============================================================================= 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 3.910 -2.404 0.385 -99.200 -91.000 PHE 6 1.000 -0.250 -1.166 -10.676 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA8 HIS 1 HA 0.02 0.04 0.21 -0.75 4.63 4.15 1n6tA8 HIS 1 HB2 0.03 -0.09 0.04 -0.04 3.26 3.21 1n6tA8 HIS 1 HB3 0.04 -0.05 0.12 -0.04 3.20 3.27 1n6tA8 HIS 1 HD2 0.02 0.01 0.05 -0.04 6.97 7.00 1n6tA8 HIS 1 HE1 0.01 0.03 0.02 -0.04 7.75 7.76 1n6tA8 LYS 2 H 0.16 0.20 0.11 -0.55 8.42 8.33 1n6tA8 LYS 2 HA 0.06 0.17 0.67 -0.75 4.32 4.47 1n6tA8 LYS 2 HB2 0.08 0.02 0.12 -0.04 1.87 2.05 1n6tA8 LYS 2 HB3 0.10 0.04 0.08 -0.04 1.79 1.97 1n6tA8 LYS 2 HG2 0.01 0.04 0.04 -0.04 1.46 1.50 1n6tA8 LYS 2 HG3 -0.00 0.04 0.04 -0.04 1.46 1.49 1n6tA8 LYS 2 HD2 -0.11 -0.04 0.14 -0.04 1.69 1.63 1n6tA8 LYS 2 HD3 -0.09 -0.01 0.06 -0.04 1.68 1.60 1n6tA8 LYS 2 HE2 -0.22 0.02 -0.01 -0.04 2.99 2.74 1n6tA8 LYS 2 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1n6tA8 THR 3 H 0.19 0.10 -0.50 -0.55 8.28 7.51 1n6tA8 THR 3 HA 0.34 0.17 0.59 -0.75 4.39 4.74 1n6tA8 THR 3 HB 0.11 0.05 0.01 -0.04 4.32 4.45 1n6tA8 THR 3 HG23 0.00 0.02 0.01 -0.04 1.22 1.21 1n6tA8 ASP 4 H 0.12 0.28 -0.16 -0.55 8.40 8.10 1n6tA8 ASP 4 HA 0.09 0.15 0.53 -0.75 4.63 4.64 1n6tA8 ASP 4 HB2 0.05 0.11 0.02 -0.04 2.71 2.85 1n6tA8 ASP 4 HB3 0.04 0.01 0.07 -0.04 2.70 2.79 1n6tA8 SER 5 H 0.09 0.10 -0.39 -0.55 8.46 7.71 1n6tA8 SER 5 HA 0.01 0.12 0.43 -0.75 4.49 4.29 1n6tA8 SER 5 HB2 -0.01 -0.00 0.10 -0.04 3.95 3.99 1n6tA8 SER 5 HB3 -0.11 0.04 -0.03 -0.04 3.93 3.79 1n6tA8 PHE 6 H 0.24 0.20 -0.64 -0.55 8.34 7.58 1n6tA8 PHE 6 HA 0.01 0.09 0.41 -0.75 4.62 4.37 1n6tA8 PHE 6 HB2 0.01 0.30 0.09 -0.04 3.15 3.51 1n6tA8 PHE 6 HB3 0.01 -0.01 -0.03 -0.04 3.06 2.98 1n6tA8 PHE 6 HD2 0.01 0.05 0.13 -0.04 7.28 7.43 1n6tA8 PHE 6 HE2 0.00 -0.03 -0.01 -0.04 7.38 7.30 1n6tA8 PHE 6 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 1n6tA8 VAL 7 H 0.11 0.35 -0.58 -0.55 8.24 7.58 1n6tA8 VAL 7 HA 0.08 0.06 0.40 -0.75 4.13 3.91 1n6tA8 VAL 7 HB 0.05 0.23 0.10 -0.04 2.12 2.46 1n6tA8 VAL 7 HG13 0.03 -0.02 0.00 -0.04 0.97 0.94 1n6tA8 VAL 7 HG23 0.06 -0.02 0.07 -0.04 0.95 1.02 1n6tA8 GLY 8 H 0.03 0.39 -0.53 -0.55 8.43 7.77 1n6tA8 GLY 8 HA2 0.01 0.02 0.33 -0.51 4.01 3.87 1n6tA8 GLY 8 HA3 -0.01 0.09 0.26 -0.51 4.01 3.84 1n6tA8 LEU 9 H 0.05 0.44 -0.62 -0.55 8.37 7.70 1n6tA8 LEU 9 HA 0.02 0.04 0.41 -0.75 4.35 4.07 1n6tA8 LEU 9 HB2 0.10 0.12 0.14 -0.04 1.64 1.96 1n6tA8 LEU 9 HB3 0.08 -0.01 -0.02 -0.04 1.64 1.65 1n6tA8 LEU 9 HG 0.10 -0.04 0.04 -0.04 1.64 1.69 1n6tA8 LEU 9 HD13 0.04 -0.00 0.03 -0.04 0.93 0.95 1n6tA8 LEU 9 HD23 0.02 -0.01 0.02 -0.04 0.89 0.88 1n6tA8 MET 10 H 0.03 0.50 -0.44 -0.55 8.47 8.02 1n6tA8 MET 10 HA 0.02 0.08 0.31 -0.75 4.52 4.17 1n6tA8 MET 10 HB2 0.02 -0.07 0.06 -0.04 2.15 2.12 1n6tA8 MET 10 HB3 0.03 -0.03 0.09 -0.04 2.03 2.08 1n6tA8 MET 10 HG2 0.02 -0.07 0.08 -0.04 2.63 2.62 1n6tA8 MET 10 HG3 0.02 0.08 0.07 -0.04 2.56 2.69 1n6tA8 MET 10 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05