============================================================================= 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 -8.693 -2.486 -5.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A9 GLY 1 HA2 0.01 -0.01 0.14 -0.51 4.01 3.64 1o53A9 GLY 1 HA3 0.01 0.04 0.22 -0.51 4.01 3.76 1o53A9 LEU 2 H 0.03 0.00 0.00 -0.55 8.37 7.86 1o53A9 LEU 2 HA -0.06 0.15 0.47 -0.75 4.35 4.15 1o53A9 LEU 2 HB2 -0.05 0.30 -0.09 -0.04 1.64 1.76 1o53A9 LEU 2 HB3 -0.03 -0.20 0.10 -0.04 1.64 1.47 1o53A9 LEU 2 HG -0.19 0.02 0.04 -0.04 1.64 1.46 1o53A9 LEU 2 HD13 -0.14 0.02 0.02 -0.04 0.93 0.79 1o53A9 LEU 2 HD23 -0.75 -0.05 -0.14 -0.04 0.89 -0.09 1o53A9 PHE 3 H 0.07 0.30 0.15 -0.55 8.34 8.31 1o53A9 PHE 3 HA 0.00 0.09 0.45 -0.75 4.62 4.40 1o53A9 PHE 3 HB2 0.00 0.05 0.16 -0.04 3.15 3.31 1o53A9 PHE 3 HB3 0.00 0.05 0.02 -0.04 3.06 3.08 1o53A9 PHE 3 HD2 0.00 -0.02 0.06 -0.04 7.28 7.27 1o53A9 PHE 3 HE2 0.00 0.04 0.01 -0.04 7.38 7.38 1o53A9 PHE 3 HZ 0.00 0.04 0.01 -0.04 7.32 7.32 1o53A9 ASP 4 H 0.11 0.05 -0.36 -0.55 8.40 7.66 1o53A9 ASP 4 HA 0.07 0.09 0.32 -0.75 4.63 4.35 1o53A9 ASP 4 HB2 0.03 0.03 -0.04 -0.04 2.71 2.69 1o53A9 ASP 4 HB3 0.03 0.08 0.05 -0.04 2.70 2.83 1o53A9 LYS 5 H 0.02 0.64 -0.47 -0.55 8.42 8.06 1o53A9 LYS 5 HA 0.01 0.13 0.63 -0.75 4.32 4.34 1o53A9 LYS 5 HB2 -0.01 -0.03 0.05 -0.04 1.87 1.84 1o53A9 LYS 5 HB3 -0.03 0.08 0.08 -0.04 1.79 1.88 1o53A9 LYS 5 HG2 -0.02 0.01 -0.02 -0.04 1.46 1.38 1o53A9 LYS 5 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1o53A9 LYS 5 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1o53A9 LYS 5 HD3 -0.01 0.00 -0.01 -0.04 1.68 1.62 1o53A9 LYS 5 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.94 1o53A9 LYS 5 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1o53A9 LEU 6 H 0.03 0.19 0.05 -0.55 8.37 8.09 1o53A9 LEU 6 HA 0.02 0.12 0.65 -0.75 4.35 4.39 1o53A9 LEU 6 HB2 0.14 -0.04 0.20 -0.04 1.64 1.90 1o53A9 LEU 6 HB3 0.11 0.01 0.06 -0.04 1.64 1.78 1o53A9 LEU 6 HG -0.04 0.04 0.01 -0.04 1.64 1.61 1o53A9 LEU 6 HD13 -0.11 0.01 -0.12 -0.04 0.93 0.68 1o53A9 LEU 6 HD23 -0.29 -0.00 -0.01 -0.04 0.89 0.54 1o53A9 LYS 7 H 0.12 1.20 0.14 -0.55 8.42 9.32 1o53A9 LYS 7 HA 0.07 0.07 0.49 -0.75 4.32 4.19 1o53A9 LYS 7 HB2 0.10 0.05 -0.07 -0.04 1.87 1.91 1o53A9 LYS 7 HB3 0.04 0.04 -0.08 -0.04 1.79 1.75 1o53A9 LYS 7 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 1o53A9 LYS 7 HG3 0.02 0.02 0.02 -0.04 1.46 1.49 1o53A9 LYS 7 HD2 0.25 -0.04 -0.06 -0.04 1.69 1.80 1o53A9 LYS 7 HD3 -0.01 -0.04 -0.04 -0.04 1.68 1.56 1o53A9 LYS 7 HE2 -0.04 0.02 -0.03 -0.04 2.99 2.90 1o53A9 LYS 7 HE3 0.07 0.04 -0.08 -0.04 2.99 2.97 1o53A9 SER 8 H 0.04 0.14 -0.58 -0.55 8.46 7.53 1o53A9 SER 8 HA 0.02 0.11 0.49 -0.75 4.49 4.36 1o53A9 SER 8 HB2 0.02 0.07 0.13 -0.04 3.95 4.13 1o53A9 SER 8 HB3 0.02 0.05 0.15 -0.04 3.93 4.10 1o53A9 LEU 9 H 0.02 0.24 -0.27 -0.55 8.37 7.82 1o53A9 LEU 9 HA 0.01 0.11 0.38 -0.75 4.35 4.10 1o53A9 LEU 9 HB2 0.02 0.07 0.21 -0.04 1.64 1.89 1o53A9 LEU 9 HB3 0.01 -0.01 -0.04 -0.04 1.64 1.57 1o53A9 LEU 9 HG 0.01 -0.00 0.03 -0.04 1.64 1.64 1o53A9 LEU 9 HD13 0.00 0.01 0.03 -0.04 0.93 0.93 1o53A9 LEU 9 HD23 0.01 -0.00 0.00 -0.04 0.89 0.85 1o53A9 VAL 10 H 0.03 0.40 -0.15 -0.55 8.24 7.97 1o53A9 VAL 10 HA 0.02 0.05 0.44 -0.75 4.13 3.88 1o53A9 VAL 10 HB 0.03 0.04 0.13 -0.04 2.12 2.29 1o53A9 VAL 10 HG13 0.03 -0.02 -0.06 -0.04 0.97 0.88 1o53A9 VAL 10 HG23 0.02 -0.01 0.04 -0.04 0.95 0.95 1o53A9 SER 11 H 0.02 0.16 -0.86 -0.55 8.46 7.24 1o53A9 SER 11 HA 0.01 0.03 0.51 -0.75 4.49 4.29 1o53A9 SER 11 HB2 0.01 -0.00 0.14 -0.04 3.95 4.06 1o53A9 SER 11 HB3 0.01 0.09 0.18 -0.04 3.93 4.18 1o53A9 ASP 12 H 0.01 0.11 -0.92 -0.55 8.40 7.05 1o53A9 ASP 12 HA 0.01 0.05 0.52 -0.75 4.63 4.45 1o53A9 ASP 12 HB2 0.01 0.08 -0.01 -0.04 2.71 2.75 1o53A9 ASP 12 HB3 0.01 -0.05 0.18 -0.04 2.70 2.79 1o53A9 ASP 13 H 0.01 0.14 0.02 -0.55 8.40 8.02 1o53A9 ASP 13 HA 0.01 0.14 0.63 -0.75 4.63 4.65 1o53A9 ASP 13 HB2 0.01 0.03 0.11 -0.04 2.71 2.82 1o53A9 ASP 13 HB3 0.01 -0.00 0.09 -0.04 2.70 2.76 1o53A9 LYS 14 H 0.01 -0.03 -0.44 -0.55 8.42 7.40 1o53A9 LYS 14 HA 0.00 0.06 0.48 -0.75 4.32 4.10 1o53A9 LYS 14 HB2 0.00 -0.13 0.08 -0.04 1.87 1.78 1o53A9 LYS 14 HB3 0.00 -0.00 0.03 -0.04 1.79 1.78 1o53A9 LYS 14 HG2 0.00 -0.04 -0.14 -0.04 1.46 1.24 1o53A9 LYS 14 HG3 0.00 0.14 -0.33 -0.04 1.46 1.23 1o53A9 LYS 14 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 1o53A9 LYS 14 HD3 0.00 -0.01 -0.05 -0.04 1.68 1.58 1o53A9 LYS 14 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.89 1o53A9 LYS 14 HE3 0.00 0.10 -0.05 -0.04 2.99 3.01 1o53A9 LYS 15 H 0.00 0.03 0.04 -0.55 8.42 7.93 1o53A9 LYS 15 HA 0.00 0.19 0.30 -0.75 4.32 4.05 1o53A9 LYS 15 HB2 0.00 -0.02 0.09 -0.04 1.87 1.90 1o53A9 LYS 15 HB3 0.00 0.02 0.07 -0.04 1.79 1.84 1o53A9 LYS 15 HG2 0.00 0.00 0.02 -0.04 1.46 1.44 1o53A9 LYS 15 HG3 0.00 0.07 -0.04 -0.04 1.46 1.45 1o53A9 LYS 15 HD2 0.00 -0.08 0.09 -0.04 1.69 1.66 1o53A9 LYS 15 HD3 0.00 0.00 0.04 -0.04 1.68 1.68 1o53A9 LYS 15 HE2 0.00 -0.01 0.02 -0.04 2.99 2.96 1o53A9 LYS 15 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96