============================================================================= 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 -8.148 -2.411 -5.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A7 GLY 1 HA2 0.01 0.05 0.20 -0.51 4.01 3.76 1o53A7 GLY 1 HA3 0.02 -0.12 0.20 -0.51 4.01 3.60 1o53A7 LEU 2 H 0.03 -0.09 0.03 -0.55 8.37 7.79 1o53A7 LEU 2 HA -0.06 0.23 0.53 -0.75 4.35 4.30 1o53A7 LEU 2 HB2 -0.00 0.19 -0.27 -0.04 1.64 1.52 1o53A7 LEU 2 HB3 0.05 -0.29 0.17 -0.04 1.64 1.52 1o53A7 LEU 2 HG -0.10 0.10 0.09 -0.04 1.64 1.69 1o53A7 LEU 2 HD13 -0.04 0.01 0.01 -0.04 0.93 0.87 1o53A7 LEU 2 HD23 -0.47 -0.02 -0.19 -0.04 0.89 0.17 1o53A7 PHE 3 H 0.16 0.27 0.17 -0.55 8.34 8.38 1o53A7 PHE 3 HA 0.00 0.13 0.47 -0.75 4.62 4.46 1o53A7 PHE 3 HB2 0.00 0.02 0.17 -0.04 3.15 3.29 1o53A7 PHE 3 HB3 0.00 0.06 0.03 -0.04 3.06 3.11 1o53A7 PHE 3 HD2 0.00 -0.02 0.06 -0.04 7.28 7.27 1o53A7 PHE 3 HE2 0.00 0.04 0.00 -0.04 7.38 7.38 1o53A7 PHE 3 HZ 0.00 0.04 -0.00 -0.04 7.32 7.32 1o53A7 ASP 4 H 0.11 -0.01 -0.26 -0.55 8.40 7.69 1o53A7 ASP 4 HA 0.07 0.13 0.42 -0.75 4.63 4.50 1o53A7 ASP 4 HB2 0.03 0.04 0.04 -0.04 2.71 2.78 1o53A7 ASP 4 HB3 0.03 0.10 0.04 -0.04 2.70 2.83 1o53A7 LYS 5 H 0.01 0.17 -0.30 -0.55 8.42 7.75 1o53A7 LYS 5 HA 0.01 0.14 0.57 -0.75 4.32 4.29 1o53A7 LYS 5 HB2 -0.01 0.01 0.00 -0.04 1.87 1.84 1o53A7 LYS 5 HB3 -0.03 0.10 -0.02 -0.04 1.79 1.80 1o53A7 LYS 5 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 1o53A7 LYS 5 HG3 -0.00 0.01 0.04 -0.04 1.46 1.46 1o53A7 LYS 5 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.60 1o53A7 LYS 5 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 1o53A7 LYS 5 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1o53A7 LYS 5 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1o53A7 LEU 6 H 0.00 0.10 -0.41 -0.55 8.37 7.51 1o53A7 LEU 6 HA -0.03 0.14 0.66 -0.75 4.35 4.37 1o53A7 LEU 6 HB2 -0.21 0.09 0.04 -0.04 1.64 1.52 1o53A7 LEU 6 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 1o53A7 LEU 6 HG -0.10 0.03 0.05 -0.04 1.64 1.58 1o53A7 LEU 6 HD13 -0.45 -0.00 -0.03 -0.04 0.93 0.40 1o53A7 LEU 6 HD23 0.04 -0.02 -0.06 -0.04 0.89 0.81 1o53A7 LYS 7 H 0.09 1.07 0.17 -0.55 8.42 9.20 1o53A7 LYS 7 HA 0.08 0.03 0.44 -0.75 4.32 4.12 1o53A7 LYS 7 HB2 0.09 0.15 0.18 -0.04 1.87 2.26 1o53A7 LYS 7 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 1o53A7 LYS 7 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 1o53A7 LYS 7 HG3 0.07 -0.00 0.06 -0.04 1.46 1.54 1o53A7 LYS 7 HD2 0.28 -0.07 0.01 -0.04 1.69 1.87 1o53A7 LYS 7 HD3 0.22 -0.07 0.00 -0.04 1.68 1.79 1o53A7 LYS 7 