============================================================================= 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 58.807 84.852 111.886 -99.200 -91.000 PHE 2 1.000 63.720 90.789 110.545 -99.200 -91.000 TYR 4 0.840 68.600 97.932 105.639 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxcH1 HIS 0 HA 0.13 -0.14 0.23 -0.75 4.63 4.10 1gxcH1 HIS 0 HB2 -0.05 0.01 0.07 -0.04 3.26 3.25 1gxcH1 HIS 0 HB3 -0.11 0.00 -0.01 -0.04 3.20 3.04 1gxcH1 HIS 0 HD2 -0.02 0.00 0.02 -0.04 6.97 6.92 1gxcH1 HIS 0 HE1 0.03 -0.01 0.01 -0.04 7.75 7.73 1gxcH1 PHE 1 H 0.60 0.01 0.06 -0.55 8.34 8.46 1gxcH1 PHE 1 HA 0.04 0.09 0.28 -0.75 4.62 4.28 1gxcH1 PHE 1 HB2 0.03 -0.18 0.23 -0.04 3.15 3.20 1gxcH1 PHE 1 HB3 0.03 -0.02 0.13 -0.04 3.06 3.17 1gxcH1 PHE 1 HD2 0.05 0.11 0.10 -0.04 7.28 7.50 1gxcH1 PHE 1 HE2 0.03 0.02 -0.02 -0.04 7.38 7.36 1gxcH1 PHE 1 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 1gxcH1 ASP 2 H 0.32 0.09 0.09 -0.55 8.40 8.36 1gxcH1 ASP 2 HA -0.02 0.25 0.68 -0.75 4.63 4.78 1gxcH1 ASP 2 HB2 0.13 -0.02 0.11 -0.04 2.71 2.88 1gxcH1 ASP 2 HB3 0.07 0.02 0.09 -0.04 2.70 2.84 1gxcH1 TYR 4 HA 0.06 -0.09 0.14 -0.75 4.56 3.92 1gxcH1 TYR 4 HB2 0.09 0.01 0.15 -0.04 3.06 3.27 1gxcH1 TYR 4 HB3 0.08 -0.04 0.14 -0.04 2.98 3.12 1gxcH1 TYR 4 HD2 0.04 -0.05 -0.04 -0.04 7.15 7.06 1gxcH1 TYR 4 HE2 0.02 -0.02 -0.04 -0.04 6.85 6.77 1gxcH1 LEU 5 H -0.04 0.09 0.09 -0.55 8.37 7.97 1gxcH1 LEU 5 HA -0.15 0.06 0.67 -0.75 4.35 4.18 1gxcH1 LEU 5 HB2 -0.09 0.03 0.13 -0.04 1.64 1.67 1gxcH1 LEU 5 HB3 -0.09 -0.06 0.06 -0.04 1.64 1.51 1gxcH1 LEU 5 HG -0.00 0.00 0.08 -0.04 1.64 1.68 1gxcH1 LEU 5 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.90 1gxcH1 LEU 5 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.79 1gxcH1 ILE 6 H -0.21 0.11 0.18 -0.55 8.25 7.77 1gxcH1 ILE 6 HA -0.44 0.27 0.84 -0.75 4.18 4.09 1gxcH1 ILE 6 HB -0.12 -0.01 0.11 -0.04 1.89 1.83 1gxcH1 ILE 6 HG12 -0.12 -0.03 0.09 -0.04 1.49 1.39 1gxcH1 ILE 6 HG13 -0.08 -0.03 -0.21 -0.04 1.21 0.85 1gxcH1 ILE 6 HG23 -0.39 0.06 -0.13 -0.04 0.93 0.43 1gxcH1 ILE 6 HD13 -0.03 0.01 -0.01 -0.04 0.88 0.81 1gxcH1 ARG 7 H -0.11 -0.01 -0.12 -0.55 8.46 7.67 1gxcH1 ARG 7 HA -0.05 0.11 0.20 -0.75 4.34 3.84