============================================================================= 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 ============================================================================= 3c8bB1 ARG 500 HA 0.00 -0.07 0.21 -0.75 4.34 3.72 3c8bB1 ARG 500 HB2 0.00 0.01 0.00 -0.04 1.90 1.87 3c8bB1 ARG 500 HB3 0.00 -0.10 0.01 -0.04 1.80 1.67 3c8bB1 ARG 500 HG2 0.00 0.00 0.05 -0.04 1.67 1.68 3c8bB1 ARG 500 HG3 0.00 0.02 0.03 -0.04 1.67 1.68 3c8bB1 ARG 500 HD2 0.00 0.00 0.00 -0.04 3.22 3.18 3c8bB1 ARG 500 HD3 0.00 -0.02 0.01 -0.04 3.22 3.17 3c8bB1 ARG 501 H 0.00 0.08 0.10 -0.55 8.46 8.09 3c8bB1 ARG 501 HA 0.00 0.11 0.52 -0.75 4.34 4.22 3c8bB1 ARG 501 HB2 0.00 0.03 0.10 -0.04 1.90 1.99 3c8bB1 ARG 501 HB3 0.00 0.01 0.06 -0.04 1.80 1.83 3c8bB1 ARG 501 HG2 0.00 0.02 0.02 -0.04 1.67 1.68 3c8bB1 ARG 501 HG3 0.00 -0.05 0.09 -0.04 1.67 1.67 3c8bB1 ARG 501 HD2 0.00 0.00 0.02 -0.04 3.22 3.20 3c8bB1 ARG 501 HD3 0.00 -0.02 0.02 -0.04 3.22 3.18 3c8bB1 GLY 502 H 0.00 -0.03 -0.15 -0.55 8.43 7.71 3c8bB1 GLY 502 HA2 0.00 0.00 0.24 -0.51 4.01 3.74 3c8bB1 GLY 502 HA3 0.00 0.14 0.50 -0.51 4.01 4.14 3c8bB1 ILE 503 H 0.00 0.12 0.04 -0.55 8.25 7.87 3c8bB1 ILE 503 HA 0.00 0.21 0.48 -0.75 4.18 4.12 3c8bB1 ILE 503 HB 0.00 0.03 0.06 -0.04 1.89 1.94 3c8bB1 ILE 503 HG12 0.00 -0.02 0.08 -0.04 1.49 1.51 3c8bB1 ILE 503 HG13 0.00 0.03 0.06 -0.04 1.21 1.26 3c8bB1 ILE 503 HG23 0.00 -0.00 -0.04 -0.04 0.93 0.85 3c8bB1 ILE 503 HD13 0.00 0.00 0.02 -0.04 0.88 0.86