============================================================================= 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 ============================================================================= 1m1jH1 GLY 1 HA2 0.00 -0.10 0.14 -0.51 4.01 3.54 1m1jH1 GLY 1 HA3 0.00 -0.04 0.22 -0.51 4.01 3.68 1m1jH1 PRO 2 HA 0.00 0.10 0.57 -0.51 4.44 4.60 1m1jH1 PRO 2 HB2 0.00 0.03 -0.02 -0.04 2.28 2.24 1m1jH1 PRO 2 HB3 0.00 -0.00 0.13 -0.04 2.02 2.10 1m1jH1 PRO 2 HG2 0.00 0.01 0.02 -0.04 2.03 2.02 1m1jH1 PRO 2 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 1m1jH1 PRO 2 HD2 0.00 0.09 0.09 -0.04 3.68 3.81 1m1jH1 PRO 2 HD3 0.00 0.07 0.15 -0.04 3.65 3.83 1m1jH1 ARG 3 H 0.00 0.18 0.18 -0.55 8.46 8.26 1m1jH1 ARG 3 HA 0.00 0.22 0.79 -0.75 4.34 4.60 1m1jH1 ARG 3 HB2 0.00 -0.07 0.03 -0.04 1.90 1.82 1m1jH1 ARG 3 HB3 0.00 0.07 -0.00 -0.04 1.80 1.82 1m1jH1 ARG 3 HG2 0.00 0.11 -0.37 -0.04 1.67 1.37 1m1jH1 ARG 3 HG3 0.00 -0.06 -0.05 -0.04 1.67 1.52 1m1jH1 ARG 3 HD2 0.00 -0.06 0.04 -0.04 3.22 3.16 1m1jH1 ARG 3 HD3 0.00 0.07 0.16 -0.04 3.22 3.41 1m1jH1 PRO 4 HA 0.00 0.08 0.19 -0.51 4.44 4.20 1m1jH1 PRO 4 HB2 0.00 0.02 0.06 -0.04 2.28 2.31 1m1jH1 PRO 4 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1m1jH1 PRO 4 HG2 0.00 0.04 0.05 -0.04 2.03 2.08 1m1jH1 PRO 4 HG3 0.00 0.05 0.04 -0.04 2.03 2.07 1m1jH1 PRO 4 HD2 0.00 0.10 0.13 -0.04 3.68 3.87 1m1jH1 PRO 4 HD3 0.00 0.20 0.16 -0.04 3.65 3.96