.65 3.82 2fibB1 ARG 4 H 0.00 0.23 0.21 -0.55 8.46 8.34 2fibB1 ARG 4 HA 0.00 0.16 0.59 -0.75 4.34 4.33 2fibB1 ARG 4 HB2 0.00 -0.05 -0.01 -0.04 1.90 1.80 2fibB1 ARG 4 HB3 0.00 -0.03 0.12 -0.04 1.80 1.85 2fibB1 ARG 4 HG2 0.00 0.14 -0.37 -0.04 1.67 1.40 2fibB1 ARG 4 HG3 0.00 -0.05 -0.05 -0.04 1.67 1.53 2fibB1 ARG 4 HD2 0.00 -0.07 0.07 -0.04 3.22 3.17 2fibB1 ARG 4 HD3 0.00 0.14 0.14 -0.04 3.22 3.45 2fibB1 PRO 5 HA 0.00 0.14 0.40 -0.51 4.44 4.47 2fibB1 PRO 5 HB2 0.00 0.02 0.08 -0.04 2.28 2.34 2fibB1 PRO 5 HB3 0.00 0.04 0.07 -0.04 2.02 2.09 2fibB1 PRO 5 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 2fibB1 PRO 5 HG3 0.00 0.05 0.01 -0.04 2.03 2.05 2fibB1 PRO 5 HD2 0.00 0.10 0.14 -0.04 3.68 3.89 2fibB1 PRO 5 HD3 0.00 0.15 0.16 -0.04 3.65 3.92