HE2 0.13 0.01 -0.02 -0.04 2.99 3.08 1o53A7 LYS 7 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.94 1o53A7 SER 8 H 0.03 0.18 -0.59 -0.55 8.46 7.54 1o53A7 SER 8 HA 0.02 0.11 0.51 -0.75 4.49 4.37 1o53A7 SER 8 HB2 0.01 0.06 0.01 -0.04 3.95 3.99 1o53A7 SER 8 HB3 0.01 -0.01 0.05 -0.04 3.93 3.94 1o53A7 LEU 9 H 0.01 0.16 -0.55 -0.55 8.37 7.44 1o53A7 LEU 9 HA 0.00 0.14 0.62 -0.75 4.35 4.36 1o53A7 LEU 9 HB2 -0.01 -0.01 0.11 -0.04 1.64 1.69 1o53A7 LEU 9 HB3 -0.01 0.11 0.27 -0.04 1.64 1.97 1o53A7 LEU 9 HG 0.00 0.03 -0.19 -0.04 1.64 1.45 1o53A7 LEU 9 HD13 -0.00 -0.02 -0.10 -0.04 0.93 0.77 1o53A7 LEU 9 HD23 -0.02 -0.02 0.02 -0.04 0.89 0.82 1o53A7 VAL 10 H 0.02 0.54 0.02 -0.55 8.24 8.27 1o53A7 VAL 10 HA 0.01 0.08 0.53 -0.75 4.13 4.00 1o53A7 VAL 10 HB 0.03 0.02 0.10 -0.04 2.12 2.24 1o53A7 VAL 10 HG13 0.04 0.01 -0.05 -0.04 0.97 0.93 1o53A7 VAL 10 HG23 0.03 -0.01 0.04 -0.04 0.95 0.96 1o53A7 SER 11 H 0.02 0.19 -0.58 -0.55 8.46 7.54 1o53A7 SER 11 HA 0.01 0.02 0.28 -0.75 4.49 4.05 1o53A7 SER 11 HB2 0.01 -0.06 0.11 -0.04 3.95 3.98 1o53A7 SER 11 HB3 0.02 0.10 0.14 -0.04 3.93 4.15 1o53A7 ASP 12 H 0.01 0.09 -1.31 -0.55 8.40 6.64 1o53A7 ASP 12 HA 0.01 0.10 0.54 -0.75 4.63 4.51 1o53A7 ASP 12 HB2 0.00 -0.05 0.01 -0.04 2.71 2.63 1o53A7 ASP 12 HB3 0.00 0.05 0.06 -0.04 2.70 2.77 1o53A7 ASP 13 H 0.01 0.26 -0.06 -0.55 8.40 8.06 1o53A7 ASP 13 HA 0.00 0.13 0.47 -0.75 4.63 4.47 1o53A7 ASP 13 HB2 0.01 -0.04 0.16 -0.04 2.71 2.80 1o53A7 ASP 13 HB3 0.01 -0.03 0.10 -0.04 2.70 2.74 1o53A7 LYS 14 H 0.01 0.54 -0.86 -0.55 8.42 7.56 1o53A7 LYS 14 HA 0.01 -0.06 0.33 -0.75 4.32 3.85 1o53A7 LYS 14 HB2 0.00 -0.08 -0.01 -0.04 1.87 1.74 1o53A7 LYS 14 HB3 0.01 0.16 0.03 -0.04 1.79 1.95 1o53A7 LYS 14 HG2 0.00 0.16 0.15 -0.04 1.46 1.73 1o53A7 LYS 14 HG3 0.00 -0.03 -0.02 -0.04 1.46 1.38 1o53A7 LYS 14 HD2 0.00 -0.07 0.02 -0.04 1.69 1.60 1o53A7 LYS 14 HD3 0.00 0.11 0.09 -0.04 1.68 1.84 1o53A7 LYS 14 HE2 0.00 -0.04 0.01 -0.04 2.99 2.93 1o53A7 LYS 14 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 1o53A7 LYS 15 H 0.00 0.07 0.10 -0.55 8.42 8.04 1o53A7 LYS 15 HA 0.00 0.01 0.20 -0.75 4.32 3.78 1o53A7 LYS 15 HB2 0.00 0.16 -0.21 -0.04 1.87 1.78 1o53A7 LYS 15 HB3 0.00 -0.02 0.05 -0.04 1.79 1.79 1o53A7 LYS 15 HG2 0.00 -0.01 0.03 -0.04 1.46 1.44 1o53A7 LYS 15 HG3 0.00 -0.02 -0.15 -0.04 1.46 1.26 1o53A7 LYS 15 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 1o53A7 LYS 15 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.61 1o53A7 LYS 15 HE2 0.00 0.01 -0.06 -0.04 2.99 2.90 1o53A7 LYS 15 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95