============================================================================= 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 -0.494 -14.185 -10.296 -99.200 -91.000 PHE 6 1.000 -11.822 -2.437 -10.610 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h59E1 HIS 9 HA 0.00 -0.08 0.19 -0.75 4.63 3.98 2h59E1 HIS 9 HB2 0.00 -0.03 0.00 -0.04 3.26 3.20 2h59E1 HIS 9 HB3 0.01 0.07 -0.08 -0.04 3.20 3.15 2h59E1 HIS 9 HD2 0.01 -0.00 0.04 -0.04 6.97 6.97 2h59E1 HIS 9 HE1 0.00 -0.01 0.01 -0.04 7.75 7.71 2h59E1 LYS 10 H 0.11 0.09 0.08 -0.55 8.42 8.15 2h59E1 LYS 10 HA 0.03 0.13 0.77 -0.75 4.32 4.50 2h59E1 LYS 10 HB2 0.04 -0.04 0.04 -0.04 1.87 1.88 2h59E1 LYS 10 HB3 0.02 0.08 -0.03 -0.04 1.79 1.82 2h59E1 LYS 10 HG2 0.01 0.05 -0.06 -0.04 1.46 1.42 2h59E1 LYS 10 HG3 0.01 -0.02 -0.03 -0.04 1.46 1.38 2h59E1 LYS 10 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2h59E1 LYS 10 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 2h59E1 LYS 10 HE2 -0.00 -0.01 -0.02 -0.04 2.99 2.93 2h59E1 LYS 10 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 2h59E1 LYS 11 H 0.02 0.12 0.15 -0.55 8.42 8.16 2h59E1 LYS 11 HA 0.01 0.07 0.58 -0.75 4.32 4.23 2h59E1 LYS 11 HB2 0.01 0.03 0.14 -0.04 1.87 2.00 2h59E1 LYS 11 HB3 0.00 -0.03 0.16 -0.04 1.79 1.88 2h59E1 LYS 11 HG2 -0.01 -0.02 -0.17 -0.04 1.46 1.22 2h59E1 LYS 11 HG3 -0.00 0.02 0.03 -0.04 1.46 1.46 2h59E1 LYS 11 HD2 -0.00 0.02 0.01 -0.04 1.69 1.68 2h59E1 LYS 11 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 2h59E1 LYS 11 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.88 2h59E1 LYS 11 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2h59E1 LEU 12 H 0.00 0.31 0.26 -0.55 8.37 8.39 2h59E1 LEU 12 HA -0.02 0.03 0.58 -0.75 4.35 4.18 2h59E1 LEU 12 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 2h59E1 LEU 12 HB3 0.01 0.07 -0.23 -0.04 1.64 1.45 2h59E1 LEU 12 HG 0.03 0.21 -0.07 -0.04 1.64 1.77 2h59E1 LEU 12 HD13 0.04 -0.02 -0.14 -0.04 0.93 0.77 2h59E1 LEU 12 HD23 0.05 -0.04 -0.04 -0.04 0.89 0.82 2h59E1 MET 13 H -0.10 0.08 0.12 -0.55 8.47 8.02 2h59E1 MET 13 HA -0.08 0.10 0.64 -0.75 4.52 4.43 2h59E1 MET 13 HB2 -0.51 -0.00 0.03 -0.04 2.15 1.63 2h59E1 MET 13 HB3 -0.55 -0.01 0.15 -0.04 2.03 1.58 2h59E1 MET 13 HG2 -0.27 -0.00 0.06 -0.04 2.63 2.37 2h59E1 MET 13 HG3 -0.51 0.02 0.04 -0.04 2.56 2.07 2h59E1 MET 13 HE3 -0.13 0.01 -0.00 -0.04 2.10 1.93 2h59E1 PHE 14 H 0.09 0.14 0.06 -0.55 8.34 8.08 2h59E1 PHE 14 HA -0.00 0.05 0.13 -0.75 4.62 4.04 2h59E1 PHE 14 HB2 0.00 0.08 -0.73 -0.04 3.15 2.46 2h59E1 PHE 14 HB3 -0.00 0.06 -0.11 -0.04 3.06 2.96 2h59E1 PHE 14 HD2 -0.00 0.02 -0.03 -0.04 7.28 7.23 2h59E1 PHE 14 HE2 0.00 0.01 -0.01 -0.04 7.38 7.35 2h59E1 PHE 14 HZ 0.00 0.01 -0.00 -0.04 7.32 7.29