============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 2 0.840 79.686 0.087 0.403 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2beuC1 ALA 299 HA 0.05 -0.10 0.20 -0.75 4.34 3.74 2beuC1 ALA 299 HB3 0.03 -0.01 -0.02 -0.04 1.41 1.38 2beuC1 TYR 300 H 0.16 0.06 0.07 -0.55 8.29 8.02 2beuC1 TYR 300 HA 0.00 0.02 0.28 -0.75 4.56 4.11 2beuC1 TYR 300 HB2 0.00 -0.02 0.12 -0.04 3.06 3.12 2beuC1 TYR 300 HB3 0.00 -0.02 0.13 -0.04 2.98 3.05 2beuC1 TYR 300 HD2 0.00 0.01 -0.17 -0.04 7.15 6.95 2beuC1 TYR 300 HE2 0.00 0.04 -0.02 -0.04 6.85 6.83 2beuC1 ARG 301 H 0.10 0.16 0.13 -0.55 8.46 8.30 2beuC1 ARG 301 HA 0.13 0.21 0.67 -0.75 4.34 4.59 2beuC1 ARG 301 HB2 0.05 0.08 0.02 -0.04 1.90 2.01 2beuC1 ARG 301 HB3 0.04 0.01 0.11 -0.04 1.80 1.92 2beuC1 ARG 301 HG2 0.05 -0.00 0.05 -0.04 1.67 1.73 2beuC1 ARG 301 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 2beuC1 ARG 301 HD2 0.06 -0.02 0.04 -0.04 3.22 3.26 2beuC1 ARG 301 HD3 0.03 -0.01 0.02 -0.04 3.22 3.22