============================================================================= 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 -8.599 -1.642 -6.258 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A16 GLY 1 HA2 0.01 0.06 0.15 -0.51 4.01 3.72 1o53A16 GLY 1 HA3 0.02 -0.12 0.22 -0.51 4.01 3.63 1o53A16 LEU 2 H 0.04 0.08 0.09 -0.55 8.37 8.03 1o53A16 LEU 2 HA -0.05 0.28 0.74 -0.75 4.35 4.57 1o53A16 LEU 2 HB2 -0.01 0.08 0.10 -0.04 1.64 1.78 1o53A16 LEU 2 HB3 0.05 -0.21 0.27 -0.04 1.64 1.71 1o53A16 LEU 2 HG -0.14 0.07 0.01 -0.04 1.64 1.54 1o53A16 LEU 2 HD13 -0.06 0.02 0.02 -0.04 0.93 0.87 1o53A16 LEU 2 HD23 -0.51 -0.04 -0.16 -0.04 0.89 0.15 1o53A16 PHE 3 H 0.15 0.19 0.17 -0.55 8.34 8.30 1o53A16 PHE 3 HA 0.00 0.11 0.42 -0.75 4.62 4.40 1o53A16 PHE 3 HB2 0.00 -0.01 0.17 -0.04 3.15 3.27 1o53A16 PHE 3 HB3 0.00 0.08 -0.02 -0.04 3.06 3.08 1o53A16 PHE 3 HD2 0.00 -0.02 0.06 -0.04 7.28 7.27 1o53A16 PHE 3 HE2 0.00 0.03 0.00 -0.04 7.38 7.38 1o53A16 PHE 3 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 1o53A16 ASP 4 H 0.12 0.04 -0.34 -0.55 8.40 7.67 1o53A16 ASP 4 HA 0.07 0.09 0.37 -0.75 4.63 4.41 1o53A16 ASP 4 HB2 0.04 0.09 -0.04 -0.04 2.71 2.76 1o53A16 ASP 4 HB3 0.03 0.09 -0.05 -0.04 2.70 2.74 1o53A16 LYS 5 H 0.02 0.20 -0.60 -0.55 8.42 7.48 1o53A16 LYS 5 HA 0.01 0.10 0.55 -0.75 4.32 4.23 1o53A16 LYS 5 HB2 -0.00 0.15 0.05 -0.04 1.87 2.02 1o53A16 LYS 5 HB3 -0.02 0.09 0.07 -0.04 1.79 1.90 1o53A16 LYS 5 HG2 -0.01 -0.07 0.03 -0.04 1.46 1.38 1o53A16 LYS 5 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 1o53A16 LYS 5 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1o53A16 LYS 5 HD3 -0.02 -0.00 0.02 -0.04 1.68 1.64 1o53A16 LYS 5 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1o53A16 LYS 5 HE3 -0.01 -0.03 -0.01 -0.04 2.99 2.90 1o53A16 LEU 6 H -0.01 0.33 -0.18 -0.55 8.37 7.97 1o53A16 LEU 6 HA -0.03 0.12 0.62 -0.75 4.35 4.31 1o53A16 LEU 6 HB2 -0.14 0.01 0.05 -0.04 1.64 1.51 1o53A16 LEU 6 HB3 -0.18 0.03 0.07 -0.04 1.64 1.52 1o53A16 LEU 6 HG 0.09 0.07 -0.24 -0.04 1.64 1.52 1o53A16 LEU 6 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.83 1o53A16 LEU 6 HD23 -0.56 -0.02 -0.03 -0.04 0.89 0.24 1o53A16 LYS 7 H 0.09 0.91 0.04 -0.55 8.42 8.90 1o53A16 LYS 7 HA 0.08 0.05 0.53 -0.75 4.32 4.23 1o53A16 LYS 7 HB2 0.10 0.09 0.12 -0.04 1.87 2.13 1o53A16 LYS 7 HB3 0.06 -0.01 -0.01 -0.04 1.79 1.79 1o53A16 LYS 7 HG2 0.12 -0.01 0.02 -0.04 1.46 1.54 1o53A16 LYS 7 HG3 0.31 -0.07 0.02 -0.04 1.46 1.68 1o53A16 LYS 7 HD2 0.08 -0.06 -0.03 -0.04 1.69 1.64 1o53A16 LYS 7 HD3 0.16 -0.03 -0.22 -0.04 1.68 1.54 1o53A16 LYS 7 HE2 0.03 0.04 -0.05 -0.04 2.99 2.97 