============================================================================= 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 4.181 2.609 -2.162 -99.200 -91.000 PHE 6 1.000 7.702 -9.048 -4.257 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA14 HIS 1 HA 0.02 0.06 0.18 -0.75 4.63 4.13 1n6tA14 HIS 1 HB2 0.02 0.07 0.08 -0.04 3.26 3.38 1n6tA14 HIS 1 HB3 0.02 -0.20 0.10 -0.04 3.20 3.08 1n6tA14 HIS 1 HD2 0.01 0.03 0.05 -0.04 6.97 7.02 1n6tA14 HIS 1 HE1 0.01 0.04 0.02 -0.04 7.75 7.77 1n6tA14 LYS 2 H -0.11 0.20 0.11 -0.55 8.42 8.06 1n6tA14 LYS 2 HA 0.03 0.17 0.66 -0.75 4.32 4.42 1n6tA14 LYS 2 HB2 -0.09 0.01 0.12 -0.04 1.87 1.87 1n6tA14 LYS 2 HB3 0.01 0.04 0.10 -0.04 1.79 1.90 1n6tA14 LYS 2 HG2 -0.02 0.03 0.00 -0.04 1.46 1.43 1n6tA14 LYS 2 HG3 -0.03 0.03 0.03 -0.04 1.46 1.45 1n6tA14 LYS 2 HD2 0.01 -0.01 0.09 -0.04 1.69 1.74 1n6tA14 LYS 2 HD3 -0.00 -0.03 0.07 -0.04 1.68 1.68 1n6tA14 LYS 2 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1n6tA14 LYS 2 HE3 -0.03 0.01 0.01 -0.04 2.99 2.93 1n6tA14 THR 3 H 0.13 0.09 -0.51 -0.55 8.28 7.45 1n6tA14 THR 3 HA 0.15 0.19 0.66 -0.75 4.39 4.64 1n6tA14 THR 3 HB 0.09 0.05 0.01 -0.04 4.32 4.43 1n6tA14 THR 3 HG23 0.01 0.02 0.01 -0.04 1.22 1.22 1n6tA14 ASP 4 H 0.09 0.27 -0.13 -0.55 8.40 8.09 1n6tA14 ASP 4 HA 0.07 0.16 0.55 -0.75 4.63 4.66 1n6tA14 ASP 4 HB2 0.06 0.08 0.11 -0.04 2.71 2.92 1n6tA14 ASP 4 HB3 0.05 0.06 -0.06 -0.04 2.70 2.71 1n6tA14 SER 5 H 0.08 0.11 -0.36 -0.55 8.46 7.75 1n6tA14 SER 5 HA 0.03 0.12 0.43 -0.75 4.49 4.32 1n6tA14 SER 5 HB2 0.03 0.03 0.11 -0.04 3.95 4.07 1n6tA14 SER 5 HB3 0.00 0.10 -0.04 -0.04 3.93 3.96 1n6tA14 PHE 6 H 0.22 0.19 -0.77 -0.55 8.34 7.42 1n6tA14 PHE 6 HA 0.00 0.10 0.45 -0.75 4.62 4.41 1n6tA14 PHE 6 HB2 0.01 0.11 0.07 -0.04 3.15 3.30 1n6tA14 PHE 6 HB3 0.01 0.03 -0.06 -0.04 3.06 3.00 1n6tA14 PHE 6 HD2 0.00 0.03 0.07 -0.04 7.28 7.34 1n6tA14 PHE 6 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 1n6tA14 PHE 6 HZ -0.00 -0.01 0.01 -0.04 7.32 7.28 1n6tA14 VAL 7 H 0.11 0.40 -0.57 -0.55 8.24 7.62 1n6tA14 VAL 7 HA 0.09 0.06 0.41 -0.75 4.13 3.94 1n6tA14 VAL 7 HB 0.05 0.14 0.09 -0.04 2.12 2.36 1n6tA14 VAL 7 HG13 0.03 -0.01 0.00 -0.04 0.97 0.95 1n6tA14 VAL 7 HG23 0.06 -0.03 0.08 -0.04 0.95 1.02 1n6tA14 GLY 8 H 0.02 0.32 -0.47 -0.55 8.43 7.75 1n6tA14 GLY 8 HA2 0.00 0.10 0.42 -0.51 4.01 4.02 1n6tA14 GLY 8 HA3 -0.02 0.05 0.26 -0.51 4.01 3.79 1n6tA14 LEU 9 H 0.02 0.37 -0.57 -0.55 8.37 7.64 1n6tA14 LEU 9 HA -0.03 0.04 0.39 -0.75 4.35 3.98 1n6tA14 LEU 9 HB2 -0.07 -0.01 0.14 -0.04 1.64 1.66 1n6tA14 LEU 9 HB3 0.14 0.04 0.02 -0.04 1.64 1.80 1n6tA14 LEU 9 HG -0.00 -0.01 0.13 -0.04 1.64 1.72 1n6tA14 LEU 9 HD13 -0.25 -0.02 0.03 -0.04 0.93 0.65 1n6tA14 LEU 9 HD23 0.18 -0.01 -0.00 -0.04 0.89 1.01 1n6tA14 MET 10 H 0.03 0.30 -0.71 -0.55 8.47 7.54 1n6tA14 MET 10 HA 0.03 0.07 0.25 -0.75 4.52 4.13 1n6tA14 MET 10 HB2 0.04 0.09 0.08 -0.04 2.15 2.31 1n6tA14 MET 10 HB3 0.02 0.02 0.06 -0.04 2.03 2.09 1n6tA14 MET 10 HG2 0.02 -0.02 0.02 -0.04 2.63 2.61 1n6tA14 MET 10 HG3 0.02 -0.03 0.03 -0.04 2.56 2.54 1n6tA14 MET 10 HE3 0.01 -0.01 0.01 -0.04 2.10 2.08