============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 1 1.000 5.132 7.541 0.078 -99.200 -91.000 PHE 7 1.000 0.671 3.675 0.057 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1fozA2 PHE 2 H 0.05 0.05 0.03 -0.55 8.34 7.92 1fozA2 PHE 2 HA -0.01 -0.07 0.10 -0.75 4.62 3.88 1fozA2 PHE 2 HB2 -0.02 0.06 0.04 -0.04 3.15 3.19 1fozA2 PHE 2 HB3 -0.00 0.00 0.04 -0.04 3.06 3.05 1fozA2 PHE 2 HD2 -0.02 -0.01 0.05 -0.04 7.28 7.26 1fozA2 PHE 2 HE2 -0.09 -0.01 0.02 -0.04 7.38 7.26 1fozA2 PHE 2 HZ -0.66 0.03 0.01 -0.04 7.32 6.66 1fozA2 GLU 3 H 0.10 0.05 0.07 -0.55 8.60 8.28 1fozA2 GLU 3 HA 0.07 -0.12 0.36 -0.75 4.29 3.84 1fozA2 GLU 3 HB2 0.09 -0.02 -0.05 -0.04 2.09 2.07 1fozA2 GLU 3 HB3 0.04 0.21 0.21 -0.04 1.99 2.41 1fozA2 GLU 3 HG2 0.03 0.05 0.04 -0.04 2.34 2.43 1fozA2 GLU 3 HG3 0.02 0.02 0.05 -0.04 2.34 2.40 1fozA2 LEU 4 H -0.18 -0.05 -0.00 -0.55 8.37 7.60 1fozA2 LEU 4 HA -0.07 0.22 0.54 -0.75 4.35 4.28 1fozA2 LEU 4 HB2 -0.12 0.09 0.00 -0.04 1.64 1.57 1fozA2 LEU 4 HB3 -0.25 0.02 -0.06 -0.04 1.64 1.31 1fozA2 LEU 4 HG -0.20 -0.23 -0.04 -0.04 1.64 1.14 1fozA2 LEU 4 HD13 0.03 0.04 -0.14 -0.04 0.93 0.82 1fozA2 LEU 4 HD23 -0.65 0.00 -0.02 -0.04 0.89 0.18 1fozA2 ASP 5 H -0.01 -0.13 -0.13 -0.55 8.40 7.59 1fozA2 ASP 5 HA 0.01 0.07 0.22 -0.75 4.63 4.18 1fozA2 ASP 5 HB2 -0.01 0.23 0.35 -0.04 2.71 3.24 1fozA2 ASP 5 HB3 -0.00 -0.04 0.04 -0.04 2.70 2.66 1fozA2 LYS 6 H 0.07 0.15 0.06 -0.55 8.42 8.15 1fozA2 LYS 6 HA 0.28 0.03 0.58 -0.75 4.32 4.46 1fozA2 LYS 6 HB2 0.44 0.02 0.02 -0.04 1.87 2.31 1fozA2 LYS 6 HB3 0.36 -0.13 0.10 -0.04 1.79 2.07 1fozA2 LYS 6 HG2 0.22 0.07 0.03 -0.04 1.46 1.74 1fozA2 LYS 6 HG3 0.21 -0.09 0.10 -0.04 1.46 1.65 1fozA2 LYS 6 HD2 0.09 0.07 0.11 -0.04 1.69 1.92 1fozA2 LYS 6 HD3 0.10 0.07 0.04 -0.04 1.68 1.84 1fozA2 LYS 6 HE2 0.06 -0.06 0.07 -0.04 2.99 3.02 1fozA2 LYS 6 HE3 0.05 0.09 0.03 -0.04 2.99 3.11 1fozA2 ASP 7 H -0.13 0.16 0.28 -0.55 8.40 8.17 1fozA2 ASP 7 HA -0.06 0.18 0.67 -0.75 4.63 4.67 1fozA2 ASP 7 HB2 -0.17 0.05 0.06 -0.04 2.71 2.61 1fozA2 ASP 7 HB3 -0.46 -0.02 0.10 -0.04 2.70 2.28 1fozA2 PHE 8 H -0.30 -0.07 0.01 -0.55 8.34 7.42 1fozA2 PHE 8 HA 0.03 0.11 0.16 -0.75 4.62 4.18 1fozA2 PHE 8 HB2 0.09 -0.01 0.04 -0.04 3.15 3.23 1fozA2 PHE 8 HB3 0.03 0.07 0.05 -0.04 3.06 3.17 1fozA2 PHE 8 HD2 0.16 -0.03 0.05 -0.04 7.28 7.42 1fozA2 PHE 8 HE2 0.06 0.03 0.02 -0.04 7.38 7.45 1fozA2 PHE 8 HZ 0.06 0.04 0.02 -0.04 7.32 7.40