============================================================================= 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 3.059 -3.016 -2.558 -99.200 -91.000 PHE 6 1.000 0.904 5.263 -9.110 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA13 HIS 1 HA -0.02 0.06 0.19 -0.75 4.63 4.10 1n6tA13 HIS 1 HB2 -0.03 0.05 0.08 -0.04 3.26 3.32 1n6tA13 HIS 1 HB3 -0.06 -0.20 0.10 -0.04 3.20 3.01 1n6tA13 HIS 1 HD2 -0.02 0.03 0.05 -0.04 6.97 6.98 1n6tA13 HIS 1 HE1 -0.03 0.04 0.02 -0.04 7.75 7.74 1n6tA13 LYS 2 H -0.01 0.20 0.11 -0.55 8.42 8.16 1n6tA13 LYS 2 HA 0.04 0.17 0.66 -0.75 4.32 4.43 1n6tA13 LYS 2 HB2 -0.05 0.01 0.12 -0.04 1.87 1.92 1n6tA13 LYS 2 HB3 -0.04 0.04 0.08 -0.04 1.79 1.83 1n6tA13 LYS 2 HG2 0.11 -0.02 0.11 -0.04 1.46 1.61 1n6tA13 LYS 2 HG3 0.02 0.03 0.02 -0.04 1.46 1.49 1n6tA13 LYS 2 HD2 0.03 0.02 0.01 -0.04 1.69 1.72 1n6tA13 LYS 2 HD3 0.06 -0.00 0.03 -0.04 1.68 1.73 1n6tA13 LYS 2 HE2 0.24 -0.02 0.02 -0.04 2.99 3.18 1n6tA13 LYS 2 HE3 0.09 0.02 0.01 -0.04 2.99 3.06 1n6tA13 THR 3 H 0.03 0.10 -0.51 -0.55 8.28 7.35 1n6tA13 THR 3 HA -0.29 0.19 0.65 -0.75 4.39 4.18 1n6tA13 THR 3 HB -0.03 0.05 0.00 -0.04 4.32 4.31 1n6tA13 THR 3 HG23 -0.09 0.02 -0.00 -0.04 1.22 1.10 1n6tA13 ASP 4 H 0.04 0.28 -0.14 -0.55 8.40 8.04 1n6tA13 ASP 4 HA 0.05 0.13 0.49 -0.75 4.63 4.55 1n6tA13 ASP 4 HB2 0.03 0.01 0.08 -0.04 2.71 2.80 1n6tA13 ASP 4 HB3 0.05 0.16 0.09 -0.04 2.70 2.96 1n6tA13 SER 5 H 0.10 0.11 -0.37 -0.55 8.46 7.75 1n6tA13 SER 5 HA 0.08 0.14 0.47 -0.75 4.49 4.41 1n6tA13 SER 5 HB2 0.15 0.03 0.06 -0.04 3.95 4.15 1n6tA13 SER 5 HB3 0.12 0.03 0.00 -0.04 3.93 4.04 1n6tA13 PHE 6 H 0.32 0.16 -0.61 -0.55 8.34 7.65 1n6tA13 PHE 6 HA 0.01 0.10 0.44 -0.75 4.62 4.41 1n6tA13 PHE 6 HB2 0.01 0.19 0.12 -0.04 3.15 3.44 1n6tA13 PHE 6 HB3 0.01 -0.01 -0.03 -0.04 3.06 2.99 1n6tA13 PHE 6 HD2 0.01 -0.02 -0.00 -0.04 7.28 7.23 1n6tA13 PHE 6 HE2 0.01 -0.02 0.00 -0.04 7.38 7.33 1n6tA13 PHE 6 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 1n6tA13 VAL 7 H 0.13 0.26 -0.56 -0.55 8.24 7.52 1n6tA13 VAL 7 HA 0.07 0.06 0.36 -0.75 4.13 3.86 1n6tA13 VAL 7 HB 0.05 0.24 0.08 -0.04 2.12 2.46 1n6tA13 VAL 7 HG13 0.03 -0.02 -0.00 -0.04 0.97 0.94 1n6tA13 VAL 7 HG23 0.06 -0.01 0.07 -0.04 0.95 1.03 1n6tA13 GLY 8 H 0.05 0.31 -0.63 -0.55 8.43 7.61 1n6tA13 GLY 8 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1n6tA13 GLY 8 HA3 0.00 0.08 0.26 -0.51 4.01 3.84 1n6tA13 LEU 9 H -0.01 0.44 -0.65 -0.55 8.37 7.60 1n6tA13 LEU 9 HA -0.04 0.10 0.57 -0.75 4.35 4.23 1n6tA13 LEU 9 HB2 -0.10 0.13 0.12 -0.04 1.64 1.75 1n6tA13 LEU 9 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 1n6tA13 LEU 9 HG -0.07 0.02 0.04 -0.04 1.64 1.59 1n6tA13 LEU 9 HD13 -0.21 -0.01 0.01 -0.04 0.93 0.67 1n6tA13 LEU 9 HD23 -0.06 -0.02 0.06 -0.04 0.89 0.83 1n6tA13 MET 10 H 0.00 0.41 -0.61 -0.55 8.47 7.73 1n6tA13 MET 10 HA 0.01 0.06 0.28 -0.75 4.52 4.11 1n6tA13 MET 10 HB2 0.02 0.06 0.14 -0.04 2.15 2.33 1n6tA13 MET 10 HB3 0.01 0.01 0.08 -0.04 2.03 2.09 1n6tA13 MET 10 HG2 0.01 -0.03 0.03 -0.04 2.63 2.60 1n6tA13 MET 10 HG3 0.01 -0.02 0.05 -0.04 2.56 2.56 1n6tA13 MET 10 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07