============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 1 0.900 66.925 66.252 73.623 -99.200 -91.000 PHE 2 1.000 66.955 69.926 79.146 -99.200 -91.000 TYR 4 0.840 71.341 77.626 84.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxcK1 HIS 0 HA -0.13 -0.11 0.22 -0.75 4.63 3.85 1gxcK1 HIS 0 HB2 -0.09 -0.04 0.03 -0.04 3.26 3.11 1gxcK1 HIS 0 HB3 -0.22 0.11 -0.13 -0.04 3.20 2.92 1gxcK1 HIS 0 HD2 -0.07 -0.01 0.01 -0.04 6.97 6.85 1gxcK1 HIS 0 HE1 -0.09 -0.01 0.01 -0.04 7.75 7.62 1gxcK1 PHE 1 H -0.20 0.04 0.09 -0.55 8.34 7.72 1gxcK1 PHE 1 HA 0.05 0.04 0.50 -0.75 4.62 4.46 1gxcK1 PHE 1 HB2 0.04 0.05 0.09 -0.04 3.15 3.29 1gxcK1 PHE 1 HB3 0.04 -0.04 0.11 -0.04 3.06 3.13 1gxcK1 PHE 1 HD2 0.06 0.18 -0.16 -0.04 7.28 7.32 1gxcK1 PHE 1 HE2 0.05 0.00 -0.06 -0.04 7.38 7.33 1gxcK1 PHE 1 HZ 0.04 -0.03 -0.02 -0.04 7.32 7.27 1gxcK1 ASP 2 H 0.20 0.05 0.12 -0.55 8.40 8.21 1gxcK1 ASP 2 HA 0.07 0.15 0.34 -0.75 4.63 4.43 1gxcK1 ASP 2 HB2 0.12 -0.03 0.12 -0.04 2.71 2.87 1gxcK1 ASP 2 HB3 0.09 0.01 0.09 -0.04 2.70 2.84 1gxcK1 TYR 4 HA 0.03 -0.09 0.10 -0.75 4.56 3.85 1gxcK1 TYR 4 HB2 -0.01 0.02 0.12 -0.04 3.06 3.15 1gxcK1 TYR 4 HB3 0.01 -0.03 0.13 -0.04 2.98 3.05 1gxcK1 TYR 4 HD2 0.00 -0.04 -0.05 -0.04 7.15 7.02 1gxcK1 TYR 4 HE2 -0.00 -0.01 -0.06 -0.04 6.85 6.74 1gxcK1 LEU 5 H -0.05 0.10 0.07 -0.55 8.37 7.95 1gxcK1 LEU 5 HA -0.17 0.08 0.72 -0.75 4.35 4.23 1gxcK1 LEU 5 HB2 -0.09 0.00 0.13 -0.04 1.64 1.64 1gxcK1 LEU 5 HB3 -0.09 -0.04 0.05 -0.04 1.64 1.52 1gxcK1 LEU 5 HG -0.00 0.00 0.07 -0.04 1.64 1.67 1gxcK1 LEU 5 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 1gxcK1 LEU 5 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 1gxcK1 ILE 6 H -0.26 0.17 0.15 -0.55 8.25 7.75 1gxcK1 ILE 6 HA -0.61 0.15 0.36 -0.75 4.18 3.33 1gxcK1 ILE 6 HB -0.10 -0.00 -0.06 -0.04 1.89 1.68 1gxcK1 ILE 6 HG12 -0.19 0.07 0.17 -0.04 1.49 1.51 1gxcK1 ILE 6 HG13 -0.10 -0.05 0.09 -0.04 1.21 1.10 1gxcK1 ILE 6 HG23 -0.09 0.02 0.00 -0.04 0.93 0.82 1gxcK1 ILE 6 HD13 -0.04 0.01 0.02 -0.04 0.88 0.83 1gxcK1 ARG 7 H -0.12 0.05 -0.21 -0.55 8.46 7.63 1gxcK1 ARG 7 HA -0.05 0.22 0.46 -0.75 4.34 4.22