============================================================================= 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 -8.298 -2.827 -5.212 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A8 GLY 1 HA2 0.01 0.05 0.20 -0.51 4.01 3.75 1o53A8 GLY 1 HA3 0.01 -0.00 0.15 -0.51 4.01 3.65 1o53A8 LEU 2 H 0.03 0.11 0.07 -0.55 8.37 8.03 1o53A8 LEU 2 HA -0.06 0.29 0.91 -0.75 4.35 4.73 1o53A8 LEU 2 HB2 -0.04 0.09 0.04 -0.04 1.64 1.69 1o53A8 LEU 2 HB3 -0.01 -0.19 0.27 -0.04 1.64 1.66 1o53A8 LEU 2 HG -0.18 0.06 0.02 -0.04 1.64 1.49 1o53A8 LEU 2 HD13 -0.12 0.02 0.02 -0.04 0.93 0.81 1o53A8 LEU 2 HD23 -0.66 -0.04 -0.10 -0.04 0.89 0.05 1o53A8 PHE 3 H 0.08 0.21 0.18 -0.55 8.34 8.25 1o53A8 PHE 3 HA 0.00 0.07 0.43 -0.75 4.62 4.37 1o53A8 PHE 3 HB2 0.00 0.01 0.17 -0.04 3.15 3.29 1o53A8 PHE 3 HB3 0.00 0.07 -0.01 -0.04 3.06 3.08 1o53A8 PHE 3 HD2 0.00 -0.03 0.07 -0.04 7.28 7.27 1o53A8 PHE 3 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1o53A8 PHE 3 HZ 0.00 0.04 0.01 -0.04 7.32 7.32 1o53A8 ASP 4 H 0.12 0.06 -0.39 -0.55 8.40 7.64 1o53A8 ASP 4 HA 0.07 0.06 0.27 -0.75 4.63 4.28 1o53A8 ASP 4 HB2 0.05 -0.02 0.04 -0.04 2.71 2.74 1o53A8 ASP 4 HB3 0.03 0.13 -0.13 -0.04 2.70 2.70 1o53A8 LYS 5 H 0.03 0.50 -0.56 -0.55 8.42 7.84 1o53A8 LYS 5 HA 0.02 0.11 0.52 -0.75 4.32 4.21 1o53A8 LYS 5 HB2 -0.00 0.04 0.02 -0.04 1.87 1.89 1o53A8 LYS 5 HB3 -0.02 0.10 0.11 -0.04 1.79 1.94 1o53A8 LYS 5 HG2 -0.01 -0.03 -0.13 -0.04 1.46 1.24 1o53A8 LYS 5 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.44 1o53A8 LYS 5 HD2 -0.02 0.05 0.02 -0.04 1.69 1.70 1o53A8 LYS 5 HD3 -0.01 -0.02 -0.01 -0.04 1.68 1.60 1o53A8 LYS 5 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.93 1o53A8 LYS 5 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 1o53A8 LEU 6 H 0.02 0.26 0.01 -0.55 8.37 8.10 1o53A8 LEU 6 HA 0.02 0.08 0.52 -0.75 4.35 4.21 1o53A8 LEU 6 HB2 0.12 -0.02 0.21 -0.04 1.64 1.91 1o53A8 LEU 6 HB3 0.11 -0.00 0.04 -0.04 1.64 1.74 1o53A8 LEU 6 HG -0.04 0.03 0.03 -0.04 1.64 1.61 1o53A8 LEU 6 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.66 1o53A8 LEU 6 HD23 -0.26 -0.01 -0.00 -0.04 0.89 0.58 1o53A8 LYS 7 H 0.13 1.26 0.03 -0.55 8.42 9.28 1o53A8 LYS 7 HA 0.07 -0.01 0.37 -0.75 4.32 4.01 1o53A8 LYS 7 HB2 0.09 0.10 -0.03 -0.04 1.87 1.99 1o53A8 LYS 7 HB3 0.04 0.02 -0.02 -0.04 1.79 1.78 1o53A8 LYS 7 HG2 0.02 -0.02 -0.05 -0.04 1.46 1.37 1o53A8 LYS 7 HG3 0.03 0.00 0.02 -0.04 1.46 1.46 1o53A8 LYS 7 HD2 0.16 -0.02 -0.09 -0.04 1.69 1.69 1o53A8 LYS 7 HD3 0.28 0.08 -0.01 -0.04 1.68 2.00 1o53A8 LYS 7 HE2 -0.41 -0.02 -0.02 -0.04 2.99 2.51 1o53A8 LYS 7 HE3 -0.20 -0.04 -0.04 -0.04 2.99 2.67 1o53A8 SER 8 H 0.04 0.19 -1.11 -0.55 8.46 7.03 1o53A8 SER 8 HA 0.02 0.07 0.53 -0.75 4.49 4.36 1o53A8 SER 8 HB2 0.02 0.14 0.10 -0.04 3.95 4.17 1o53A8 SER 8 HB3 0.01 -0.07 0.07 -0.04 3.93 3.90 1o53A8 LEU 9 H 0.03 0.33 -0.10 -0.55 8.37 8.08 1o53A8 LEU 9 HA 0.01 0.09 0.51 -0.75 4.35 4.22 1o53A8 LEU 9 HB2 0.02 0.12 0.24 -0.04 1.64 1.97 1o53A8 LEU 9 HB3 0.02 -0.01 0.02 -0.04 1.64 1.62 1o53A8 LEU 9 HG 0.01 0.00 0.02 -0.04 1.64 1.63 1o53A8 LEU 9 HD13 0.01 0.03 0.08 -0.04 0.93 1.01 1o53A8 LEU 9 HD23 0.01 -0.01 0.02 -0.04 0.89 0.87 1o53A8 VAL 10 H 0.03 0.39 -0.05 -0.55 8.24 8.06 1o53A8 VAL 10 HA 0.02 0.10 0.40 -0.75 4.13 3.89 1o53A8 VAL 10 HB 0.02 -0.01 0.03 -0.04 2.12 2.12 1o53A8 VAL 10 HG13 0.05 0.06 0.01 -0.04 0.97 1.04 1o53A8 VAL 10 HG23 0.03 0.01 -0.09 -0.04 0.95 0.85 1o53A8 SER 11 H 0.02 0.23 -0.58 -0.55 8.46 7.58 1o53A8 SER 11 HA 0.01 0.01 0.39 -0.75 4.49 4.15 1o53A8 SER 11 HB2 0.01 0.08 0.15 -0.04 3.95 4.15 1o53A8 SER 11 HB3 0.01 0.11 0.10 -0.04 3.93 4.11 1o53A8 ASP 12 H 0.01 0.27 -1.09 -0.55 8.40 7.04 1o53A8 ASP 12 HA 0.01 0.03 0.66 -0.75 4.63 4.58 1o53A8 ASP 12 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1o53A8 ASP 12 HB3 0.01 0.21 0.26 -0.04 2.70 3.14 1o53A8 ASP 13 H 0.01 0.26 -0.14 -0.55 8.40 7.97 1o53A8 ASP 13 HA 0.00 0.20 0.87 -0.75 4.63 4.95 1o53A8 ASP 13 HB2 0.01 0.14 -0.11 -0.04 2.71 2.70 1o53A8 ASP 13 HB3 0.00 0.02 -0.10 -0.04 2.70 2.59 1o53A8 LYS 14 H 0.00 0.07 0.10 -0.55 8.42 8.04 1o53A8 LYS 14 HA 0.00 0.04 0.40 -0.75 4.32 4.01 1o53A8 LYS 14 HB2 0.00 0.00 -0.13 -0.04 1.87 1.71 1o53A8 LYS 14 HB3 0.00 0.05 0.07 -0.04 1.79 1.87 1o53A8 LYS 14 HG2 0.00 -0.06 -0.11 -0.04 1.46 1.25 1o53A8 LYS 14 HG3 0.00 0.02 -0.01 -0.04 1.46 1.43 1o53A8 LYS 14 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 1o53A8 LYS 14 HD3 0.00 0.01 -0.02 -0.04 1.68 1.62 1o53A8 LYS 14 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 1o53A8 LYS 14 HE3 0.00 0.04 -0.05 -0.04 2.99 2.93 1o53A8 LYS 15 H 0.00 0.43 0.44 -0.55 8.42 8.74 1o53A8 LYS 15 HA 0.00 0.03 0.22 -0.75 4.32 3.82 1o53A8 LYS 15 HB2 0.00 0.00 -0.32 -0.04 1.87 1.52 1o53A8 LYS 15 HB3 0.00 0.17 0.01 -0.04 1.79 1.93 1o53A8 LYS 15 HG2 0.00 -0.02 0.06 -0.04 1.46 1.46 1o53A8 LYS 15 HG3 0.00 -0.01 0.02 -0.04 1.46 1.43 1o53A8 LYS 15 HD2 0.00 0.02 -0.01 -0.04 1.69 1.66 1o53A8 LYS 15 HD3 0.00 -0.03 -0.00 -0.04 1.68 1.61 1o53A8 LYS 15 HE2 0.00 0.02 -0.09 -0.04 2.99 2.87 1o53A8 LYS 15 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89