============================================================================= 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 0.887 3.173 -1.660 -99.200 -91.000 PHE 6 1.000 11.461 -2.609 0.173 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA3 HIS 1 HA 0.02 0.07 0.17 -0.75 4.63 4.14 1n6tA3 HIS 1 HB2 0.03 -0.12 0.06 -0.04 3.26 3.20 1n6tA3 HIS 1 HB3 0.03 -0.07 0.17 -0.04 3.20 3.29 1n6tA3 HIS 1 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 1n6tA3 HIS 1 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1n6tA3 LYS 2 H 0.17 0.19 0.14 -0.55 8.42 8.36 1n6tA3 LYS 2 HA 0.09 0.15 0.52 -0.75 4.32 4.32 1n6tA3 LYS 2 HB2 0.08 0.03 0.12 -0.04 1.87 2.06 1n6tA3 LYS 2 HB3 0.12 0.02 0.05 -0.04 1.79 1.95 1n6tA3 LYS 2 HG2 0.07 0.01 0.02 -0.04 1.46 1.52 1n6tA3 LYS 2 HG3 0.02 0.02 0.09 -0.04 1.46 1.55 1n6tA3 LYS 2 HD2 0.02 0.02 0.02 -0.04 1.69 1.70 1n6tA3 LYS 2 HD3 0.05 -0.00 0.01 -0.04 1.68 1.70 1n6tA3 LYS 2 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1n6tA3 LYS 2 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1n6tA3 THR 3 H 0.16 0.08 -0.21 -0.55 8.28 7.77 1n6tA3 THR 3 HA 0.25 0.14 0.49 -0.75 4.39 4.52 1n6tA3 THR 3 HB 0.04 0.04 0.01 -0.04 4.32 4.37 1n6tA3 THR 3 HG23 -0.10 0.02 0.01 -0.04 1.22 1.10 1n6tA3 ASP 4 H 0.14 0.25 -0.39 -0.55 8.40 7.86 1n6tA3 ASP 4 HA 0.09 0.13 0.57 -0.75 4.63 4.67 1n6tA3 ASP 4 HB2 0.09 -0.03 0.06 -0.04 2.71 2.79 1n6tA3 ASP 4 HB3 0.08 0.26 0.06 -0.04 2.70 3.06 1n6tA3 SER 5 H 0.13 0.18 -0.36 -0.55 8.46 7.87 1n6tA3 SER 5 HA 0.04 0.09 0.45 -0.75 4.49 4.32 1n6tA3 SER 5 HB2 0.05 0.01 0.21 -0.04 3.95 4.18 1n6tA3 SER 5 HB3 -0.02 0.00 0.00 -0.04 3.93 3.87 1n6tA3 PHE 6 H 0.32 0.23 -0.64 -0.55 8.34 7.70 1n6tA3 PHE 6 HA 0.01 0.06 0.33 -0.75 4.62 4.27 1n6tA3 PHE 6 HB2 0.01 0.34 0.06 -0.04 3.15 3.53 1n6tA3 PHE 6 HB3 0.01 -0.02 -0.06 -0.04 3.06 2.94 1n6tA3 PHE 6 HD2 0.01 0.07 0.10 -0.04 7.28 7.41 1n6tA3 PHE 6 HE2 0.01 -0.03 -0.02 -0.04 7.38 7.29 1n6tA3 PHE 6 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26 1n6tA3 VAL 7 H 0.12 0.39 -0.64 -0.55 8.24 7.56 1n6tA3 VAL 7 HA 0.08 0.04 0.37 -0.75 4.13 3.86 1n6tA3 VAL 7 HB 0.05 0.13 0.07 -0.04 2.12 2.32 1n6tA3 VAL 7 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.93 1n6tA3 VAL 7 HG23 0.06 0.03 0.07 -0.04 0.95 1.07 1n6tA3 GLY 8 H 0.02 0.64 -0.42 -0.55 8.43 8.13 1n6tA3 GLY 8 HA2 0.00 -0.01 0.32 -0.51 4.01 3.82 1n6tA3 GLY 8 HA3 -0.02 0.07 0.28 -0.51 4.01 3.83 1n6tA3 LEU 9 H 0.02 0.47 -0.63 -0.55 8.37 7.69 1n6tA3 LEU 9 HA -0.00 0.04 0.44 -0.75 4.35 4.08 1n6tA3 LEU 9 HB2 0.01 -0.07 0.09 -0.04 1.64 1.63 1n6tA3 LEU 9 HB3 0.07 0.16 0.11 -0.04 1.64 1.93 1n6tA3 LEU 9 HG 0.02 0.02 0.08 -0.04 1.64 1.73 1n6tA3 LEU 9 HD13 0.05 -0.02 0.02 -0.04 0.93 0.93 1n6tA3 LEU 9 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 1n6tA3 MET 10 H 0.03 0.65 -0.28 -0.55 8.47 8.31 1n6tA3 MET 10 HA 0.02 0.06 0.30 -0.75 4.52 4.15 1n6tA3 MET 10 HB2 0.03 0.16 0.17 -0.04 2.15 2.46 1n6tA3 MET 10 HB3 0.02 -0.03 0.07 -0.04 2.03 2.05 1n6tA3 MET 10 HG2 0.01 -0.03 0.04 -0.04 2.63 2.61 1n6tA3 MET 10 HG3 0.02 -0.01 0.02 -0.04 2.56 2.55 1n6tA3 MET 10 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07