============================================================================= 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 -8.555 -2.458 -5.461 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A19 GLY 1 HA2 0.01 0.02 0.14 -0.51 4.01 3.67 1o53A19 GLY 1 HA3 0.02 -0.10 0.15 -0.51 4.01 3.58 1o53A19 LEU 2 H 0.02 0.09 0.08 -0.55 8.37 8.02 1o53A19 LEU 2 HA -0.06 0.25 0.62 -0.75 4.35 4.40 1o53A19 LEU 2 HB2 -0.04 0.08 0.13 -0.04 1.64 1.77 1o53A19 LEU 2 HB3 -0.01 -0.20 0.27 -0.04 1.64 1.66 1o53A19 LEU 2 HG -0.18 0.06 0.01 -0.04 1.64 1.49 1o53A19 LEU 2 HD13 -0.12 0.02 0.02 -0.04 0.93 0.81 1o53A19 LEU 2 HD23 -0.69 -0.04 -0.13 -0.04 0.89 -0.01 1o53A19 PHE 3 H 0.08 0.19 0.15 -0.55 8.34 8.21 1o53A19 PHE 3 HA 0.00 0.09 0.42 -0.75 4.62 4.38 1o53A19 PHE 3 HB2 0.00 0.00 0.15 -0.04 3.15 3.26 1o53A19 PHE 3 HB3 0.00 0.06 -0.01 -0.04 3.06 3.07 1o53A19 PHE 3 HD2 0.00 -0.03 0.06 -0.04 7.28 7.26 1o53A19 PHE 3 HE2 0.00 0.04 0.01 -0.04 7.38 7.38 1o53A19 PHE 3 HZ 0.00 0.04 0.00 -0.04 7.32 7.32 1o53A19 ASP 4 H 0.11 0.02 -0.54 -0.55 8.40 7.46 1o53A19 ASP 4 HA 0.07 0.05 0.26 -0.75 4.63 4.26 1o53A19 ASP 4 HB2 0.04 0.08 -0.19 -0.04 2.71 2.59 1o53A19 ASP 4 HB3 0.03 0.09 -0.05 -0.04 2.70 2.73 1o53A19 LYS 5 H 0.02 0.61 -0.62 -0.55 8.42 7.88 1o53A19 LYS 5 HA 0.01 0.11 0.59 -0.75 4.32 4.27 1o53A19 LYS 5 HB2 -0.01 0.18 0.13 -0.04 1.87 2.13 1o53A19 LYS 5 HB3 -0.03 0.01 0.10 -0.04 1.79 1.83 1o53A19 LYS 5 HG2 -0.01 -0.06 -0.02 -0.04 1.46 1.33 1o53A19 LYS 5 HG3 -0.00 -0.00 0.07 -0.04 1.46 1.49 1o53A19 LYS 5 HD2 -0.01 -0.03 0.01 -0.04 1.69 1.62 1o53A19 LYS 5 HD3 -0.02 0.07 0.04 -0.04 1.68 1.73 1o53A19 LYS 5 HE2 -0.04 0.03 0.01 -0.04 2.99 2.94 1o53A19 LYS 5 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.83 1o53A19 LEU 6 H 0.03 0.20 -0.01 -0.55 8.37 8.05 1o53A19 LEU 6 HA 0.03 0.12 0.61 -0.75 4.35 4.35 1o53A19 LEU 6 HB2 0.14 -0.05 0.18 -0.04 1.64 1.88 1o53A19 LEU 6 HB3 0.11 0.00 0.04 -0.04 1.64 1.75 1o53A19 LEU 6 HG -0.04 0.03 0.01 -0.04 1.64 1.60 1o53A19 LEU 6 HD13 -0.10 0.03 -0.12 -0.04 0.93 0.70 1o53A19 LEU 6 HD23 -0.31 -0.01 -0.02 -0.04 0.89 0.51 1o53A19 LYS 7 H 0.12 1.21 0.11 -0.55 8.42 9.31 1o53A19 LYS 7 HA 0.07 0.06 0.46 -0.75 4.32 4.16 1o53A19 LYS 7 HB2 0.11 0.06 -0.09 -0.04 1.87 1.90 1o53A19 LYS 7 HB3 0.05 0.05 -0.11 -0.04 1.79 1.74 1o53A19 LYS 7 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.37 1o53A19 LYS 7 HG3 0.02 0.02 0.03 -0.04 1.46 1.49 1o53A19 LYS 7 HD2 0.17 -0.03 -0.12 -0.04 1.69 1.66 1o53A19 LYS 7 HD3 0.02 -0.08 -0.06 -0.04 1.68 1.52 1o53A19 LYS 7 HE2 -0.10 0.00 -0.03 -0.04 2.99 2.82 1o53A19 LYS 7 