============================================================================= 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 -8.080 -2.472 -5.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A14 GLY 1 HA2 0.01 0.05 0.18 -0.51 4.01 3.75 1o53A14 GLY 1 HA3 0.01 0.03 0.14 -0.51 4.01 3.68 1o53A14 LEU 2 H 0.03 0.16 0.09 -0.55 8.37 8.10 1o53A14 LEU 2 HA -0.05 0.24 0.70 -0.75 4.35 4.48 1o53A14 LEU 2 HB2 -0.03 0.08 0.10 -0.04 1.64 1.75 1o53A14 LEU 2 HB3 0.01 -0.18 0.26 -0.04 1.64 1.70 1o53A14 LEU 2 HG -0.17 0.06 -0.02 -0.04 1.64 1.46 1o53A14 LEU 2 HD13 -0.10 0.02 0.01 -0.04 0.93 0.82 1o53A14 LEU 2 HD23 -0.59 -0.04 -0.16 -0.04 0.89 0.06 1o53A14 PHE 3 H 0.12 0.19 0.16 -0.55 8.34 8.26 1o53A14 PHE 3 HA 0.00 0.11 0.44 -0.75 4.62 4.41 1o53A14 PHE 3 HB2 0.00 0.01 0.18 -0.04 3.15 3.30 1o53A14 PHE 3 HB3 0.00 0.05 -0.00 -0.04 3.06 3.07 1o53A14 PHE 3 HD2 0.00 -0.04 0.06 -0.04 7.28 7.26 1o53A14 PHE 3 HE2 0.00 0.03 0.00 -0.04 7.38 7.37 1o53A14 PHE 3 HZ 0.00 0.04 0.00 -0.04 7.32 7.32 1o53A14 ASP 4 H 0.12 0.13 -0.29 -0.55 8.40 7.81 1o53A14 ASP 4 HA 0.07 0.06 0.34 -0.75 4.63 4.36 1o53A14 ASP 4 HB2 0.05 -0.00 0.05 -0.04 2.71 2.77 1o53A14 ASP 4 HB3 0.04 0.14 -0.09 -0.04 2.70 2.74 1o53A14 LYS 5 H 0.03 0.29 -0.70 -0.55 8.42 7.48 1o53A14 LYS 5 HA 0.01 0.10 0.60 -0.75 4.32 4.28 1o53A14 LYS 5 HB2 -0.01 0.31 0.08 -0.04 1.87 2.21 1o53A14 LYS 5 HB3 -0.02 -0.04 0.05 -0.04 1.79 1.74 1o53A14 LYS 5 HG2 0.00 -0.03 0.06 -0.04 1.46 1.44 1o53A14 LYS 5 HG3 0.00 -0.04 -0.05 -0.04 1.46 1.33 1o53A14 LYS 5 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.63 1o53A14 LYS 5 HD3 -0.01 0.11 0.07 -0.04 1.68 1.81 1o53A14 LYS 5 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.94 1o53A14 LYS 5 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 1o53A14 LEU 6 H 0.04 0.20 -0.51 -0.55 8.37 7.55 1o53A14 LEU 6 HA -0.01 0.16 0.77 -0.75 4.35 4.52 1o53A14 LEU 6 HB2 -0.16 0.07 0.03 -0.04 1.64 1.54 1o53A14 LEU 6 HB3 0.10 -0.01 0.16 -0.04 1.64 1.85 1o53A14 LEU 6 HG -0.05 0.02 0.08 -0.04 1.64 1.65 1o53A14 LEU 6 HD13 -0.35 -0.00 -0.03 -0.04 0.93 0.50 1o53A14 LEU 6 HD23 0.11 -0.02 -0.09 -0.04 0.89 0.84 1o53A14 LYS 7 H 0.12 1.11 0.24 -0.55 8.42 9.34 1o53A14 LYS 7 HA 0.08 0.03 0.47 -0.75 4.32 4.15 1o53A14 LYS 7 HB2 0.08 0.09 0.11 -0.04 1.87 2.12 1o53A14 LYS 7 HB3 0.05 0.02 -0.01 -0.04 1.79 1.80 1o53A14 LYS 7 HG2 0.03 0.02 0.01 -0.04 1.46 1.48 1o53A14 LYS 7 HG3 0.10 -0.03 0.03 -0.04 1.46 1.53 1o53A14 LYS 7 HD2 -0.01 -0.01 -0.02 -0.04 1.69 1.60 1o53A14 LYS 7 HD3 0.25 0.08 -0.07 -0.04 1.68 1.90 1o53A14 LYS 7 HE2 0.03 0.05 -0.05 -0.04 2.99 2.98 1o53A14 LYS 7 