============================================================================= 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 2.696 3.239 -0.602 -99.200 -91.000 PHE 6 1.000 7.216 -6.683 4.224 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA2 HIS 1 HA 0.02 0.07 0.17 -0.75 4.63 4.13 1n6tA2 HIS 1 HB2 0.01 -0.13 0.07 -0.04 3.26 3.18 1n6tA2 HIS 1 HB3 0.01 -0.09 0.18 -0.04 3.20 3.25 1n6tA2 HIS 1 HD2 0.00 -0.01 0.02 -0.04 6.97 6.95 1n6tA2 HIS 1 HE1 0.00 0.04 0.02 -0.04 7.75 7.77 1n6tA2 LYS 2 H 0.14 0.17 0.14 -0.55 8.42 8.31 1n6tA2 LYS 2 HA 0.07 0.19 0.63 -0.75 4.32 4.46 1n6tA2 LYS 2 HB2 0.05 -0.01 0.14 -0.04 1.87 2.01 1n6tA2 LYS 2 HB3 0.04 0.04 0.01 -0.04 1.79 1.85 1n6tA2 LYS 2 HG2 0.04 0.03 0.07 -0.04 1.46 1.56 1n6tA2 LYS 2 HG3 0.05 0.02 -0.01 -0.04 1.46 1.47 1n6tA2 LYS 2 HD2 0.03 -0.01 0.02 -0.04 1.69 1.68 1n6tA2 LYS 2 HD3 0.03 0.02 0.01 -0.04 1.68 1.69 1n6tA2 LYS 2 HE2 0.02 0.02 0.00 -0.04 2.99 2.98 1n6tA2 LYS 2 HE3 0.03 0.02 -0.00 -0.04 2.99 2.99 1n6tA2 THR 3 H 0.10 0.07 -0.08 -0.55 8.28 7.82 1n6tA2 THR 3 HA 0.02 0.18 0.56 -0.75 4.39 4.39 1n6tA2 THR 3 HB 0.01 0.03 0.03 -0.04 4.32 4.36 1n6tA2 THR 3 HG23 -0.14 0.02 0.01 -0.04 1.22 1.08 1n6tA2 ASP 4 H 0.14 0.16 -0.35 -0.55 8.40 7.80 1n6tA2 ASP 4 HA 0.35 0.14 0.54 -0.75 4.63 4.91 1n6tA2 ASP 4 HB2 0.10 0.15 0.06 -0.04 2.71 2.97 1n6tA2 ASP 4 HB3 0.11 0.04 -0.05 -0.04 2.70 2.75 1n6tA2 SER 5 H 0.15 0.14 -0.54 -0.55 8.46 7.67 1n6tA2 SER 5 HA 0.06 0.10 0.43 -0.75 4.49 4.32 1n6tA2 SER 5 HB2 0.08 0.07 0.15 -0.04 3.95 4.22 1n6tA2 SER 5 HB3 0.06 -0.01 0.04 -0.04 3.93 3.97 1n6tA2 PHE 6 H 0.48 0.22 -0.84 -0.55 8.34 7.65 1n6tA2 PHE 6 HA 0.01 0.07 0.35 -0.75 4.62 4.29 1n6tA2 PHE 6 HB2 0.01 -0.04 0.08 -0.04 3.15 3.16 1n6tA2 PHE 6 HB3 0.01 0.15 0.10 -0.04 3.06 3.28 1n6tA2 PHE 6 HD2 0.01 -0.10 -0.04 -0.04 7.28 7.11 1n6tA2 PHE 6 HE2 0.01 -0.02 0.00 -0.04 7.38 7.32 1n6tA2 PHE 6 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.24 1n6tA2 VAL 7 H -0.34 0.41 -0.49 -0.55 8.24 7.28 1n6tA2 VAL 7 HA -0.77 0.06 0.40 -0.75 4.13 3.07 1n6tA2 VAL 7 HB -0.21 0.08 0.04 -0.04 2.12 1.99 1n6tA2 VAL 7 HG13 -0.19 -0.02 0.05 -0.04 0.97 0.77 1n6tA2 VAL 7 HG23 -0.55 0.05 0.07 -0.04 0.95 0.47 1n6tA2 GLY 8 H -0.11 0.56 -0.45 -0.55 8.43 7.88 1n6tA2 GLY 8 HA2 -0.07 0.02 0.37 -0.51 4.01 3.82 1n6tA2 GLY 8 HA3 -0.04 0.08 0.28 -0.51 4.01 3.82 1n6tA2 LEU 9 H -0.10 0.44 -0.56 -0.55 8.37 7.59 1n6tA2 LEU 9 HA -0.02 0.05 0.43 -0.75 4.35 4.06 1n6tA2 LEU 9 HB2 -0.01 0.17 0.16 -0.04 1.64 1.92 1n6tA2 LEU 9 HB3 -0.02 -0.02 -0.02 -0.04 1.64 1.53 1n6tA2 LEU 9 HG 0.03 -0.04 0.03 -0.04 1.64 1.62 1n6tA2 LEU 9 HD13 0.00 -0.00 0.06 -0.04 0.93 0.95 1n6tA2 LEU 9 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 1n6tA2 MET 10 H -0.11 0.38 -0.46 -0.55 8.47 7.73 1n6tA2 MET 10 HA -0.05 0.11 0.41 -0.75 4.52 4.24 1n6tA2 MET 10 HB2 -0.12 0.30 0.15 -0.04 2.15 2.43 1n6tA2 MET 10 HB3 -0.06 -0.05 0.07 -0.04 2.03 1.94 1n6tA2 MET 10 HG2 -0.05 -0.01 -0.01 -0.04 2.63 2.52 1n6tA2 MET 10 HG3 -0.10 -0.02 -0.04 -0.04 2.56 2.35 1n6tA2 MET 10 HE3 -0.03 -0.01 0.01 -0.04 2.10 2.03