============================================================================= 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 4.232 2.406 -0.082 -99.200 -91.000 PHE 6 1.000 5.247 -8.463 -5.753 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA9 HIS 1 HA 0.02 0.05 0.19 -0.75 4.63 4.13 1n6tA9 HIS 1 HB2 0.03 -0.06 0.04 -0.04 3.26 3.24 1n6tA9 HIS 1 HB3 0.03 -0.14 0.16 -0.04 3.20 3.21 1n6tA9 HIS 1 HD2 0.01 0.01 0.04 -0.04 6.97 6.99 1n6tA9 HIS 1 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1n6tA9 LYS 2 H 0.14 0.17 0.14 -0.55 8.42 8.32 1n6tA9 LYS 2 HA 0.05 0.20 0.68 -0.75 4.32 4.49 1n6tA9 LYS 2 HB2 0.05 0.02 0.11 -0.04 1.87 2.01 1n6tA9 LYS 2 HB3 0.10 0.03 0.01 -0.04 1.79 1.89 1n6tA9 LYS 2 HG2 -0.04 -0.01 0.10 -0.04 1.46 1.47 1n6tA9 LYS 2 HG3 -0.01 0.04 0.05 -0.04 1.46 1.50 1n6tA9 LYS 2 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 1n6tA9 LYS 2 HD3 0.02 0.00 0.00 -0.04 1.68 1.66 1n6tA9 LYS 2 HE2 -0.06 0.01 0.00 -0.04 2.99 2.90 1n6tA9 LYS 2 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 1n6tA9 THR 3 H 0.17 0.08 -0.08 -0.55 8.28 7.90 1n6tA9 THR 3 HA 0.33 0.16 0.51 -0.75 4.39 4.63 1n6tA9 THR 3 HB 0.05 0.03 0.03 -0.04 4.32 4.39 1n6tA9 THR 3 HG23 -0.01 0.02 0.02 -0.04 1.22 1.20 1n6tA9 ASP 4 H 0.13 0.17 -0.39 -0.55 8.40 7.77 1n6tA9 ASP 4 HA 0.08 0.16 0.56 -0.75 4.63 4.67 1n6tA9 ASP 4 HB2 0.09 0.03 0.04 -0.04 2.71 2.83 1n6tA9 ASP 4 HB3 0.07 0.09 -0.09 -0.04 2.70 2.73 1n6tA9 SER 5 H 0.10 0.12 -0.53 -0.55 8.46 7.61 1n6tA9 SER 5 HA 0.02 0.10 0.44 -0.75 4.49 4.30 1n6tA9 SER 5 HB2 -0.01 0.08 0.19 -0.04 3.95 4.17 1n6tA9 SER 5 HB3 -0.10 -0.01 0.04 -0.04 3.93 3.82 1n6tA9 PHE 6 H 0.25 0.22 -0.71 -0.55 8.34 7.55 1n6tA9 PHE 6 HA 0.01 0.09 0.43 -0.75 4.62 4.39 1n6tA9 PHE 6 HB2 0.01 0.32 0.06 -0.04 3.15 3.49 1n6tA9 PHE 6 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.98 1n6tA9 PHE 6 HD2 0.01 0.02 0.09 -0.04 7.28 7.36 1n6tA9 PHE 6 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.30 1n6tA9 PHE 6 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1n6tA9 VAL 7 H 0.10 0.43 -0.55 -0.55 8.24 7.67 1n6tA9 VAL 7 HA 0.07 0.07 0.36 -0.75 4.13 3.87 1n6tA9 VAL 7 HB 0.04 0.14 0.08 -0.04 2.12 2.34 1n6tA9 VAL 7 HG13 0.03 -0.01 -0.00 -0.04 0.97 0.94 1n6tA9 VAL 7 HG23 0.05 -0.03 0.06 -0.04 0.95 0.99 1n6tA9 GLY 8 H 0.02 0.37 -0.55 -0.55 8.43 7.72 1n6tA9 GLY 8 HA2 0.01 0.06 0.41 -0.51 4.01 3.98 1n6tA9 GLY 8 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 1n6tA9 LEU 9 H 0.05 0.53 -0.49 -0.55 8.37 7.91 1n6tA9 LEU 9 HA 0.02 0.10 0.57 -0.75 4.35 4.28 1n6tA9 LEU 9 HB2 0.12 0.17 0.15 -0.04 1.64 2.03 1n6tA9 LEU 9 HB3 0.10 -0.02 0.10 -0.04 1.64 1.77 1n6tA9 LEU 9 HG 0.09 -0.03 0.04 -0.04 1.64 1.70 1n6tA9 LEU 9 HD13 0.03 -0.00 0.07 -0.04 0.93 0.99 1n6tA9 LEU 9 HD23 -0.03 -0.00 -0.06 -0.04 0.89 0.75 1n6tA9 MET 10 H 0.03 0.33 -0.78 -0.55 8.47 7.50 1n6tA9 MET 10 HA 0.03 0.08 0.29 -0.75 4.52 4.16 1n6tA9 MET 10 HB2 0.03 0.02 0.10 -0.04 2.15 2.26 1n6tA9 MET 10 HB3 0.02 0.07 0.10 -0.04 2.03 2.17 1n6tA9 MET 10 HG2 0.01 -0.03 0.04 -0.04 2.63 2.61 1n6tA9 MET 10 HG3 0.02 -0.03 0.04 -0.04 2.56 2.55 1n6tA9 MET 10 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07