============================================================================= 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 4.493 -2.227 -1.854 -99.200 -91.000 PHE 6 1.000 -4.311 2.886 -9.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n6tA10 HIS 1 HA 0.01 0.07 0.17 -0.75 4.63 4.13 1n6tA10 HIS 1 HB2 0.02 0.08 0.08 -0.04 3.26 3.40 1n6tA10 HIS 1 HB3 0.03 -0.26 0.11 -0.04 3.20 3.04 1n6tA10 HIS 1 HD2 0.02 -0.02 0.07 -0.04 6.97 6.99 1n6tA10 HIS 1 HE1 0.01 0.04 0.03 -0.04 7.75 7.78 1n6tA10 LYS 2 H -0.05 0.18 0.14 -0.55 8.42 8.14 1n6tA10 LYS 2 HA -0.01 0.15 0.52 -0.75 4.32 4.23 1n6tA10 LYS 2 HB2 -0.02 -0.00 0.15 -0.04 1.87 1.95 1n6tA10 LYS 2 HB3 0.02 0.04 0.03 -0.04 1.79 1.84 1n6tA10 LYS 2 HG2 -0.05 0.04 0.05 -0.04 1.46 1.45 1n6tA10 LYS 2 HG3 -0.07 0.02 0.02 -0.04 1.46 1.40 1n6tA10 LYS 2 HD2 -0.14 0.00 0.02 -0.04 1.69 1.53 1n6tA10 LYS 2 HD3 -0.07 -0.00 0.04 -0.04 1.68 1.60 1n6tA10 LYS 2 HE2 -0.05 0.01 0.01 -0.04 2.99 2.92 1n6tA10 LYS 2 HE3 -0.05 0.01 0.01 -0.04 2.99 2.92 1n6tA10 THR 3 H 0.16 0.09 -0.20 -0.55 8.28 7.78 1n6tA10 THR 3 HA 0.21 0.13 0.48 -0.75 4.39 4.46 1n6tA10 THR 3 HB 0.10 0.04 0.01 -0.04 4.32 4.43 1n6tA10 THR 3 HG23 0.05 0.02 0.02 -0.04 1.22 1.27 1n6tA10 ASP 4 H 0.10 0.27 -0.41 -0.55 8.40 7.82 1n6tA10 ASP 4 HA 0.07 0.10 0.50 -0.75 4.63 4.55 1n6tA10 ASP 4 HB2 0.07 0.04 0.09 -0.04 2.71 2.87 1n6tA10 ASP 4 HB3 0.05 0.12 -0.03 -0.04 2.70 2.80 1n6tA10 SER 5 H 0.06 0.19 -0.42 -0.55 8.46 7.75 1n6tA10 SER 5 HA 0.02 0.10 0.48 -0.75 4.49 4.33 1n6tA10 SER 5 HB2 -0.01 0.03 0.14 -0.04 3.95 4.08 1n6tA10 SER 5 HB3 -0.04 0.12 0.07 -0.04 3.93 4.03 1n6tA10 PHE 6 H 0.19 0.23 -0.50 -0.55 8.34 7.71 1n6tA10 PHE 6 HA 0.00 0.10 0.48 -0.75 4.62 4.45 1n6tA10 PHE 6 HB2 0.01 0.07 0.15 -0.04 3.15 3.34 1n6tA10 PHE 6 HB3 0.01 0.04 -0.05 -0.04 3.06 3.02 1n6tA10 PHE 6 HD2 0.01 -0.02 0.07 -0.04 7.28 7.29 1n6tA10 PHE 6 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 1n6tA10 PHE 6 HZ 0.00 -0.01 0.00 -0.04 7.32 7.28 1n6tA10 VAL 7 H 0.13 0.29 -0.51 -0.55 8.24 7.60 1n6tA10 VAL 7 HA 0.08 0.05 0.39 -0.75 4.13 3.91 1n6tA10 VAL 7 HB 0.05 0.27 0.10 -0.04 2.12 2.51 1n6tA10 VAL 7 HG13 0.03 -0.02 0.03 -0.04 0.97 0.97 1n6tA10 VAL 7 HG23 0.05 -0.00 0.08 -0.04 0.95 1.04 1n6tA10 GLY 8 H 0.06 0.31 -0.63 -0.55 8.43 7.62 1n6tA10 GLY 8 HA2 0.03 0.03 0.31 -0.51 4.01 3.86 1n6tA10 GLY 8 HA3 0.02 0.09 0.25 -0.51 4.01 3.86 1n6tA10 LEU 9 H 0.11 0.45 -0.68 -0.55 8.37 7.71 1n6tA10 LEU 9 HA 0.05 0.03 0.40 -0.75 4.35 4.08 1n6tA10 LEU 9 HB2 0.20 0.00 0.11 -0.04 1.64 1.91 1n6tA10 LEU 9 HB3 0.13 0.05 0.04 -0.04 1.64 1.82 1n6tA10 LEU 9 HG 0.06 -0.01 0.12 -0.04 1.64 1.78 1n6tA10 LEU 9 HD13 0.14 -0.02 0.03 -0.04 0.93 1.04 1n6tA10 LEU 9 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.85 1n6tA10 MET 10 H 0.05 0.67 -0.39 -0.55 8.47 8.25 1n6tA10 MET 10 HA 0.03 0.09 0.38 -0.75 4.52 4.26 1n6tA10 MET 10 HB2 0.03 0.26 0.16 -0.04 2.15 2.56 1n6tA10 MET 10 HB3 0.02 -0.05 0.07 -0.04 2.03 2.03 1n6tA10 MET 10 HG2 0.01 -0.01 0.03 -0.04 2.63 2.63 1n6tA10 MET 10 HG3 0.02 -0.03 -0.01 -0.04 2.56 2.50 1n6tA10 MET 10 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06