============================================================================= 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 -46.955 -42.182 16.917 -99.200 -91.000 TYR 3 0.840 -40.056 -43.166 24.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z3lC1 PHE 301 HA 0.05 -0.06 0.18 -0.75 4.62 4.03 2z3lC1 PHE 301 HB2 0.02 0.03 0.11 -0.04 3.15 3.27 2z3lC1 PHE 301 HB3 0.05 -0.03 0.05 -0.04 3.06 3.10 2z3lC1 PHE 301 HD2 0.03 -0.00 0.01 -0.04 7.28 7.27 2z3lC1 PHE 301 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 2z3lC1 PHE 301 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 2z3lC1 ARG 302 H -0.05 0.17 0.09 -0.55 8.46 8.11 2z3lC1 ARG 302 HA -0.04 0.11 0.33 -0.75 4.34 3.98 2z3lC1 ARG 302 HB2 -0.16 0.03 0.09 -0.04 1.90 1.83 2z3lC1 ARG 302 HB3 -0.14 0.04 0.15 -0.04 1.80 1.80 2z3lC1 ARG 302 HG2 -0.66 -0.11 -0.02 -0.04 1.67 0.83 2z3lC1 ARG 302 HG3 -0.62 0.01 -0.24 -0.04 1.67 0.78 2z3lC1 ARG 302 HD2 -0.42 0.01 -0.02 -0.04 3.22 2.74 2z3lC1 ARG 302 HD3 -0.21 0.02 0.01 -0.04 3.22 3.00 2z3lC1 TYR 303 H 0.06 0.08 -0.37 -0.55 8.29 7.52 2z3lC1 TYR 303 HA 0.03 0.06 0.38 -0.75 4.56 4.28 2z3lC1 TYR 303 HB2 0.06 0.02 0.01 -0.04 3.06 3.10 2z3lC1 TYR 303 HB3 0.04 0.03 0.12 -0.04 2.98 3.12 2z3lC1 TYR 303 HD2 0.03 0.01 0.02 -0.04 7.15 7.16 2z3lC1 TYR 303 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2z3lC1 LEU 304 H 0.10 0.42 -0.68 -0.55 8.37 7.67 2z3lC1 LEU 304 HA 0.07 0.12 0.69 -0.75 4.35 4.48 2z3lC1 LEU 304 HB2 0.07 0.11 0.05 -0.04 1.64 1.83 2z3lC1 LEU 304 HB3 0.04 -0.05 0.17 -0.04 1.64 1.76 2z3lC1 LEU 304 HG 0.15 -0.05 -0.09 -0.04 1.64 1.60 2z3lC1 LEU 304 HD13 -0.00 0.00 0.02 -0.04 0.93 0.91 2z3lC1 LEU 304 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 2z3lC1 GLY 305 H 0.03 0.20 -0.37 -0.55 8.43 7.74 2z3lC1 GLY 305 HA2 0.02 0.07 0.21 -0.51 4.01 3.80 2z3lC1 GLY 305 HA3 0.01 0.07 0.21 -0.51 4.01 3.79