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 1o53A19 SER 8 H 0.04 0.19 -0.59 -0.55 8.46 7.56 1o53A19 SER 8 HA 0.02 0.14 0.52 -0.75 4.49 4.41 1o53A19 SER 8 HB2 0.02 0.07 0.13 -0.04 3.95 4.12 1o53A19 SER 8 HB3 0.01 -0.03 -0.00 -0.04 3.93 3.87 1o53A19 LEU 9 H 0.03 0.23 -0.30 -0.55 8.37 7.78 1o53A19 LEU 9 HA 0.01 0.11 0.41 -0.75 4.35 4.12 1o53A19 LEU 9 HB2 0.02 0.09 0.20 -0.04 1.64 1.91 1o53A19 LEU 9 HB3 0.01 -0.02 -0.05 -0.04 1.64 1.54 1o53A19 LEU 9 HG 0.01 0.00 0.02 -0.04 1.64 1.63 1o53A19 LEU 9 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1o53A19 LEU 9 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1o53A19 VAL 10 H 0.03 0.28 -0.33 -0.55 8.24 7.67 1o53A19 VAL 10 HA 0.02 0.11 0.56 -0.75 4.13 4.07 1o53A19 VAL 10 HB 0.03 0.04 0.08 -0.04 2.12 2.23 1o53A19 VAL 10 HG13 0.03 -0.02 -0.07 -0.04 0.97 0.87 1o53A19 VAL 10 HG23 0.02 -0.02 0.04 -0.04 0.95 0.94 1o53A19 SER 11 H 0.02 0.16 -0.63 -0.55 8.46 7.47 1o53A19 SER 11 HA 0.01 0.09 0.78 -0.75 4.49 4.61 1o53A19 SER 11 HB2 0.01 -0.10 0.17 -0.04 3.95 3.99 1o53A19 SER 11 HB3 0.01 -0.00 0.11 -0.04 3.93 4.01 1o53A19 ASP 12 H 0.01 0.20 -0.57 -0.55 8.40 7.49 1o53A19 ASP 12 HA 0.01 0.02 0.47 -0.75 4.63 4.37 1o53A19 ASP 12 HB2 0.01 0.19 -0.06 -0.04 2.71 2.80 1o53A19 ASP 12 HB3 0.01 -0.08 0.21 -0.04 2.70 2.80 1o53A19 ASP 13 H 0.01 0.11 -0.01 -0.55 8.40 7.96 1o53A19 ASP 13 HA 0.00 0.27 0.80 -0.75 4.63 4.95 1o53A19 ASP 13 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1o53A19 ASP 13 HB3 0.00 -0.01 0.17 -0.04 2.70 2.83 1o53A19 LYS 14 H 0.00 0.04 -0.35 -0.55 8.42 7.56 1o53A19 LYS 14 HA 0.00 -0.05 0.38 -0.75 4.32 3.89 1o53A19 LYS 14 HB2 0.00 -0.02 -0.02 -0.04 1.87 1.79 1o53A19 LYS 14 HB3 0.00 -0.02 0.04 -0.04 1.79 1.78 1o53A19 LYS 14 HG2 0.00 0.03 -0.01 -0.04 1.46 1.44 1o53A19 LYS 14 HG3 0.00 0.00 -0.00 -0.04 1.46 1.42 1o53A19 LYS 14 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1o53A19 LYS 14 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1o53A19 LYS 14 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 1o53A19 LYS 14 HE3 0.00 0.06 -0.01 -0.04 2.99 3.00 1o53A19 LYS 15 H 0.00 0.03 0.15 -0.55 8.42 8.05 1o53A19 LYS 15 HA 0.00 0.02 0.21 -0.75 4.32 3.81 1o53A19 LYS 15 HB2 0.00 0.11 -0.22 -0.04 1.87 1.71 1o53A19 LYS 15 HB3 0.00 0.00 0.05 -0.04 1.79 1.81 1o53A19 LYS 15 HG2 0.00 0.01 -0.01 -0.04 1.46 1.41 1o53A19 LYS 15 HG3 0.00 0.01 0.05 -0.04 1.46 1.48 1o53A19 LYS 15 HD2 0.00 0.01 -0.03 -0.04 1.69 1.63 1o53A19 LYS 15 HD3 0.00 -0.17 -0.30 -0.04 1.68 1.17 1o53A19 LYS 15 HE2 0.00 -0.00 -0.08 -0.04 2.99 2.87 1o53A19 LYS 15 HE3 0.00 0.04 -0.10 -0.04 2.99 2.90