============================================================================= 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 3.229 3.108 -2.157 -99.200 -91.000 PHE 6 1.000 8.287 -9.388 0.702 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA15 HIS 1 HA 0.01 0.07 0.16 -0.75 4.63 4.12 1n6tA15 HIS 1 HB2 0.02 0.06 0.08 -0.04 3.26 3.37 1n6tA15 HIS 1 HB3 0.02 -0.23 0.16 -0.04 3.20 3.11 1n6tA15 HIS 1 HD2 0.01 -0.03 0.07 -0.04 6.97 6.98 1n6tA15 HIS 1 HE1 0.01 0.04 0.02 -0.04 7.75 7.77 1n6tA15 LYS 2 H 0.22 0.19 0.13 -0.55 8.42 8.40 1n6tA15 LYS 2 HA 0.07 0.14 0.51 -0.75 4.32 4.28 1n6tA15 LYS 2 HB2 0.06 -0.00 0.12 -0.04 1.87 2.02 1n6tA15 LYS 2 HB3 0.04 0.05 0.05 -0.04 1.79 1.88 1n6tA15 LYS 2 HG2 0.04 0.04 0.05 -0.04 1.46 1.54 1n6tA15 LYS 2 HG3 0.08 -0.02 0.01 -0.04 1.46 1.50 1n6tA15 LYS 2 HD2 0.05 0.02 0.02 -0.04 1.69 1.73 1n6tA15 LYS 2 HD3 0.04 -0.00 0.03 -0.04 1.68 1.70 1n6tA15 LYS 2 HE2 0.01 0.00 0.01 -0.04 2.99 2.98 1n6tA15 LYS 2 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1n6tA15 THR 3 H 0.12 0.08 -0.24 -0.55 8.28 7.69 1n6tA15 THR 3 HA 0.17 0.13 0.47 -0.75 4.39 4.41 1n6tA15 THR 3 HB 0.08 0.04 0.02 -0.04 4.32 4.41 1n6tA15 THR 3 HG23 0.05 0.02 0.01 -0.04 1.22 1.25 1n6tA15 ASP 4 H 0.11 0.30 -0.39 -0.55 8.40 7.87 1n6tA15 ASP 4 HA 0.08 0.13 0.57 -0.75 4.63 4.66 1n6tA15 ASP 4 HB2 0.06 0.27 0.11 -0.04 2.71 3.11 1n6tA15 ASP 4 HB3 0.05 -0.02 -0.01 -0.04 2.70 2.68 1n6tA15 SER 5 H 0.09 0.19 -0.42 -0.55 8.46 7.77 1n6tA15 SER 5 HA 0.05 0.08 0.44 -0.75 4.49 4.30 1n6tA15 SER 5 HB2 0.04 0.15 0.19 -0.04 3.95 4.30 1n6tA15 SER 5 HB3 0.01 -0.03 0.09 -0.04 3.93 3.95 1n6tA15 PHE 6 H 0.22 0.23 -0.87 -0.55 8.34 7.37 1n6tA15 PHE 6 HA 0.01 0.05 0.31 -0.75 4.62 4.24 1n6tA15 PHE 6 HB2 0.01 0.35 0.09 -0.04 3.15 3.56 1n6tA15 PHE 6 HB3 0.01 -0.00 -0.09 -0.04 3.06 2.93 1n6tA15 PHE 6 HD2 0.01 -0.00 0.04 -0.04 7.28 7.28 1n6tA15 PHE 6 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1n6tA15 PHE 6 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 1n6tA15 VAL 7 H 0.12 0.35 -0.67 -0.55 8.24 7.50 1n6tA15 VAL 7 HA 0.10 0.03 0.36 -0.75 4.13 3.87 1n6tA15 VAL 7 HB 0.04 -0.04 0.06 -0.04 2.12 2.14 1n6tA15 VAL 7 HG13 0.05 0.02 0.06 -0.04 0.97 1.06 1n6tA15 VAL 7 HG23 0.04 0.09 0.02 -0.04 0.95 1.06 1n6tA15 GLY 8 H 0.02 0.69 -0.36 -0.55 8.43 8.24 1n6tA15 GLY 8 HA2 0.00 0.01 0.34 -0.51 4.01 3.85 1n6tA15 GLY 8 HA3 -0.02 0.05 0.28 -0.51 4.01 3.80 1n6tA15 LEU 9 H 0.03 0.58 -0.48 -0.55 8.37 7.95 1n6tA15 LEU 9 HA -0.01 0.09 0.61 -0.75 4.35 4.29 1n6tA15 LEU 9 HB2 -0.02 0.15 0.14 -0.04 1.64 1.87 1n6tA15 LEU 9 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.66 1n6tA15 LEU 9 HG -0.06 0.01 0.04 -0.04 1.64 1.58 1n6tA15 LEU 9 HD13 -0.28 -0.02 0.01 -0.04 0.93 0.59 1n6tA15 LEU 9 HD23 0.05 -0.01 0.02 -0.04 0.89 0.91 1n6tA15 MET 10 H 0.06 0.34 -0.26 -0.55 8.47 8.05 1n6tA15 MET 10 HA 0.04 0.08 0.33 -0.75 4.52 4.22 1n6tA15 MET 10 HB2 0.05 0.09 0.20 -0.04 2.15 2.45 1n6tA15 MET 10 HB3 0.03 -0.03 0.09 -0.04 2.03 2.09 1n6tA15 MET 10 HG2 0.03 -0.01 0.03 -0.04 2.63 2.64 1n6tA15 MET 10 HG3 0.05 -0.02 -0.02 -0.04 2.56 2.53 1n6tA15 MET 10 HE3 0.02 -0.01 -0.01 -0.04 2.10 2.06