============================================================================= 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. HIS 5 0.900 5.756 -4.373 67.786 -99.200 -91.000 HIS 7 0.900 1.829 1.250 65.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k8dP1 ILE 1 HA -0.01 -0.11 0.21 -0.75 4.18 3.51 1k8dP1 ILE 1 HB -0.01 -0.03 0.04 -0.04 1.89 1.84 1k8dP1 ILE 1 HG12 -0.01 -0.01 0.03 -0.04 1.49 1.45 1k8dP1 ILE 1 HG13 -0.01 -0.02 0.04 -0.04 1.21 1.18 1k8dP1 ILE 1 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.68 1k8dP1 ILE 1 HD13 -0.01 -0.00 0.00 -0.04 0.88 0.83 1k8dP1 LEU 2 H -0.02 0.03 0.06 -0.55 8.37 7.90 1k8dP1 LEU 2 HA -0.03 0.01 0.41 -0.75 4.35 3.99 1k8dP1 LEU 2 HB2 -0.03 -0.04 0.03 -0.04 1.64 1.57 1k8dP1 LEU 2 HB3 -0.03 0.13 0.02 -0.04 1.64 1.72 1k8dP1 LEU 2 HG -0.02 -0.03 0.07 -0.04 1.64 1.62 1k8dP1 LEU 2 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 1k8dP1 LEU 2 HD23 -0.02 0.00 0.02 -0.04 0.89 0.86 1k8dP1 MET 3 H -0.04 0.06 0.19 -0.55 8.47 8.14 1k8dP1 MET 3 HA -0.11 0.07 0.52 -0.75 4.52 4.24 1k8dP1 MET 3 HB2 -0.02 0.06 0.14 -0.04 2.15 2.29 1k8dP1 MET 3 HB3 -0.03 0.01 0.16 -0.04 2.03 2.13 1k8dP1 MET 3 HG2 -0.10 -0.29 -0.19 -0.04 2.63 2.01 1k8dP1 MET 3 HG3 -0.01 0.00 0.08 -0.04 2.56 2.58 1k8dP1 MET 3 HE3 0.08 0.00 0.02 -0.04 2.10 2.16 1k8dP1 GLU 4 H -0.37 0.10 0.17 -0.55 8.60 7.96 1k8dP1 GLU 4 HA -0.07 0.18 0.56 -0.75 4.29 4.19 1k8dP1 GLU 4 HB2 -0.12 0.06 0.06 -0.04 2.09 2.05 1k8dP1 GLU 4 HB3 -0.25 -0.03 0.06 -0.04 1.99 1.73 1k8dP1 GLU 4 HG2 -0.02 -0.03 0.04 -0.04 2.34 2.29 1k8dP1 GLU 4 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1k8dP1 HIS 5 H -0.38 -0.00 -0.12 -0.55 8.41 7.36 1k8dP1 HIS 5 HA 0.03 0.04 0.49 -0.75 4.63 4.44 1k8dP1 HIS 5 HB2 0.21 -0.00 0.06 -0.04 3.26 3.49 1k8dP1 HIS 5 HB3 0.01 0.07 -0.01 -0.04 3.20 3.23 1k8dP1 HIS 5 HD2 0.07 0.03 0.03 -0.04 6.97 7.05 1k8dP1 HIS 5 HE1 0.01 0.03 -0.01 -0.04 7.75 7.74 1k8dP1 ILE 6 H 0.11 0.12 0.21 -0.55 8.25 8.14 1k8dP1 ILE 6 HA 0.16 0.10 0.54 -0.75 4.18 4.22 1k8dP1 ILE 6 HB 0.04 -0.03 0.14 -0.04 1.89 2.01 1k8dP1 ILE 6 HG12 0.05 0.03 -0.03 -0.04 1.49 1.50 1k8dP1 ILE 6 HG13 0.05 0.13 0.10 -0.04 1.21 1.45 1k8dP1 ILE 6 HG23 0.05 -0.02 -0.17 -0.04 0.93 0.74 1k8dP1 ILE 6 HD13 0.03 -0.01 0.02 -0.04 0.88 0.87 1k8dP1 HIS 7 H 0.24 0.19 0.08 -0.55 8.41 8.37 1k8dP1 HIS 7 HA 0.02 0.20 0.92 -0.75 4.63 5.02 1k8dP1 HIS 7 HB2 0.02 -0.02 0.17 -0.04 3.26 3.39 1k8dP1 HIS 7 HB3 0.01 0.01 -0.00 -0.04 3.20 3.18 1k8dP1 HIS 7 HD2 0.01 -0.01 -0.05 -0.04 6.97 6.88 1k8dP1 HIS 7 HE1 0.11 -0.06 -0.11 -0.04 7.75 7.65 1k8dP1 LYS 8 H 0.01 0.23 -0.02 -0.55 8.42 8.09 1k8dP1 LYS 8 HA 0.04 0.08 0.68 -0.75 4.32 4.37 1k8dP1 LYS 8 HB2 0.01 0.04 0.11 -0.04 1.87 1.98 1k8dP1 LYS 8 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1k8dP1 LYS 8 HG2 0.02 0.02 -0.06 -0.04 1.46 1.40 1k8dP1 LYS 8 HG3 0.02 -0.02 -0.12 -0.04 1.46 1.31 1k8dP1 LYS 8 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 1k8dP1 LYS 8 HD3 0.01 0.01 -0.03 -0.04 1.68 1.63 1k8dP1 LYS 8 HE2 0.00 0.01 -0.01 -0.04 2.99 2.95 1k8dP1 LYS 8 HE3 0.00 0.00 -0.00 -0.04 2.99 2.95 1k8dP1 LEU 9 H 0.03 0.16 0.08 -0.55 8.37 8.09 1k8dP1 LEU 9 HA 0.03 0.13 0.22 -0.75 4.35 3.97 1k8dP1 LEU 9 HB2 0.02 -0.01 0.12 -0.04 1.64 1.73 1k8dP1 LEU 9 HB3 0.01 0.02 0.07 -0.04 1.64 1.70 1k8dP1 LEU 9 HG 0.02 0.01 0.02 -0.04 1.64 1.65 1k8dP1 LEU 9 HD13 0.03 0.01 -0.04 -0.04 0.93 0.90 1k8dP1 LEU 9 HD23 0.01 -0.00 0.02 -0.04 0.89 0.88