============================================================================= 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 2.337 2.753 -3.214 -99.200 -91.000 PHE 6 1.000 3.328 -9.643 1.052 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA19 HIS 1 HA 0.02 0.03 0.21 -0.75 4.63 4.14 1n6tA19 HIS 1 HB2 0.02 -0.00 0.07 -0.04 3.26 3.31 1n6tA19 HIS 1 HB3 0.02 0.03 -0.07 -0.04 3.20 3.14 1n6tA19 HIS 1 HD2 0.01 0.00 0.03 -0.04 6.97 6.97 1n6tA19 HIS 1 HE1 0.01 0.03 0.01 -0.04 7.75 7.75 1n6tA19 LYS 2 H 0.12 0.22 0.16 -0.55 8.42 8.37 1n6tA19 LYS 2 HA 0.12 0.19 0.75 -0.75 4.32 4.63 1n6tA19 LYS 2 HB2 0.10 0.04 0.10 -0.04 1.87 2.07 1n6tA19 LYS 2 HB3 0.09 0.02 0.10 -0.04 1.79 1.96 1n6tA19 LYS 2 HG2 0.10 -0.05 -0.07 -0.04 1.46 1.40 1n6tA19 LYS 2 HG3 0.17 0.02 -0.14 -0.04 1.46 1.46 1n6tA19 LYS 2 HD2 0.07 0.02 0.02 -0.04 1.69 1.75 1n6tA19 LYS 2 HD3 0.06 0.00 0.04 -0.04 1.68 1.74 1n6tA19 LYS 2 HE2 0.04 0.01 -0.00 -0.04 2.99 3.00 1n6tA19 LYS 2 HE3 0.07 -0.01 -0.03 -0.04 2.99 2.98 1n6tA19 THR 3 H 0.07 0.18 0.06 -0.55 8.28 8.05 1n6tA19 THR 3 HA 0.01 0.14 0.51 -0.75 4.39 4.30 1n6tA19 THR 3 HB -0.01 0.05 0.06 -0.04 4.32 4.37 1n6tA19 THR 3 HG23 -0.15 0.02 0.01 -0.04 1.22 1.06 1n6tA19 ASP 4 H 0.05 0.13 -0.40 -0.55 8.40 7.63 1n6tA19 ASP 4 HA 0.03 0.16 0.55 -0.75 4.63 4.62 1n6tA19 ASP 4 HB2 -0.03 -0.00 0.02 -0.04 2.71 2.65 1n6tA19 ASP 4 HB3 -0.04 0.12 -0.06 -0.04 2.70 2.68 1n6tA19 SER 5 H 0.12 0.12 -0.56 -0.55 8.46 7.60 1n6tA19 SER 5 HA 0.04 0.08 0.41 -0.75 4.49 4.27 1n6tA19 SER 5 HB2 0.10 0.09 0.21 -0.04 3.95 4.32 1n6tA19 SER 5 HB3 0.01 -0.02 0.03 -0.04 3.93 3.92 1n6tA19 PHE 6 H 0.36 0.22 -0.73 -0.55 8.34 7.63 1n6tA19 PHE 6 HA 0.00 0.08 0.37 -0.75 4.62 4.31 1n6tA19 PHE 6 HB2 -0.00 0.32 0.05 -0.04 3.15 3.48 1n6tA19 PHE 6 HB3 -0.00 -0.03 -0.03 -0.04 3.06 2.96 1n6tA19 PHE 6 HD2 0.00 0.09 0.07 -0.04 7.28 7.40 1n6tA19 PHE 6 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 1n6tA19 PHE 6 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1n6tA19 VAL 7 H 0.10 0.46 -0.57 -0.55 8.24 7.69 1n6tA19 VAL 7 HA 0.06 0.03 0.40 -0.75 4.13 3.87 1n6tA19 VAL 7 HB 0.03 0.08 0.06 -0.04 2.12 2.24 1n6tA19 VAL 7 HG13 0.02 -0.02 0.05 -0.04 0.97 0.98 1n6tA19 VAL 7 HG23 0.04 -0.04 0.08 -0.04 0.95 0.99 1n6tA19 GLY 8 H 0.02 0.46 -0.44 -0.55 8.43 7.92 1n6tA19 GLY 8 HA2 -0.00 0.06 0.36 -0.51 4.01 3.92 1n6tA19 GLY 8 HA3 -0.02 0.04 0.28 -0.51 4.01 3.80 1n6tA19 LEU 9 H 0.00 0.42 -0.60 -0.55 8.37 7.65 1n6tA19 LEU 9 HA -0.02 0.05 0.50 -0.75 4.35 4.13 1n6tA19 LEU 9 HB2 -0.02 0.12 0.14 -0.04 1.64 1.84 1n6tA19 LEU 9 HB3 0.03 -0.03 -0.02 -0.04 1.64 1.58 1n6tA19 LEU 9 HG -0.04 0.00 0.08 -0.04 1.64 1.64 1n6tA19 LEU 9 HD13 -0.11 -0.02 0.02 -0.04 0.93 0.78 1n6tA19 LEU 9 HD23 0.01 -0.02 0.01 -0.04 0.89 0.86 1n6tA19 MET 10 H 0.02 0.38 -0.37 -0.55 8.47 7.95 1n6tA19 MET 10 HA 0.01 0.11 0.39 -0.75 4.52 4.28 1n6tA19 MET 10 HB2 0.02 -0.06 0.05 -0.04 2.15 2.12 1n6tA19 MET 10 HB3 0.02 0.24 0.15 -0.04 2.03 2.39 1n6tA19 MET 10 HG2 0.01 -0.00 0.05 -0.04 2.63 2.65 1n6tA19 MET 10 HG3 0.01 -0.04 0.03 -0.04 2.56 2.52 1n6tA19 MET 10 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06