============================================================================= 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 ============================================================================= 2yyrP1 ALA 1 HA 0.00 -0.11 0.20 -0.75 4.34 3.67 2yyrP1 ALA 1 HB3 0.00 -0.01 -0.03 -0.04 1.41 1.33 2yyrP1 ARG 2 H 0.00 0.05 0.06 -0.55 8.46 8.01 2yyrP1 ARG 2 HA 0.00 0.08 0.51 -0.75 4.34 4.18 2yyrP1 ARG 2 HB2 0.00 -0.02 0.10 -0.04 1.90 1.94 2yyrP1 ARG 2 HB3 0.00 -0.05 0.17 -0.04 1.80 1.88 2yyrP1 ARG 2 HG2 0.00 -0.06 -0.01 -0.04 1.67 1.56 2yyrP1 ARG 2 HG3 0.00 0.02 -0.24 -0.04 1.67 1.41 2yyrP1 ARG 2 HD2 0.00 0.04 0.06 -0.04 3.22 3.28 2yyrP1 ARG 2 HD3 0.00 -0.06 0.01 -0.04 3.22 3.13 2yyrP1 THR 3 H 0.00 0.23 0.12 -0.55 8.28 8.08 2yyrP1 THR 3 HA 0.00 0.18 0.75 -0.75 4.39 4.57 2yyrP1 THR 3 HB 0.00 -0.02 0.10 -0.04 4.32 4.36 2yyrP1 THR 3 HG23 0.00 0.05 -0.25 -0.04 1.22 0.98 2yyrP1 GLN 5 HA 0.00 -0.08 0.29 -0.75 4.36 3.82 2yyrP1 GLN 5 HB2 0.00 -0.03 0.09 -0.04 2.15 2.17 2yyrP1 GLN 5 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 2yyrP1 GLN 5 HG2 0.00 -0.01 0.06 -0.04 2.40 2.40 2yyrP1 GLN 5 HG3 0.00 0.00 0.03 -0.04 2.39 2.38 2yyrP1 GLN 5 HE21 0.00 -0.01 -0.04 -0.04 6.97 6.87 2yyrP1 GLN 5 HE22 0.00 -0.00 0.01 -0.04 7.69 7.65 2yyrP1 THR 6 H 0.00 0.18 0.09 -0.55 8.28 8.00 2yyrP1 THR 6 HA 0.00 0.18 0.54 -0.75 4.39 4.35 2yyrP1 THR 6 HB 0.00 -0.05 0.09 -0.04 4.32 4.32 2yyrP1 THR 6 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12