============================================================================= 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 4.498 2.285 -0.727 -99.200 -91.000 PHE 6 1.000 4.309 -9.638 -5.478 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA12 HIS 1 HA 0.02 0.06 0.18 -0.75 4.63 4.13 1n6tA12 HIS 1 HB2 0.02 0.03 0.07 -0.04 3.26 3.35 1n6tA12 HIS 1 HB3 0.03 -0.21 0.15 -0.04 3.20 3.13 1n6tA12 HIS 1 HD2 0.02 -0.02 0.06 -0.04 6.97 6.98 1n6tA12 HIS 1 HE1 0.01 0.04 0.02 -0.04 7.75 7.77 1n6tA12 LYS 2 H 0.15 0.18 0.14 -0.55 8.42 8.33 1n6tA12 LYS 2 HA 0.05 0.15 0.52 -0.75 4.32 4.28 1n6tA12 LYS 2 HB2 0.08 0.00 0.15 -0.04 1.87 2.05 1n6tA12 LYS 2 HB3 0.09 0.04 0.01 -0.04 1.79 1.88 1n6tA12 LYS 2 HG2 0.00 0.02 0.03 -0.04 1.46 1.47 1n6tA12 LYS 2 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 1n6tA12 LYS 2 HD2 -0.01 -0.05 0.13 -0.04 1.69 1.72 1n6tA12 LYS 2 HD3 -0.02 0.03 0.05 -0.04 1.68 1.69 1n6tA12 LYS 2 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 1n6tA12 LYS 2 HE3 -0.08 0.02 0.00 -0.04 2.99 2.89 1n6tA12 THR 3 H 0.16 0.08 -0.26 -0.55 8.28 7.71 1n6tA12 THR 3 HA 0.26 0.13 0.50 -0.75 4.39 4.53 1n6tA12 THR 3 HB 0.07 0.04 0.01 -0.04 4.32 4.40 1n6tA12 THR 3 HG23 0.01 0.01 0.01 -0.04 1.22 1.22 1n6tA12 ASP 4 H 0.11 0.30 -0.36 -0.55 8.40 7.90 1n6tA12 ASP 4 HA 0.07 0.07 0.41 -0.75 4.63 4.43 1n6tA12 ASP 4 HB2 0.07 -0.01 0.09 -0.04 2.71 2.82 1n6tA12 ASP 4 HB3 0.06 0.32 0.12 -0.04 2.70 3.16 1n6tA12 SER 5 H 0.07 0.21 -0.40 -0.55 8.46 7.80 1n6tA12 SER 5 HA 0.02 0.11 0.47 -0.75 4.49 4.34 1n6tA12 SER 5 HB2 0.01 0.01 0.12 -0.04 3.95 4.05 1n6tA12 SER 5 HB3 -0.04 0.07 -0.01 -0.04 3.93 3.91 1n6tA12 PHE 6 H 0.20 0.22 -0.59 -0.55 8.34 7.62 1n6tA12 PHE 6 HA 0.01 0.09 0.49 -0.75 4.62 4.46 1n6tA12 PHE 6 HB2 0.01 0.02 0.20 -0.04 3.15 3.35 1n6tA12 PHE 6 HB3 0.01 0.03 -0.02 -0.04 3.06 3.04 1n6tA12 PHE 6 HD2 0.01 -0.03 0.06 -0.04 7.28 7.28 1n6tA12 PHE 6 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 1n6tA12 PHE 6 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 1n6tA12 VAL 7 H 0.13 0.33 -0.44 -0.55 8.24 7.71 1n6tA12 VAL 7 HA 0.09 0.03 0.38 -0.75 4.13 3.87 1n6tA12 VAL 7 HB 0.05 0.26 0.11 -0.04 2.12 2.50 1n6tA12 VAL 7 HG13 0.03 -0.01 0.00 -0.04 0.97 0.95 1n6tA12 VAL 7 HG23 0.05 -0.02 0.07 -0.04 0.95 1.02 1n6tA12 GLY 8 H 0.06 0.27 -0.75 -0.55 8.43 7.47 1n6tA12 GLY 8 HA2 0.03 0.07 0.34 -0.51 4.01 3.94 1n6tA12 GLY 8 HA3 0.02 0.06 0.24 -0.51 4.01 3.82 1n6tA12 LEU 9 H 0.11 0.54 -0.47 -0.55 8.37 8.00 1n6tA12 LEU 9 HA 0.05 0.03 0.41 -0.75 4.35 4.08 1n6tA12 LEU 9 HB2 0.23 0.08 0.15 -0.04 1.64 2.06 1n6tA12 LEU 9 HB3 0.14 -0.02 0.00 -0.04 1.64 1.73 1n6tA12 LEU 9 HG 0.07 -0.01 0.11 -0.04 1.64 1.78 1n6tA12 LEU 9 HD13 0.20 -0.02 0.03 -0.04 0.93 1.10 1n6tA12 LEU 9 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1n6tA12 MET 10 H 0.05 0.45 -0.50 -0.55 8.47 7.92 1n6tA12 MET 10 HA 0.03 0.08 0.33 -0.75 4.52 4.20 1n6tA12 MET 10 HB2 0.03 -0.06 0.06 -0.04 2.15 2.14 1n6tA12 MET 10 HB3 0.03 0.17 0.11 -0.04 2.03 2.30 1n6tA12 MET 10 HG2 0.02 -0.00 0.05 -0.04 2.63 2.65 1n6tA12 MET 10 HG3 0.01 -0.04 0.03 -0.04 2.56 2.52 1n6tA12 MET 10 HE3 0.01 -0.00 0.01 -0.04 2.10 2.08