============================================================================= 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 3.195 -3.233 -0.671 -99.200 -91.000 PHE 6 1.000 -3.833 2.788 -8.831 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA4 HIS 1 HA -0.00 0.06 0.18 -0.75 4.63 4.11 1n6tA4 HIS 1 HB2 0.02 -0.05 0.05 -0.04 3.26 3.25 1n6tA4 HIS 1 HB3 0.01 -0.13 0.17 -0.04 3.20 3.20 1n6tA4 HIS 1 HD2 0.00 0.02 0.05 -0.04 6.97 7.00 1n6tA4 HIS 1 HE1 0.01 0.03 0.02 -0.04 7.75 7.77 1n6tA4 LYS 2 H 0.08 0.18 0.14 -0.55 8.42 8.27 1n6tA4 LYS 2 HA -0.03 0.15 0.52 -0.75 4.32 4.21 1n6tA4 LYS 2 HB2 -0.02 -0.01 0.12 -0.04 1.87 1.93 1n6tA4 LYS 2 HB3 -0.08 0.05 0.06 -0.04 1.79 1.78 1n6tA4 LYS 2 HG2 -0.02 0.02 0.00 -0.04 1.46 1.43 1n6tA4 LYS 2 HG3 -0.02 0.01 0.05 -0.04 1.46 1.46 1n6tA4 LYS 2 HD2 -0.08 0.00 0.03 -0.04 1.69 1.60 1n6tA4 LYS 2 HD3 -0.05 0.03 0.01 -0.04 1.68 1.63 1n6tA4 LYS 2 HE2 -0.03 -0.01 0.02 -0.04 2.99 2.92 1n6tA4 LYS 2 HE3 -0.04 0.01 0.01 -0.04 2.99 2.92 1n6tA4 THR 3 H 0.11 0.07 -0.19 -0.55 8.28 7.73 1n6tA4 THR 3 HA 0.28 0.15 0.51 -0.75 4.39 4.57 1n6tA4 THR 3 HB 0.15 0.03 0.01 -0.04 4.32 4.47 1n6tA4 THR 3 HG23 0.16 0.02 0.03 -0.04 1.22 1.38 1n6tA4 ASP 4 H 0.10 0.22 -0.38 -0.55 8.40 7.79 1n6tA4 ASP 4 HA 0.10 0.13 0.57 -0.75 4.63 4.67 1n6tA4 ASP 4 HB2 0.03 -0.03 0.07 -0.04 2.71 2.74 1n6tA4 ASP 4 HB3 0.02 0.20 -0.00 -0.04 2.70 2.88 1n6tA4 SER 5 H 0.02 0.18 -0.42 -0.55 8.46 7.69 1n6tA4 SER 5 HA -0.00 0.09 0.42 -0.75 4.49 4.24 1n6tA4 SER 5 HB2 -0.04 0.05 0.18 -0.04 3.95 4.09 1n6tA4 SER 5 HB3 -0.15 0.11 0.03 -0.04 3.93 3.88 1n6tA4 PHE 6 H 0.13 0.23 -0.72 -0.55 8.34 7.43 1n6tA4 PHE 6 HA 0.01 0.06 0.34 -0.75 4.62 4.28 1n6tA4 PHE 6 HB2 0.01 0.31 0.06 -0.04 3.15 3.49 1n6tA4 PHE 6 HB3 0.01 -0.03 -0.05 -0.04 3.06 2.95 1n6tA4 PHE 6 HD2 0.01 0.07 0.12 -0.04 7.28 7.44 1n6tA4 PHE 6 HE2 0.01 -0.03 0.01 -0.04 7.38 7.32 1n6tA4 PHE 6 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 1n6tA4 VAL 7 H 0.11 0.45 -0.57 -0.55 8.24 7.67 1n6tA4 VAL 7 HA 0.07 0.04 0.42 -0.75 4.13 3.90 1n6tA4 VAL 7 HB 0.04 0.13 0.08 -0.04 2.12 2.33 1n6tA4 VAL 7 HG13 0.03 -0.02 0.01 -0.04 0.97 0.94 1n6tA4 VAL 7 HG23 0.05 -0.02 0.06 -0.04 0.95 1.00 1n6tA4 GLY 8 H 0.04 0.59 -0.38 -0.55 8.43 8.14 1n6tA4 GLY 8 HA2 0.02 0.03 0.37 -0.51 4.01 3.92 1n6tA4 GLY 8 HA3 0.01 0.05 0.29 -0.51 4.01 3.85 1n6tA4 LEU 9 H 0.08 0.37 -0.56 -0.55 8.37 7.72 1n6tA4 LEU 9 HA 0.04 0.07 0.53 -0.75 4.35 4.24 1n6tA4 LEU 9 HB2 0.14 0.26 0.15 -0.04 1.64 2.16 1n6tA4 LEU 9 HB3 0.08 -0.06 -0.00 -0.04 1.64 1.62 1n6tA4 LEU 9 HG 0.05 0.01 0.03 -0.04 1.64 1.70 1n6tA4 LEU 9 HD13 0.12 -0.01 -0.00 -0.04 0.93 0.99 1n6tA4 LEU 9 HD23 0.08 -0.02 0.02 -0.04 0.89 0.93 1n6tA4 MET 10 H 0.04 0.32 -0.42 -0.55 8.47 7.86 1n6tA4 MET 10 HA 0.02 0.06 0.27 -0.75 4.52 4.12 1n6tA4 MET 10 HB2 0.03 -0.00 0.14 -0.04 2.15 2.28 1n6tA4 MET 10 HB3 0.02 0.04 0.10 -0.04 2.03 2.15 1n6tA4 MET 10 HG2 0.01 -0.01 0.05 -0.04 2.63 2.65 1n6tA4 MET 10 HG3 0.02 -0.04 0.02 -0.04 2.56 2.52 1n6tA4 MET 10 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06