============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 4 0.840 5.457 -25.172 -13.305 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j4kP1 GLU 826 HA 0.00 -0.04 0.16 -0.75 4.29 3.65 1j4kP1 GLU 826 HB2 0.01 0.00 0.01 -0.04 2.09 2.07 1j4kP1 GLU 826 HB3 0.01 -0.01 -0.17 -0.04 1.99 1.78 1j4kP1 GLU 826 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 1j4kP1 GLU 826 HG3 0.01 -0.11 0.05 -0.04 2.34 2.24 1j4kP1 ASP 827 H 0.00 0.13 0.03 -0.55 8.40 8.01 1j4kP1 ASP 827 HA -0.02 0.20 0.95 -0.75 4.63 5.01 1j4kP1 ASP 827 HB2 -0.02 0.01 0.03 -0.04 2.71 2.69 1j4kP1 ASP 827 HB3 -0.01 0.03 -0.00 -0.04 2.70 2.67 1j4kP1 ILE 828 H -0.02 0.28 0.01 -0.55 8.25 7.98 1j4kP1 ILE 828 HA 0.03 0.23 0.72 -0.75 4.18 4.40 1j4kP1 ILE 828 HB 0.09 0.02 0.07 -0.04 1.89 2.03 1j4kP1 ILE 828 HG12 0.05 0.02 -0.17 -0.04 1.49 1.36 1j4kP1 ILE 828 HG13 0.03 -0.02 -0.31 -0.04 1.21 0.87 1j4kP1 ILE 828 HG23 0.26 0.00 -0.01 -0.04 0.93 1.15 1j4kP1 ILE 828 HD13 0.07 0.01 -0.05 -0.04 0.88 0.86 1j4kP1 TYR 830 H -0.36 0.22 0.12 -0.55 8.29 7.72 1j4kP1 TYR 830 HA 0.00 -0.07 0.25 -0.75 4.56 3.99 1j4kP1 TYR 830 HB2 0.00 -0.03 -0.10 -0.04 3.06 2.88 1j4kP1 TYR 830 HB3 0.00 -0.02 -0.01 -0.04 2.98 2.91 1j4kP1 TYR 830 HD2 0.00 -0.05 -0.26 -0.04 7.15 6.80 1j4kP1 TYR 830 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1j4kP1 LEU 831 H 0.13 0.19 0.06 -0.55 8.37 8.21 1j4kP1 LEU 831 HA 0.11 0.13 0.82 -0.75 4.35 4.66 1j4kP1 LEU 831 HB2 0.04 -0.05 0.07 -0.04 1.64 1.66 1j4kP1 LEU 831 HB3 0.04 0.08 -0.02 -0.04 1.64 1.70 1j4kP1 LEU 831 HG 0.01 0.01 -0.41 -0.04 1.64 1.21 1j4kP1 LEU 831 HD13 0.00 -0.01 -0.05 -0.04 0.93 0.84 1j4kP1 LEU 831 HD23 0.02 -0.00 0.07 -0.04 0.89 0.93 1j4kP1 ASP 832 H 0.08 0.15 0.02 -0.55 8.40 8.10 1j4kP1 ASP 832 HA 0.03 0.22 0.60 -0.75 4.63 4.73 1j4kP1 ASP 832 HB2 0.03 0.01 0.07 -0.04 2.71 2.79 1j4kP1 ASP 832 HB3 0.01 0.03 0.06 -0.04 2.70 2.76