============================================================================= 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 1 0.900 -0.408 18.308 -16.249 -99.200 -91.000 PHE 6 1.000 -10.337 2.785 -15.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h59D1 HIS 9 HA 0.01 -0.03 0.14 -0.75 4.63 3.99 2h59D1 HIS 9 HB2 0.01 -0.02 -0.04 -0.04 3.26 3.17 2h59D1 HIS 9 HB3 0.00 -0.02 0.03 -0.04 3.20 3.17 2h59D1 HIS 9 HD2 0.00 0.00 0.03 -0.04 6.97 6.96 2h59D1 HIS 9 HE1 0.00 -0.00 0.00 -0.04 7.75 7.71 2h59D1 LYS 10 H 0.04 0.25 0.07 -0.55 8.42 8.23 2h59D1 LYS 10 HA 0.05 0.07 0.68 -0.75 4.32 4.35 2h59D1 LYS 10 HB2 0.04 -0.02 0.00 -0.04 1.87 1.85 2h59D1 LYS 10 HB3 0.02 -0.00 0.05 -0.04 1.79 1.82 2h59D1 LYS 10 HG2 0.02 0.05 -0.17 -0.04 1.46 1.33 2h59D1 LYS 10 HG3 0.02 -0.02 0.02 -0.04 1.46 1.44 2h59D1 LYS 10 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2h59D1 LYS 10 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 2h59D1 LYS 10 HE2 0.03 -0.00 -0.01 -0.04 2.99 2.97 2h59D1 LYS 10 HE3 0.04 0.00 -0.06 -0.04 2.99 2.93 2h59D1 LYS 11 H 0.02 0.11 0.16 -0.55 8.42 8.16 2h59D1 LYS 11 HA 0.01 0.07 0.51 -0.75 4.32 4.15 2h59D1 LYS 11 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 2h59D1 LYS 11 HB3 0.00 -0.03 0.15 -0.04 1.79 1.88 2h59D1 LYS 11 HG2 -0.01 -0.01 -0.18 -0.04 1.46 1.22 2h59D1 LYS 11 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 2h59D1 LYS 11 HD2 -0.00 0.01 0.00 -0.04 1.69 1.66 2h59D1 LYS 11 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 2h59D1 LYS 11 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.90 2h59D1 LYS 11 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 2h59D1 LEU 12 H 0.00 0.29 0.26 -0.55 8.37 8.37 2h59D1 LEU 12 HA -0.01 0.02 0.53 -0.75 4.35 4.13 2h59D1 LEU 12 HB2 0.03 -0.08 0.12 -0.04 1.64 1.66 2h59D1 LEU 12 HB3 0.02 0.07 -0.47 -0.04 1.64 1.22 2h59D1 LEU 12 HG 0.07 0.32 -0.10 -0.04 1.64 1.89 2h59D1 LEU 12 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 2h59D1 LEU 12 HD23 0.03 0.07 -0.02 -0.04 0.89 0.93 2h59D1 MET 13 H -0.07 0.09 0.13 -0.55 8.47 8.07 2h59D1 MET 13 HA -0.19 0.08 0.61 -0.75 4.52 4.26 2h59D1 MET 13 HB2 -0.65 0.01 0.05 -0.04 2.15 1.52 2h59D1 MET 13 HB3 -1.17 0.01 0.10 -0.04 2.03 0.93 2h59D1 MET 13 HG2 -0.20 -0.01 0.08 -0.04 2.63 2.45 2h59D1 MET 13 HG3 -0.43 0.02 0.04 -0.04 2.56 2.16 2h59D1 MET 13 HE3 -0.26 -0.00 0.04 -0.04 2.10 1.84 2h59D1 PHE 14 H -0.06 0.10 0.08 -0.55 8.34 7.92 2h59D1 PHE 14 HA -0.00 0.07 0.25 -0.75 4.62 4.18 2h59D1 PHE 14 HB2 -0.00 0.04 0.02 -0.04 3.15 3.16 2h59D1 PHE 14 HB3 -0.00 0.01 0.06 -0.04 3.06 3.08 2h59D1 PHE 14 HD2 -0.00 0.11 -0.28 -0.04 7.28 7.07 2h59D1 PHE 14 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.31 2h59D1 PHE 14 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27