============================================================================= 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 -0.194 2.484 -1.600 -99.200 -91.000 PHE 6 1.000 4.794 9.444 1.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA6 HIS 1 HA 0.02 0.06 0.18 -0.75 4.63 4.13 1n6tA6 HIS 1 HB2 0.01 -0.17 0.15 -0.04 3.26 3.22 1n6tA6 HIS 1 HB3 0.01 0.11 0.10 -0.04 3.20 3.37 1n6tA6 HIS 1 HD2 -0.00 0.05 0.02 -0.04 6.97 7.00 1n6tA6 HIS 1 HE1 0.01 0.07 -0.04 -0.04 7.75 7.74 1n6tA6 LYS 2 H 0.10 0.19 0.13 -0.55 8.42 8.29 1n6tA6 LYS 2 HA 0.07 0.14 0.52 -0.75 4.32 4.30 1n6tA6 LYS 2 HB2 0.04 0.01 0.13 -0.04 1.87 2.01 1n6tA6 LYS 2 HB3 0.02 0.04 0.00 -0.04 1.79 1.81 1n6tA6 LYS 2 HG2 0.03 0.03 0.03 -0.04 1.46 1.50 1n6tA6 LYS 2 HG3 0.04 -0.00 0.10 -0.04 1.46 1.56 1n6tA6 LYS 2 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1n6tA6 LYS 2 HD3 0.02 0.03 0.01 -0.04 1.68 1.69 1n6tA6 LYS 2 HE2 0.03 0.02 0.00 -0.04 2.99 3.00 1n6tA6 LYS 2 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 1n6tA6 THR 3 H -0.14 0.07 -0.29 -0.55 8.28 7.38 1n6tA6 THR 3 HA -0.08 0.14 0.49 -0.75 4.39 4.19 1n6tA6 THR 3 HB -0.98 0.04 0.01 -0.04 4.32 3.35 1n6tA6 THR 3 HG23 -0.27 0.02 0.02 -0.04 1.22 0.94 1n6tA6 ASP 4 H 0.18 0.30 -0.34 -0.55 8.40 7.99 1n6tA6 ASP 4 HA 0.35 0.13 0.57 -0.75 4.63 4.93 1n6tA6 ASP 4 HB2 0.37 -0.02 0.07 -0.04 2.71 3.08 1n6tA6 ASP 4 HB3 0.23 0.23 0.06 -0.04 2.70 3.18 1n6tA6 SER 5 H 0.15 0.18 -0.39 -0.55 8.46 7.85 1n6tA6 SER 5 HA 0.05 0.11 0.48 -0.75 4.49 4.37 1n6tA6 SER 5 HB2 0.07 0.02 0.17 -0.04 3.95 4.17 1n6tA6 SER 5 HB3 0.05 0.03 0.03 -0.04 3.93 4.00 1n6tA6 PHE 6 H 0.42 0.22 -0.87 -0.55 8.34 7.56 1n6tA6 PHE 6 HA -0.01 0.06 0.33 -0.75 4.62 4.24 1n6tA6 PHE 6 HB2 -0.01 -0.04 0.09 -0.04 3.15 3.14 1n6tA6 PHE 6 HB3 -0.02 0.21 0.10 -0.04 3.06 3.31 1n6tA6 PHE 6 HD2 -0.00 -0.05 -0.05 -0.04 7.28 7.14 1n6tA6 PHE 6 HE2 0.01 -0.02 -0.01 -0.04 7.38 7.32 1n6tA6 PHE 6 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.24 1n6tA6 VAL 7 H -0.47 0.32 -0.61 -0.55 8.24 6.93 1n6tA6 VAL 7 HA -0.79 0.05 0.36 -0.75 4.13 3.00 1n6tA6 VAL 7 HB -0.27 -0.01 0.05 -0.04 2.12 1.85 1n6tA6 VAL 7 HG13 -0.71 0.01 0.04 -0.04 0.97 0.27 1n6tA6 VAL 7 HG23 -0.13 0.09 0.02 -0.04 0.95 0.88 1n6tA6 GLY 8 H -0.12 0.67 -0.36 -0.55 8.43 8.07 1n6tA6 GLY 8 HA2 -0.07 0.04 0.40 -0.51 4.01 3.87 1n6tA6 GLY 8 HA3 -0.05 0.06 0.28 -0.51 4.01 3.80 1n6tA6 LEU 9 H -0.08 0.56 -0.42 -0.55 8.37 7.88 1n6tA6 LEU 9 HA -0.01 0.04 0.45 -0.75 4.35 4.08 1n6tA6 LEU 9 HB2 0.02 0.19 0.11 -0.04 1.64 1.92 1n6tA6 LEU 9 HB3 0.02 -0.06 0.08 -0.04 1.64 1.64 1n6tA6 LEU 9 HG 0.03 -0.05 0.05 -0.04 1.64 1.63 1n6tA6 LEU 9 HD13 0.11 -0.03 0.05 -0.04 0.93 1.02 1n6tA6 LEU 9 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1n6tA6 MET 10 H -0.10 0.35 -0.52 -0.55 8.47 7.65 1n6tA6 MET 10 HA -0.03 0.12 0.42 -0.75 4.52 4.27 1n6tA6 MET 10 HB2 -0.09 -0.06 0.03 -0.04 2.15 2.00 1n6tA6 MET 10 HB3 -0.10 0.21 0.12 -0.04 2.03 2.22 1n6tA6 MET 10 HG2 -0.04 -0.01 0.04 -0.04 2.63 2.58 1n6tA6 MET 10 HG3 -0.03 -0.01 0.04 -0.04 2.56 2.53 1n6tA6 MET 10 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.04