============================================================================= 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 89.980 81.308 111.450 -99.200 -91.000 PHE 2 1.000 85.660 75.524 113.167 -99.200 -91.000 TYR 4 0.840 77.852 71.684 118.803 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1gxcB1 HIS 0 HA -0.13 -0.11 0.21 -0.75 4.63 3.85 1gxcB1 HIS 0 HB2 -0.16 0.00 -0.02 -0.04 3.26 3.05 1gxcB1 HIS 0 HB3 -0.38 0.02 0.01 -0.04 3.20 2.80 1gxcB1 HIS 0 HD2 -0.07 -0.00 0.01 -0.04 6.97 6.86 1gxcB1 HIS 0 HE1 -0.05 -0.01 0.01 -0.04 7.75 7.65 1gxcB1 PHE 1 H -0.20 0.02 0.09 -0.55 8.34 7.69 1gxcB1 PHE 1 HA 0.04 0.03 0.39 -0.75 4.62 4.33 1gxcB1 PHE 1 HB2 0.03 0.04 0.10 -0.04 3.15 3.28 1gxcB1 PHE 1 HB3 0.04 -0.04 0.12 -0.04 3.06 3.13 1gxcB1 PHE 1 HD2 0.05 0.12 -0.22 -0.04 7.28 7.18 1gxcB1 PHE 1 HE2 0.03 0.00 -0.08 -0.04 7.38 7.30 1gxcB1 PHE 1 HZ 0.02 -0.02 -0.03 -0.04 7.32 7.24 1gxcB1 ASP 2 H 0.22 0.05 0.11 -0.55 8.40 8.24 1gxcB1 ASP 2 HA 0.12 0.17 0.35 -0.75 4.63 4.51 1gxcB1 ASP 2 HB2 0.12 -0.03 0.12 -0.04 2.71 2.88 1gxcB1 ASP 2 HB3 0.10 0.01 0.09 -0.04 2.70 2.86 1gxcB1 TYR 4 HA 0.02 -0.08 0.12 -0.75 4.56 3.87 1gxcB1 TYR 4 HB2 -0.03 0.01 0.15 -0.04 3.06 3.15 1gxcB1 TYR 4 HB3 0.01 -0.03 0.13 -0.04 2.98 3.04 1gxcB1 TYR 4 HD2 -0.00 -0.04 -0.04 -0.04 7.15 7.02 1gxcB1 TYR 4 HE2 -0.01 -0.01 -0.06 -0.04 6.85 6.74 1gxcB1 LEU 5 H -0.01 0.09 0.07 -0.55 8.37 7.98 1gxcB1 LEU 5 HA -0.16 0.10 0.71 -0.75 4.35 4.25 1gxcB1 LEU 5 HB2 -0.07 0.03 0.17 -0.04 1.64 1.73 1gxcB1 LEU 5 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.50 1gxcB1 LEU 5 HG 0.01 0.01 0.05 -0.04 1.64 1.67 1gxcB1 LEU 5 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1gxcB1 LEU 5 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 1gxcB1 ILE 6 H -0.22 0.16 0.13 -0.55 8.25 7.76 1gxcB1 ILE 6 HA -0.45 0.22 0.58 -0.75 4.18 3.78 1gxcB1 ILE 6 HB -0.12 -0.02 0.21 -0.04 1.89 1.93 1gxcB1 ILE 6 HG12 -0.13 -0.03 0.13 -0.04 1.49 1.41 1gxcB1 ILE 6 HG13 -0.08 -0.03 0.02 -0.04 1.21 1.08 1gxcB1 ILE 6 HG23 -0.25 0.04 -0.05 -0.04 0.93 0.63 1gxcB1 ILE 6 HD13 -0.05 0.01 0.04 -0.04 0.88 0.84 1gxcB1 ARG 7 H -0.13 0.24 -0.62 -0.55 8.46 7.40 1gxcB1 ARG 7 HA -0.04 0.16 0.32 -0.75 4.34 4.02 1gxcB1 ARG 7 HB2 -0.05 -0.04 -0.12 -0.04 1.90 1.64 1gxcB1 ARG 7 HB3 -0.03 0.00 0.03 -0.04 1.80 1.76 1gxcB1 ARG 7 HG2 -0.03 -0.02 0.07 -0.04 1.67 1.65 1gxcB1 ARG 7 HG3 -0.05 0.45 -0.28 -0.04 1.67 1.75 1gxcB1 ARG 7 HD2 -0.04 -0.05 -0.10 -0.04 3.22 3.00 1gxcB1 ARG 7 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11