============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 3 1.000 -8.194 -2.426 -5.655 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A1 GLY 1 HA2 0.01 0.04 0.17 -0.51 4.01 3.72 1o53A1 GLY 1 HA3 0.01 0.02 0.15 -0.51 4.01 3.68 1o53A1 LEU 2 H 0.03 0.08 0.04 -0.55 8.37 7.97 1o53A1 LEU 2 HA -0.05 0.22 0.64 -0.75 4.35 4.40 1o53A1 LEU 2 HB2 -0.02 0.17 -0.17 -0.04 1.64 1.58 1o53A1 LEU 2 HB3 0.03 -0.21 0.16 -0.04 1.64 1.58 1o53A1 LEU 2 HG -0.16 0.05 0.03 -0.04 1.64 1.51 1o53A1 LEU 2 HD13 -0.08 0.02 0.00 -0.04 0.93 0.83 1o53A1 LEU 2 HD23 -0.58 -0.05 -0.16 -0.04 0.89 0.07 1o53A1 PHE 3 H 0.13 0.26 0.17 -0.55 8.34 8.35 1o53A1 PHE 3 HA 0.00 0.12 0.45 -0.75 4.62 4.43 1o53A1 PHE 3 HB2 0.00 0.02 0.17 -0.04 3.15 3.30 1o53A1 PHE 3 HB3 0.00 0.06 0.02 -0.04 3.06 3.10 1o53A1 PHE 3 HD2 0.00 -0.03 0.06 -0.04 7.28 7.27 1o53A1 PHE 3 HE2 0.00 0.04 0.00 -0.04 7.38 7.38 1o53A1 PHE 3 HZ 0.00 0.04 0.00 -0.04 7.32 7.31 1o53A1 ASP 4 H 0.11 0.03 -0.32 -0.55 8.40 7.67 1o53A1 ASP 4 HA 0.07 0.10 0.39 -0.75 4.63 4.43 1o53A1 ASP 4 HB2 0.04 0.07 0.04 -0.04 2.71 2.81 1o53A1 ASP 4 HB3 0.03 0.07 0.00 -0.04 2.70 2.76 1o53A1 LYS 5 H 0.02 0.31 -0.32 -0.55 8.42 7.87 1o53A1 LYS 5 HA 0.01 0.13 0.55 -0.75 4.32 4.25 1o53A1 LYS 5 HB2 -0.01 -0.02 0.00 -0.04 1.87 1.80 1o53A1 LYS 5 HB3 -0.03 0.10 -0.01 -0.04 1.79 1.81 1o53A1 LYS 5 HG2 -0.01 -0.01 0.04 -0.04 1.46 1.44 1o53A1 LYS 5 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1o53A1 LYS 5 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.61 1o53A1 LYS 5 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.59 1o53A1 LYS 5 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.93 1o53A1 LYS 5 HE3 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1o53A1 LEU 6 H 0.02 0.13 -0.40 -0.55 8.37 7.57 1o53A1 LEU 6 HA -0.01 0.14 0.64 -0.75 4.35 4.36 1o53A1 LEU 6 HB2 -0.18 0.03 0.05 -0.04 1.64 1.49 1o53A1 LEU 6 HB3 0.12 0.03 0.15 -0.04 1.64 1.90 1o53A1 LEU 6 HG 0.01 -0.02 0.06 -0.04 1.64 1.65 1o53A1 LEU 6 HD13 -0.15 0.01 -0.02 -0.04 0.93 0.73 1o53A1 LEU 6 HD23 -0.08 -0.00 -0.03 -0.04 0.89 0.74 1o53A1 LYS 7 H 0.11 1.13 0.20 -0.55 8.42 9.31 1o53A1 LYS 7 HA 0.08 0.05 0.48 -0.75 4.32 4.18 1o53A1 LYS 7 HB2 0.10 0.13 0.12 -0.04 1.87 2.18 1o53A1 LYS 7 HB3 0.05 0.03 -0.04 -0.04 1.79 1.79 1o53A1 LYS 7 HG2 0.03 -0.00 0.00 -0.04 1.46 1.45 1o53A1 LYS 7 HG3 0.05 0.01 0.06 -0.04 1.46 1.53 1o53A1 LYS 7 HD2 0.24 -0.05 -0.04 -0.04 1.69 1.79 1o53A1 LYS 7 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.67 1o53A1 LYS 7 HE2 0.06 0.02 -0.03 -0.04 2.99 3.00 1o53A1 LYS 7 HE3 -0.08 -0.02 -0.01 -0.04 2.99 2.83 1o53A1 SER 8 H 0.04 0.21 -0.48 -0.55 8.46 7.68 1o53A1 SER 8 HA 0.02 0.12 0.51 -0.75 4.49 4.38 1o53A1 SER 8 HB2 0.02 0.13 0.13 -0.04 3.95 4.19 1o53A1 SER 8 HB3 0.01 0.04 0.00 -0.04 3.93 3.94 1o53A1 LEU 9 H 0.02 0.13 -0.60 -0.55 8.37 7.38 1o53A1 LEU 9 HA 0.01 0.13 0.57 -0.75 4.35 4.30 1o53A1 LEU 9 HB2 0.00 -0.02 0.08 -0.04 1.64 1.66 1o53A1 LEU 9 HB3 0.01 0.13 0.20 -0.04 1.64 1.94 1o53A1 LEU 9 HG 0.01 0.05 -0.22 -0.04 1.64 1.43 1o53A1 LEU 9 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1o53A1 LEU 9 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 1o53A1 VAL 10 H 0.03 0.39 -0.07 -0.55 8.24 8.04 1o53A1 VAL 10 HA 0.02 0.07 0.48 -0.75 4.13 3.94 1o53A1 VAL 10 HB 0.04 0.03 0.10 -0.04 2.12 2.25 1o53A1 VAL 10 HG13 0.04 0.00 -0.04 -0.04 0.97 0.93 1o53A1 VAL 10 HG23 0.02 -0.01 0.03 -0.04 0.95 0.95 1o53A1 SER 11 H 0.02 0.15 -0.61 -0.55 8.46 7.48 1o53A1 SER 11 HA 0.01 0.04 0.38 -0.75 4.49 4.17 1o53A1 SER 11 HB2 0.02 0.03 0.15 -0.04 3.95 4.11 1o53A1 SER 11 HB3 0.01 -0.06 0.19 -0.04 3.93 4.02 1o53A1 ASP 12 H 0.01 0.82 -0.43 -0.55 8.40 8.26 1o53A1 ASP 12 HA 0.01 0.09 0.37 -0.75 4.63 4.34 1o53A1 ASP 12 HB2 0.01 0.26 -0.08 -0.04 2.71 2.85 1o53A1 ASP 12 HB3 0.01 0.03 -0.11 -0.04 2.70 2.58 1o53A1 ASP 13 H 0.01 0.25 0.04 -0.55 8.40 8.14 1o53A1 ASP 13 HA 0.01 0.00 0.35 -0.75 4.63 4.24 1o53A1 ASP 13 HB2 0.01 0.00 -0.07 -0.04 2.71 2.61 1o53A1 ASP 13 HB3 0.01 0.23 0.06 -0.04 2.70 2.96 1o53A1 LYS 14 H 0.00 -0.06 -1.39 -0.55 8.42 6.42 1o53A1 LYS 14 HA 0.00 0.01 0.40 -0.75 4.32 3.98 1o53A1 LYS 14 HB2 0.00 0.17 -0.20 -0.04 1.87 1.79 1o53A1 LYS 14 HB3 0.00 0.02 0.05 -0.04 1.79 1.82 1o53A1 LYS 14 HG2 0.00 -0.04 -0.02 -0.04 1.46 1.36 1o53A1 LYS 14 HG3 0.00 -0.04 -0.15 -0.04 1.46 1.24 1o53A1 LYS 14 HD2 0.00 0.10 0.15 -0.04 1.69 1.90 1o53A1 LYS 14 HD3 0.00 -0.02 0.05 -0.04 1.68 1.67 1o53A1 LYS 14 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1o53A1 LYS 14 HE3 0.00 -0.02 0.01 -0.04 2.99 2.95 1o53A1 LYS 15 H 0.00 0.26 -0.04 -0.55 8.42 8.09 1o53A1 LYS 15 HA 0.00 0.23 0.52 -0.75 4.32 4.31 1o53A1 LYS 15 HB2 0.00 -0.06 -0.12 -0.04 1.87 1.65 1o53A1 LYS 15 HB3 0.00 0.01 0.04 -0.04 1.79 1.81 1o53A1 LYS 15 HG2 0.00 0.28 -0.04 -0.04 1.46 1.66 1o53A1 LYS 15 HG3 0.00 0.02 -0.04 -0.04 1.46 1.40 1o53A1 LYS 15 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 1o53A1 LYS 15 HD3 0.00 -0.03 0.08 -0.04 1.68 1.69 1o53A1 LYS 15 HE2 0.00 0.07 0.06 -0.04 2.99 3.08 1o53A1 LYS 15 HE3 0.00 0.02 0.03 -0.04 2.99 3.00