============================================================================= 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 4.207 2.176 0.200 -99.200 -91.000 PHE 6 1.000 10.634 -3.724 1.696 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA16 HIS 1 HA -0.00 0.08 0.17 -0.75 4.63 4.13 1n6tA16 HIS 1 HB2 0.00 0.01 0.17 -0.04 3.26 3.41 1n6tA16 HIS 1 HB3 0.01 0.10 0.10 -0.04 3.20 3.37 1n6tA16 HIS 1 HD2 0.02 0.03 0.09 -0.04 6.97 7.07 1n6tA16 HIS 1 HE1 0.04 0.09 0.01 -0.04 7.75 7.84 1n6tA16 LYS 2 H 0.19 0.20 0.13 -0.55 8.42 8.38 1n6tA16 LYS 2 HA -0.13 0.12 0.49 -0.75 4.32 4.04 1n6tA16 LYS 2 HB2 0.03 0.03 0.12 -0.04 1.87 2.00 1n6tA16 LYS 2 HB3 0.07 0.03 0.06 -0.04 1.79 1.91 1n6tA16 LYS 2 HG2 -0.31 -0.04 0.17 -0.04 1.46 1.24 1n6tA16 LYS 2 HG3 -0.13 0.03 0.06 -0.04 1.46 1.39 1n6tA16 LYS 2 HD2 -0.07 0.02 0.01 -0.04 1.69 1.61 1n6tA16 LYS 2 HD3 0.00 -0.00 -0.02 -0.04 1.68 1.62 1n6tA16 LYS 2 HE2 -0.81 -0.03 -0.01 -0.04 2.99 2.10 1n6tA16 LYS 2 HE3 -0.43 0.02 -0.00 -0.04 2.99 2.54 1n6tA16 THR 3 H -1.23 0.11 -0.52 -0.55 8.28 6.09 1n6tA16 THR 3 HA 0.12 0.14 0.55 -0.75 4.39 4.44 1n6tA16 THR 3 HB -0.78 0.06 0.03 -0.04 4.32 3.59 1n6tA16 THR 3 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1n6tA16 ASP 4 H -0.21 0.42 -0.18 -0.55 8.40 7.88 1n6tA16 ASP 4 HA -0.02 0.11 0.55 -0.75 4.63 4.52 1n6tA16 ASP 4 HB2 -0.05 0.09 0.12 -0.04 2.71 2.83 1n6tA16 ASP 4 HB3 -0.04 0.06 -0.03 -0.04 2.70 2.66 1n6tA16 SER 5 H -0.12 0.16 -0.41 -0.55 8.46 7.54 1n6tA16 SER 5 HA -0.06 0.11 0.45 -0.75 4.49 4.23 1n6tA16 SER 5 HB2 -0.19 0.01 0.14 -0.04 3.95 3.87 1n6tA16 SER 5 HB3 -0.21 0.02 -0.02 -0.04 3.93 3.68 1n6tA16 PHE 6 H 0.04 0.24 -0.56 -0.55 8.34 7.50 1n6tA16 PHE 6 HA -0.03 0.10 0.45 -0.75 4.62 4.38 1n6tA16 PHE 6 HB2 -0.05 0.28 0.11 -0.04 3.15 3.45 1n6tA16 PHE 6 HB3 -0.03 -0.02 -0.02 -0.04 3.06 2.95 1n6tA16 PHE 6 HD2 -0.04 -0.02 0.09 -0.04 7.28 7.28 1n6tA16 PHE 6 HE2 -0.01 -0.03 -0.01 -0.04 7.38 7.29 1n6tA16 PHE 6 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1n6tA16 VAL 7 H 0.07 0.31 -0.53 -0.55 8.24 7.54 1n6tA16 VAL 7 HA 0.05 0.05 0.38 -0.75 4.13 3.85 1n6tA16 VAL 7 HB 0.02 0.24 0.10 -0.04 2.12 2.43 1n6tA16 VAL 7 HG13 0.01 -0.03 0.04 -0.04 0.97 0.96 1n6tA16 VAL 7 HG23 0.02 -0.01 0.09 -0.04 0.95 1.01 1n6tA16 GLY 8 H 0.02 0.34 -0.64 -0.55 8.43 7.60 1n6tA16 GLY 8 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1n6tA16 GLY 8 HA3 0.00 0.09 0.25 -0.51 4.01 3.84 1n6tA16 LEU 9 H 0.07 0.52 -0.53 -0.55 8.37 7.88 1n6tA16 LEU 9 HA 0.04 0.04 0.41 -0.75 4.35 4.08 1n6tA16 LEU 9 HB2 0.13 0.19 0.17 -0.04 1.64 2.09 1n6tA16 LEU 9 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.60 1n6tA16 LEU 9 HG 0.08 -0.05 0.04 -0.04 1.64 1.67 1n6tA16 LEU 9 HD13 0.03 -0.00 0.07 -0.04 0.93 0.98 1n6tA16 LEU 9 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 1n6tA16 MET 10 H 0.03 0.43 -0.47 -0.55 8.47 7.92 1n6tA16 MET 10 HA 0.01 0.08 0.32 -0.75 4.52 4.17 1n6tA16 MET 10 HB2 0.01 -0.06 0.06 -0.04 2.15 2.12 1n6tA16 MET 10 HB3 0.01 0.19 0.12 -0.04 2.03 2.32 1n6tA16 MET 10 HG2 0.01 -0.00 0.05 -0.04 2.63 2.64 1n6tA16 MET 10 HG3 0.01 -0.05 0.03 -0.04 2.56 2.51 1n6tA16 MET 10 HE3 0.00 -0.02 0.01 -0.04 2.10 2.06