============================================================================= 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. PHE 3 1.000 9.450 76.154 17.274 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wfyF1 ARG 2 HA -0.02 -0.08 0.15 -0.75 4.34 3.63 2wfyF1 ARG 2 HB2 -0.04 -0.08 0.10 -0.04 1.90 1.84 2wfyF1 ARG 2 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.74 2wfyF1 ARG 2 HG2 -0.07 0.21 -0.23 -0.04 1.67 1.54 2wfyF1 ARG 2 HG3 -0.05 -0.03 -0.02 -0.04 1.67 1.53 2wfyF1 ARG 2 HD2 -0.03 -0.04 0.01 -0.04 3.22 3.12 2wfyF1 ARG 2 HD3 -0.06 -0.02 -0.04 -0.04 3.22 3.06 2wfyF1 ARG 3 H -0.03 0.04 0.02 -0.55 8.46 7.94 2wfyF1 ARG 3 HA -0.04 0.18 0.58 -0.75 4.34 4.31 2wfyF1 ARG 3 HB2 -0.01 0.02 0.07 -0.04 1.90 1.93 2wfyF1 ARG 3 HB3 -0.02 -0.03 0.11 -0.04 1.80 1.81 2wfyF1 ARG 3 HG2 -0.02 -0.02 0.01 -0.04 1.67 1.60 2wfyF1 ARG 3 HG3 -0.04 0.05 0.06 -0.04 1.67 1.70 2wfyF1 ARG 3 HD2 0.01 0.04 -0.00 -0.04 3.22 3.22 2wfyF1 ARG 3 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 2wfyF1 PHE 5 HA 0.00 0.02 0.03 -0.75 4.62 3.91 2wfyF1 PHE 5 HB2 0.00 -0.01 0.03 -0.04 3.15 3.13 2wfyF1 PHE 5 HB3 0.00 -0.00 0.01 -0.04 3.06 3.03 2wfyF1 PHE 5 HD2 0.00 -0.01 -0.00 -0.04 7.28 7.23 2wfyF1 PHE 5 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 2wfyF1 PHE 5 HZ 0.00 0.01 -0.02 -0.04 7.32 7.26