============================================================================= 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 -8.550 -2.607 -5.381 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A13 GLY 1 HA2 0.02 -0.11 0.19 -0.51 4.01 3.60 1o53A13 GLY 1 HA3 0.01 0.00 0.11 -0.51 4.01 3.62 1o53A13 LEU 2 H 0.02 -0.05 0.03 -0.55 8.37 7.82 1o53A13 LEU 2 HA -0.07 0.30 0.80 -0.75 4.35 4.62 1o53A13 LEU 2 HB2 -0.05 0.17 -0.12 -0.04 1.64 1.59 1o53A13 LEU 2 HB3 -0.03 -0.23 0.22 -0.04 1.64 1.55 1o53A13 LEU 2 HG -0.19 0.07 0.04 -0.04 1.64 1.52 1o53A13 LEU 2 HD13 -0.14 0.02 0.01 -0.04 0.93 0.78 1o53A13 LEU 2 HD23 -0.72 -0.05 -0.11 -0.04 0.89 -0.03 1o53A13 PHE 3 H 0.05 0.26 0.18 -0.55 8.34 8.28 1o53A13 PHE 3 HA 0.00 0.10 0.45 -0.75 4.62 4.41 1o53A13 PHE 3 HB2 0.00 0.02 0.17 -0.04 3.15 3.30 1o53A13 PHE 3 HB3 0.00 0.06 0.02 -0.04 3.06 3.10 1o53A13 PHE 3 HD2 0.00 -0.03 0.07 -0.04 7.28 7.28 1o53A13 PHE 3 HE2 0.00 0.04 0.01 -0.04 7.38 7.39 1o53A13 PHE 3 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 1o53A13 ASP 4 H 0.11 -0.00 -0.35 -0.55 8.40 7.61 1o53A13 ASP 4 HA 0.07 0.10 0.30 -0.75 4.63 4.34 1o53A13 ASP 4 HB2 0.04 -0.04 -0.03 -0.04 2.71 2.63 1o53A13 ASP 4 HB3 0.03 0.11 -0.01 -0.04 2.70 2.79 1o53A13 LYS 5 H 0.03 0.56 -0.51 -0.55 8.42 7.94 1o53A13 LYS 5 HA 0.02 0.14 0.58 -0.75 4.32 4.30 1o53A13 LYS 5 HB2 -0.01 0.08 0.04 -0.04 1.87 1.94 1o53A13 LYS 5 HB3 -0.02 -0.00 -0.06 -0.04 1.79 1.67 1o53A13 LYS 5 HG2 0.00 -0.01 -0.04 -0.04 1.46 1.36 1o53A13 LYS 5 HG3 -0.01 0.03 -0.03 -0.04 1.46 1.41 1o53A13 LYS 5 HD2 -0.00 -0.01 -0.02 -0.04 1.69 1.61 1o53A13 LYS 5 HD3 0.00 -0.01 0.08 -0.04 1.68 1.72 1o53A13 LYS 5 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.95 1o53A13 LYS 5 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1o53A13 LEU 6 H 0.04 0.19 0.00 -0.55 8.37 8.06 1o53A13 LEU 6 HA 0.03 0.13 0.61 -0.75 4.35 4.37 1o53A13 LEU 6 HB2 0.18 -0.05 0.20 -0.04 1.64 1.94 1o53A13 LEU 6 HB3 0.13 0.01 0.04 -0.04 1.64 1.78 1o53A13 LEU 6 HG -0.02 0.04 0.01 -0.04 1.64 1.63 1o53A13 LEU 6 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.65 1o53A13 LEU 6 HD23 -0.19 -0.00 -0.01 -0.04 0.89 0.64 1o53A13 LYS 7 H 0.13 1.29 0.15 -0.55 8.42 9.43 1o53A13 LYS 7 HA 0.06 0.05 0.49 -0.75 4.32 4.17 1o53A13 LYS 7 HB2 0.09 0.07 -0.06 -0.04 1.87 1.93 1o53A13 LYS 7 HB3 0.04 0.03 -0.02 -0.04 1.79 1.80 1o53A13 LYS 7 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.37 1o53A13 LYS 7 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 1o53A13 LYS 7 HD2 0.13 0.01 -0.14 -0.04 1.69 1.66 1o53A13 LYS 7 HD3 0.29 0.02 0.02 -0.04 1.68 1.97 1o53A13 LYS 