============================================================================= 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 5.089 -0.183 0.304 -99.200 -91.000 PHE 6 1.000 -0.792 -5.092 -8.909 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA5 HIS 1 HA 0.00 0.06 0.18 -0.75 4.63 4.12 1n6tA5 HIS 1 HB2 -0.02 -0.05 0.05 -0.04 3.26 3.21 1n6tA5 HIS 1 HB3 -0.02 -0.13 0.16 -0.04 3.20 3.16 1n6tA5 HIS 1 HD2 -0.01 0.01 0.03 -0.04 6.97 6.96 1n6tA5 HIS 1 HE1 -0.01 0.03 0.02 -0.04 7.75 7.76 1n6tA5 LYS 2 H 0.12 0.18 0.14 -0.55 8.42 8.30 1n6tA5 LYS 2 HA 0.10 0.16 0.53 -0.75 4.32 4.35 1n6tA5 LYS 2 HB2 0.06 0.03 0.13 -0.04 1.87 2.05 1n6tA5 LYS 2 HB3 0.02 0.03 0.04 -0.04 1.79 1.83 1n6tA5 LYS 2 HG2 0.22 0.02 0.02 -0.04 1.46 1.67 1n6tA5 LYS 2 HG3 0.15 0.01 0.11 -0.04 1.46 1.69 1n6tA5 LYS 2 HD2 0.07 0.02 0.02 -0.04 1.69 1.76 1n6tA5 LYS 2 HD3 0.06 -0.00 0.03 -0.04 1.68 1.72 1n6tA5 LYS 2 HE2 0.15 -0.00 -0.00 -0.04 2.99 3.09 1n6tA5 LYS 2 HE3 0.11 0.02 0.00 -0.04 2.99 3.08 1n6tA5 THR 3 H 0.02 0.09 -0.17 -0.55 8.28 7.67 1n6tA5 THR 3 HA -0.30 0.13 0.48 -0.75 4.39 3.95 1n6tA5 THR 3 HB -0.05 0.03 0.02 -0.04 4.32 4.28 1n6tA5 THR 3 HG23 -0.12 0.02 0.01 -0.04 1.22 1.09 1n6tA5 ASP 4 H 0.08 0.24 -0.42 -0.55 8.40 7.76 1n6tA5 ASP 4 HA 0.06 0.10 0.49 -0.75 4.63 4.53 1n6tA5 ASP 4 HB2 0.07 0.24 0.11 -0.04 2.71 3.09 1n6tA5 ASP 4 HB3 0.05 0.02 -0.05 -0.04 2.70 2.67 1n6tA5 SER 5 H 0.13 0.19 -0.38 -0.55 8.46 7.86 1n6tA5 SER 5 HA 0.07 0.11 0.48 -0.75 4.49 4.40 1n6tA5 SER 5 HB2 0.11 0.04 0.16 -0.04 3.95 4.22 1n6tA5 SER 5 HB3 0.17 0.06 0.02 -0.04 3.93 4.14 1n6tA5 PHE 6 H 0.34 0.22 -0.51 -0.55 8.34 7.84 1n6tA5 PHE 6 HA 0.01 0.08 0.44 -0.75 4.62 4.40 1n6tA5 PHE 6 HB2 0.01 0.26 0.14 -0.04 3.15 3.52 1n6tA5 PHE 6 HB3 0.01 -0.02 -0.02 -0.04 3.06 2.98 1n6tA5 PHE 6 HD2 0.01 0.08 0.02 -0.04 7.28 7.35 1n6tA5 PHE 6 HE2 0.01 -0.02 -0.02 -0.04 7.38 7.31 1n6tA5 PHE 6 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.25 1n6tA5 VAL 7 H 0.13 0.31 -0.55 -0.55 8.24 7.59 1n6tA5 VAL 7 HA 0.07 0.03 0.35 -0.75 4.13 3.83 1n6tA5 VAL 7 HB 0.06 0.09 0.15 -0.04 2.12 2.38 1n6tA5 VAL 7 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.85 1n6tA5 VAL 7 HG23 0.03 -0.02 0.06 -0.04 0.95 0.99 1n6tA5 GLY 8 H 0.04 0.36 -0.71 -0.55 8.43 7.56 1n6tA5 GLY 8 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 1n6tA5 GLY 8 HA3 -0.01 0.09 0.25 -0.51 4.01 3.82 1n6tA5 LEU 9 H -0.00 0.61 -0.57 -0.55 8.37 7.86 1n6tA5 LEU 9 HA -0.04 0.03 0.42 -0.75 4.35 4.00 1n6tA5 LEU 9 HB2 -0.07 -0.04 0.11 -0.04 1.64 1.59 1n6tA5 LEU 9 HB3 0.01 0.09 0.08 -0.04 1.64 1.77 1n6tA5 LEU 9 HG -0.01 0.01 0.01 -0.04 1.64 1.61 1n6tA5 LEU 9 HD13 -0.04 -0.02 0.04 -0.04 0.93 0.87 1n6tA5 LEU 9 HD23 0.03 -0.01 -0.05 -0.04 0.89 0.81 1n6tA5 MET 10 H 0.01 0.68 -0.32 -0.55 8.47 8.29 1n6tA5 MET 10 HA 0.01 0.07 0.33 -0.75 4.52 4.17 1n6tA5 MET 10 HB2 0.02 0.23 0.16 -0.04 2.15 2.51 1n6tA5 MET 10 HB3 0.01 -0.04 0.07 -0.04 2.03 2.03 1n6tA5 MET 10 HG2 0.01 -0.01 -0.00 -0.04 2.63 2.58 1n6tA5 MET 10 HG3 0.02 -0.04 0.03 -0.04 2.56 2.53 1n6tA5 MET 10 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07