============================================================================= 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 ============================================================================= 2g99D1 ALA 1 HA 0.00 -0.06 0.13 -0.75 4.34 3.66 2g99D1 ALA 1 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2g99D1 ARG 2 H 0.00 0.17 0.09 -0.55 8.46 8.17 2g99D1 ARG 2 HA 0.00 0.08 0.38 -0.75 4.34 4.05 2g99D1 ARG 2 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 2g99D1 ARG 2 HB3 0.00 -0.05 0.08 -0.04 1.80 1.78 2g99D1 ARG 2 HG2 0.00 0.03 -0.17 -0.04 1.67 1.48 2g99D1 ARG 2 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 2g99D1 ARG 2 HD2 0.00 -0.02 -0.04 -0.04 3.22 3.12 2g99D1 ARG 2 HD3 0.00 -0.01 -0.02 -0.04 3.22 3.14 2g99D1 THR 3 H 0.00 0.02 -0.39 -0.55 8.28 7.36 2g99D1 THR 3 HA 0.00 0.08 0.27 -0.75 4.39 3.98 2g99D1 THR 3 HB 0.00 0.01 0.06 -0.04 4.32 4.35 2g99D1 THR 3 HG23 0.00 -0.02 -0.01 -0.04 1.22 1.15 2g99D1 GLN 5 HA 0.00 -0.01 0.06 -0.75 4.36 3.66 2g99D1 GLN 5 HB2 0.00 -0.03 0.03 -0.04 2.15 2.11 2g99D1 GLN 5 HB3 0.00 -0.00 0.05 -0.04 2.02 2.02 2g99D1 GLN 5 HG2 0.00 0.03 0.02 -0.04 2.40 2.42 2g99D1 GLN 5 HG3 0.00 -0.03 0.01 -0.04 2.39 2.33 2g99D1 GLN 5 HE21 0.00 -0.01 -0.02 -0.04 6.97 6.90 2g99D1 GLN 5 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.63