============================================================================= 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 1.756 3.039 -2.640 -99.200 -91.000 PHE 6 1.000 11.848 -5.221 0.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA11 HIS 1 HA 0.00 0.06 0.17 -0.75 4.63 4.12 1n6tA11 HIS 1 HB2 -0.00 0.04 0.07 -0.04 3.26 3.34 1n6tA11 HIS 1 HB3 -0.01 -0.22 0.16 -0.04 3.20 3.08 1n6tA11 HIS 1 HD2 -0.01 -0.02 0.06 -0.04 6.97 6.96 1n6tA11 HIS 1 HE1 -0.00 0.04 0.02 -0.04 7.75 7.76 1n6tA11 LYS 2 H 0.10 0.18 0.14 -0.55 8.42 8.28 1n6tA11 LYS 2 HA 0.05 0.15 0.52 -0.75 4.32 4.28 1n6tA11 LYS 2 HB2 0.01 0.04 0.11 -0.04 1.87 2.00 1n6tA11 LYS 2 HB3 0.04 0.01 0.10 -0.04 1.79 1.89 1n6tA11 LYS 2 HG2 0.07 -0.03 0.14 -0.04 1.46 1.60 1n6tA11 LYS 2 HG3 0.04 0.04 0.04 -0.04 1.46 1.54 1n6tA11 LYS 2 HD2 0.03 0.03 -0.02 -0.04 1.69 1.69 1n6tA11 LYS 2 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 1n6tA11 LYS 2 HE2 -0.07 -0.02 -0.36 -0.04 2.99 2.50 1n6tA11 LYS 2 HE3 0.10 -0.04 -0.10 -0.04 2.99 2.91 1n6tA11 THR 3 H 0.09 0.08 -0.21 -0.55 8.28 7.69 1n6tA11 THR 3 HA -0.03 0.13 0.48 -0.75 4.39 4.22 1n6tA11 THR 3 HB 0.02 0.04 0.01 -0.04 4.32 4.35 1n6tA11 THR 3 HG23 -0.06 0.02 0.01 -0.04 1.22 1.15 1n6tA11 ASP 4 H 0.08 0.28 -0.40 -0.55 8.40 7.82 1n6tA11 ASP 4 HA 0.07 0.07 0.42 -0.75 4.63 4.44 1n6tA11 ASP 4 HB2 0.06 -0.01 0.08 -0.04 2.71 2.79 1n6tA11 ASP 4 HB3 0.06 0.36 0.12 -0.04 2.70 3.21 1n6tA11 SER 5 H 0.09 0.23 -0.41 -0.55 8.46 7.82 1n6tA11 SER 5 HA 0.05 0.08 0.41 -0.75 4.49 4.27 1n6tA11 SER 5 HB2 0.06 0.00 0.14 -0.04 3.95 4.11 1n6tA11 SER 5 HB3 0.12 0.14 0.05 -0.04 3.93 4.19 1n6tA11 PHE 6 H 0.25 0.27 -0.63 -0.55 8.34 7.68 1n6tA11 PHE 6 HA 0.01 0.09 0.48 -0.75 4.62 4.44 1n6tA11 PHE 6 HB2 0.01 0.08 0.16 -0.04 3.15 3.37 1n6tA11 PHE 6 HB3 0.01 0.02 -0.04 -0.04 3.06 3.02 1n6tA11 PHE 6 HD2 0.01 0.01 -0.02 -0.04 7.28 7.24 1n6tA11 PHE 6 HE2 0.00 -0.00 -0.00 -0.04 7.38 7.34 1n6tA11 PHE 6 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 1n6tA11 VAL 7 H 0.11 0.42 -0.43 -0.55 8.24 7.79 1n6tA11 VAL 7 HA 0.06 0.04 0.39 -0.75 4.13 3.86 1n6tA11 VAL 7 HB 0.04 0.21 0.11 -0.04 2.12 2.45 1n6tA11 VAL 7 HG13 0.02 -0.02 0.02 -0.04 0.97 0.95 1n6tA11 VAL 7 HG23 0.06 -0.02 0.10 -0.04 0.95 1.05 1n6tA11 GLY 8 H 0.01 0.33 -0.64 -0.55 8.43 7.58 1n6tA11 GLY 8 HA2 -0.01 0.02 0.32 -0.51 4.01 3.82 1n6tA11 GLY 8 HA3 -0.03 0.09 0.25 -0.51 4.01 3.81 1n6tA11 LEU 9 H -0.08 0.52 -0.63 -0.55 8.37 7.63 1n6tA11 LEU 9 HA -0.10 0.03 0.39 -0.75 4.35 3.91 1n6tA11 LEU 9 HB2 -0.29 0.00 0.12 -0.04 1.64 1.44 1n6tA11 LEU 9 HB3 -0.09 0.04 0.05 -0.04 1.64 1.60 1n6tA11 LEU 9 HG -0.11 -0.03 0.10 -0.04 1.64 1.56 1n6tA11 LEU 9 HD13 -0.15 -0.02 0.02 -0.04 0.93 0.74 1n6tA11 LEU 9 HD23 -0.03 -0.00 -0.12 -0.04 0.89 0.70 1n6tA11 MET 10 H -0.02 0.60 -0.44 -0.55 8.47 8.06 1n6tA11 MET 10 HA -0.01 0.06 0.29 -0.75 4.52 4.10 1n6tA11 MET 10 HB2 0.00 0.10 0.12 -0.04 2.15 2.33 1n6tA11 MET 10 HB3 -0.00 -0.01 0.07 -0.04 2.03 2.05 1n6tA11 MET 10 HG2 -0.00 -0.01 0.05 -0.04 2.63 2.63 1n6tA11 MET 10 HG3 0.01 -0.03 0.02 -0.04 2.56 2.51 1n6tA11 MET 10 HE3 0.00 -0.01 0.01 -0.04 2.10 2.06