============================================================================= 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 ============================================================================= 2br9P1 ARG 2 HA 0.00 -0.12 0.22 -0.75 4.34 3.68 2br9P1 ARG 2 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 2br9P1 ARG 2 HB3 0.00 0.02 -0.04 -0.04 1.80 1.74 2br9P1 ARG 2 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 2br9P1 ARG 2 HG3 0.00 -0.05 0.03 -0.04 1.67 1.61 2br9P1 GLN 3 H 0.00 0.02 0.09 -0.55 8.47 8.03 2br9P1 GLN 3 HA 0.00 0.04 0.41 -0.75 4.36 4.06 2br9P1 GLN 3 HB2 0.00 -0.05 0.11 -0.04 2.15 2.17 2br9P1 GLN 3 HB3 0.00 0.08 -0.06 -0.04 2.02 1.99 2br9P1 GLN 3 HG2 0.00 0.02 0.03 -0.04 2.40 2.41 2br9P1 GLN 3 HG3 0.00 0.02 0.05 -0.04 2.39 2.42 2br9P1 GLN 3 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2br9P1 GLN 3 HE22 0.00 0.04 -0.03 -0.04 7.69 7.65 2br9P1 ARG 4 H 0.00 0.14 0.11 -0.55 8.46 8.16 2br9P1 ARG 4 HA 0.00 0.27 0.76 -0.75 4.34 4.61 2br9P1 ARG 4 HB2 0.00 -0.03 0.10 -0.04 1.90 1.92 2br9P1 ARG 4 HB3 0.00 0.03 0.05 -0.04 1.80 1.84 2br9P1 ARG 4 HG2 0.00 0.14 -0.26 -0.04 1.67 1.51 2br9P1 ARG 4 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.58 2br9P1 ALA 6 HA 0.00 -0.01 0.18 -0.75 4.34 3.75 2br9P1 ALA 6 HB3 0.00 -0.02 0.05 -0.04 1.41 1.41 2br9P1 PRO 7 HA 0.00 0.16 0.51 -0.51 4.44 4.60 2br9P1 PRO 7 HB2 0.00 0.00 0.07 -0.04 2.28 2.31 2br9P1 PRO 7 HB3 0.00 0.02 0.08 -0.04 2.02 2.08 2br9P1 PRO 7 HG2 0.00 0.01 0.05 -0.04 2.03 2.05 2br9P1 PRO 7 HG3 0.00 0.04 0.02 -0.04 2.03 2.05 2br9P1 PRO 7 HD2 0.00 0.08 0.12 -0.04 3.68 3.83 2br9P1 PRO 7 HD3 0.00 0.12 0.09 -0.04 3.65 3.82