1o53A16 LYS 7 HE3 0.00 0.01 -0.02 -0.04 2.99 2.93 1o53A16 SER 8 H 0.04 0.26 -0.37 -0.55 8.46 7.84 1o53A16 SER 8 HA 0.02 0.09 0.43 -0.75 4.49 4.27 1o53A16 SER 8 HB2 0.02 0.05 0.13 -0.04 3.95 4.11 1o53A16 SER 8 HB3 0.02 0.03 0.11 -0.04 3.93 4.04 1o53A16 LEU 9 H 0.01 0.20 -0.50 -0.55 8.37 7.54 1o53A16 LEU 9 HA 0.00 0.08 0.37 -0.75 4.35 4.06 1o53A16 LEU 9 HB2 -0.00 0.11 0.21 -0.04 1.64 1.92 1o53A16 LEU 9 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 1o53A16 LEU 9 HG -0.00 -0.02 0.03 -0.04 1.64 1.61 1o53A16 LEU 9 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 1o53A16 LEU 9 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.84 1o53A16 VAL 10 H 0.02 0.37 -0.21 -0.55 8.24 7.87 1o53A16 VAL 10 HA 0.01 0.10 0.29 -0.75 4.13 3.78 1o53A16 VAL 10 HB 0.02 0.01 0.11 -0.04 2.12 2.22 1o53A16 VAL 10 HG13 0.04 -0.01 0.03 -0.04 0.97 0.98 1o53A16 VAL 10 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.87 1o53A16 SER 11 H 0.02 0.28 -0.60 -0.55 8.46 7.61 1o53A16 SER 11 HA 0.01 0.03 0.46 -0.75 4.49 4.24 1o53A16 SER 11 HB2 0.02 0.01 0.13 -0.04 3.95 4.06 1o53A16 SER 11 HB3 0.02 0.04 0.17 -0.04 3.93 4.11 1o53A16 ASP 12 H 0.01 -0.05 -1.14 -0.55 8.40 6.67 1o53A16 ASP 12 HA 0.01 0.04 0.55 -0.75 4.63 4.47 1o53A16 ASP 12 HB2 0.01 0.15 -0.06 -0.04 2.71 2.77 1o53A16 ASP 12 HB3 0.00 -0.10 0.05 -0.04 2.70 2.61 1o53A16 ASP 13 H 0.01 0.06 -0.06 -0.55 8.40 7.86 1o53A16 ASP 13 HA 0.00 -0.02 0.48 -0.75 4.63 4.34 1o53A16 ASP 13 HB2 0.00 -0.02 0.04 -0.04 2.71 2.70 1o53A16 ASP 13 HB3 0.00 0.16 0.14 -0.04 2.70 2.96 1o53A16 LYS 14 H 0.00 0.10 0.15 -0.55 8.42 8.12 1o53A16 LYS 14 HA 0.01 0.08 0.59 -0.75 4.32 4.24 1o53A16 LYS 14 HB2 0.01 -0.05 0.07 -0.04 1.87 1.85 1o53A16 LYS 14 HB3 0.01 0.09 0.15 -0.04 1.79 1.99 1o53A16 LYS 14 HG2 0.00 0.02 0.13 -0.04 1.46 1.57 1o53A16 LYS 14 HG3 0.00 -0.02 -0.01 -0.04 1.46 1.40 1o53A16 LYS 14 HD2 0.00 -0.02 -0.03 -0.04 1.69 1.60 1o53A16 LYS 14 HD3 0.01 0.03 0.02 -0.04 1.68 1.69 1o53A16 LYS 14 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 1o53A16 LYS 14 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.93 1o53A16 LYS 15 H 0.00 0.12 0.09 -0.55 8.42 8.08 1o53A16 LYS 15 HA 0.00 0.18 0.30 -0.75 4.32 4.05 1o53A16 LYS 15 HB2 -0.00 0.02 0.07 -0.04 1.87 1.92 1o53A16 LYS 15 HB3 -0.00 0.04 0.07 -0.04 1.79 1.86 1o53A16 LYS 15 HG2 0.00 -0.01 0.12 -0.04 1.46 1.52 1o53A16 LYS 15 HG3 0.00 0.00 0.06 -0.04 1.46 1.48 1o53A16 LYS 15 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 1o53A16 LYS 15 HD3 -0.00 0.01 0.03 -0.04 1.68 1.69 1o53A16 LYS 15 HE2 0.00 -0.01 0.03 -0.04 2.99 2.97 1o53A16 LYS 15 HE3 0.00 -0.00 0.02 -0.04 2.99 2.97