7 HE2 -0.35 0.00 -0.01 -0.04 2.99 2.59 1o53A13 LYS 7 HE3 -0.35 -0.05 -0.01 -0.04 2.99 2.53 1o53A13 SER 8 H 0.04 0.13 -0.83 -0.55 8.46 7.25 1o53A13 SER 8 HA 0.02 0.12 0.54 -0.75 4.49 4.42 1o53A13 SER 8 HB2 0.02 0.15 0.13 -0.04 3.95 4.20 1o53A13 SER 8 HB3 0.02 0.11 0.08 -0.04 3.93 4.10 1o53A13 LEU 9 H 0.03 0.18 -0.35 -0.55 8.37 7.68 1o53A13 LEU 9 HA 0.01 0.18 0.52 -0.75 4.35 4.31 1o53A13 LEU 9 HB2 0.02 0.08 0.15 -0.04 1.64 1.85 1o53A13 LEU 9 HB3 0.01 -0.02 0.00 -0.04 1.64 1.59 1o53A13 LEU 9 HG 0.01 0.03 -0.02 -0.04 1.64 1.62 1o53A13 LEU 9 HD13 0.01 -0.01 0.03 -0.04 0.93 0.91 1o53A13 LEU 9 HD23 0.01 0.00 -0.00 -0.04 0.89 0.85 1o53A13 VAL 10 H 0.03 0.26 -0.16 -0.55 8.24 7.82 1o53A13 VAL 10 HA 0.02 0.09 0.51 -0.75 4.13 3.99 1o53A13 VAL 10 HB 0.02 -0.02 0.07 -0.04 2.12 2.15 1o53A13 VAL 10 HG13 0.04 -0.00 0.05 -0.04 0.97 1.02 1o53A13 VAL 10 HG23 0.02 -0.00 -0.05 -0.04 0.95 0.88 1o53A13 SER 11 H 0.02 0.22 -0.48 -0.55 8.46 7.67 1o53A13 SER 11 HA 0.01 0.09 0.59 -0.75 4.49 4.42 1o53A13 SER 11 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 1o53A13 SER 11 HB3 0.01 0.07 0.14 -0.04 3.93 4.11 1o53A13 ASP 12 H 0.01 0.17 -1.05 -0.55 8.40 6.98 1o53A13 ASP 12 HA 0.01 0.04 0.37 -0.75 4.63 4.29 1o53A13 ASP 12 HB2 0.01 0.16 -0.04 -0.04 2.71 2.79 1o53A13 ASP 12 HB3 0.01 -0.07 0.18 -0.04 2.70 2.77 1o53A13 ASP 13 H 0.01 0.12 -0.04 -0.55 8.40 7.94 1o53A13 ASP 13 HA 0.01 0.09 0.42 -0.75 4.63 4.40 1o53A13 ASP 13 HB2 0.01 -0.03 0.15 -0.04 2.71 2.79 1o53A13 ASP 13 HB3 0.01 0.05 0.19 -0.04 2.70 2.90 1o53A13 LYS 14 H 0.00 0.18 0.13 -0.55 8.42 8.18 1o53A13 LYS 14 HA 0.00 0.20 0.51 -0.75 4.32 4.28 1o53A13 LYS 14 HB2 0.00 -0.03 -0.15 -0.04 1.87 1.65 1o53A13 LYS 14 HB3 0.00 -0.12 0.06 -0.04 1.79 1.68 1o53A13 LYS 14 HG2 0.00 -0.07 0.13 -0.04 1.46 1.47 1o53A13 LYS 14 HG3 0.00 0.36 0.08 -0.04 1.46 1.86 1o53A13 LYS 14 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 1o53A13 LYS 14 HD3 0.00 -0.06 0.00 -0.04 1.68 1.58 1o53A13 LYS 14 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1o53A13 LYS 14 HE3 0.00 -0.02 0.03 -0.04 2.99 2.96 1o53A13 LYS 15 H 0.00 0.14 0.04 -0.55 8.42 8.05 1o53A13 LYS 15 HA 0.00 0.25 0.72 -0.75 4.32 4.54 1o53A13 LYS 15 HB2 0.00 0.01 0.06 -0.04 1.87 1.90 1o53A13 LYS 15 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 1o53A13 LYS 15 HG2 0.00 0.11 -0.29 -0.04 1.46 1.24 1o53A13 LYS 15 HG3 0.00 -0.04 -0.25 -0.04 1.46 1.12 1o53A13 LYS 15 HD2 0.00 -0.01 -0.03 -0.04 1.69 1.61 1o53A13 LYS 15 HD3 0.00 0.00 -0.04 -0.04 1.68 1.60 1o53A13 LYS 15 HE2 0.00 0.04 -0.11 -0.04 2.99 2.88 1o53A13 LYS 15 HE3 0.00 0.01 -0.07 -0.04 2.99 2.89