HE3 -0.02 0.01 -0.05 -0.04 2.99 2.88 1o53A14 SER 8 H 0.04 0.24 -0.50 -0.55 8.46 7.69 1o53A14 SER 8 HA 0.02 0.08 0.39 -0.75 4.49 4.22 1o53A14 SER 8 HB2 0.02 0.07 -0.04 -0.04 3.95 3.96 1o53A14 SER 8 HB3 0.01 -0.00 0.02 -0.04 3.93 3.92 1o53A14 LEU 9 H 0.02 0.25 -0.73 -0.55 8.37 7.37 1o53A14 LEU 9 HA 0.01 0.14 0.58 -0.75 4.35 4.33 1o53A14 LEU 9 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 1o53A14 LEU 9 HB3 0.01 -0.06 0.05 -0.04 1.64 1.60 1o53A14 LEU 9 HG 0.01 0.08 0.05 -0.04 1.64 1.74 1o53A14 LEU 9 HD13 -0.01 -0.01 0.09 -0.04 0.93 0.96 1o53A14 LEU 9 HD23 0.00 -0.01 -0.06 -0.04 0.89 0.77 1o53A14 VAL 10 H 0.03 0.33 -0.03 -0.55 8.24 8.02 1o53A14 VAL 10 HA 0.02 0.02 0.71 -0.75 4.13 4.12 1o53A14 VAL 10 HB 0.04 0.04 0.11 -0.04 2.12 2.27 1o53A14 VAL 10 HG13 0.04 0.05 -0.02 -0.04 0.97 1.00 1o53A14 VAL 10 HG23 0.02 -0.01 0.10 -0.04 0.95 1.02 1o53A14 SER 11 H 0.02 0.37 -0.27 -0.55 8.46 8.04 1o53A14 SER 11 HA 0.01 0.04 0.39 -0.75 4.49 4.18 1o53A14 SER 11 HB2 0.02 0.04 0.07 -0.04 3.95 4.03 1o53A14 SER 11 HB3 0.01 -0.04 0.13 -0.04 3.93 3.99 1o53A14 ASP 12 H 0.01 -0.08 -1.26 -0.55 8.40 6.52 1o53A14 ASP 12 HA 0.01 0.21 0.77 -0.75 4.63 4.86 1o53A14 ASP 12 HB2 0.01 0.06 -0.17 -0.04 2.71 2.56 1o53A14 ASP 12 HB3 0.01 -0.02 -0.07 -0.04 2.70 2.58 1o53A14 ASP 13 H 0.01 0.31 -0.07 -0.55 8.40 8.10 1o53A14 ASP 13 HA 0.01 -0.03 0.38 -0.75 4.63 4.24 1o53A14 ASP 13 HB2 0.01 0.17 0.02 -0.04 2.71 2.87 1o53A14 ASP 13 HB3 0.01 -0.04 0.15 -0.04 2.70 2.77 1o53A14 LYS 14 H 0.01 0.14 -0.16 -0.55 8.42 7.85 1o53A14 LYS 14 HA 0.00 0.18 0.46 -0.75 4.32 4.21 1o53A14 LYS 14 HB2 0.00 0.05 0.02 -0.04 1.87 1.90 1o53A14 LYS 14 HB3 0.00 -0.05 -0.02 -0.04 1.79 1.69 1o53A14 LYS 14 HG2 0.00 -0.01 0.07 -0.04 1.46 1.48 1o53A14 LYS 14 HG3 0.00 0.03 0.05 -0.04 1.46 1.51 1o53A14 LYS 14 HD2 0.00 0.02 0.00 -0.04 1.69 1.68 1o53A14 LYS 14 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.57 1o53A14 LYS 14 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1o53A14 LYS 14 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1o53A14 LYS 15 H 0.01 -0.00 -0.27 -0.55 8.42 7.60 1o53A14 LYS 15 HA 0.01 0.00 0.12 -0.75 4.32 3.69 1o53A14 LYS 15 HB2 0.00 0.08 -0.44 -0.04 1.87 1.47 1o53A14 LYS 15 HB3 0.00 0.11 0.10 -0.04 1.79 1.96 1o53A14 LYS 15 HG2 0.00 0.00 -0.01 -0.04 1.46 1.42 1o53A14 LYS 15 HG3 0.01 -0.03 0.02 -0.04 1.46 1.41 1o53A14 LYS 15 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.58 1o53A14 LYS 15 HD3 0.01 0.06 -0.06 -0.04 1.68 1.64 1o53A14 LYS 15 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1o53A14 LYS 15 HE3 0.01 -0.02 -0.00 -0.04 2.99 2.93