============================================================================= 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 -8.309 -2.230 -5.744 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A18 GLY 1 HA2 0.01 0.03 0.13 -0.51 4.01 3.67 1o53A18 GLY 1 HA3 0.02 -0.15 0.19 -0.51 4.01 3.56 1o53A18 LEU 2 H 0.03 0.03 0.06 -0.55 8.37 7.95 1o53A18 LEU 2 HA -0.06 0.32 0.86 -0.75 4.35 4.72 1o53A18 LEU 2 HB2 -0.04 0.09 0.05 -0.04 1.64 1.70 1o53A18 LEU 2 HB3 -0.01 -0.20 0.26 -0.04 1.64 1.64 1o53A18 LEU 2 HG -0.18 0.07 -0.00 -0.04 1.64 1.49 1o53A18 LEU 2 HD13 -0.12 0.02 0.01 -0.04 0.93 0.80 1o53A18 LEU 2 HD23 -0.66 -0.04 -0.14 -0.04 0.89 0.01 1o53A18 PHE 3 H 0.09 0.19 0.17 -0.55 8.34 8.24 1o53A18 PHE 3 HA 0.00 0.12 0.44 -0.75 4.62 4.43 1o53A18 PHE 3 HB2 0.00 -0.01 0.20 -0.04 3.15 3.30 1o53A18 PHE 3 HB3 0.00 0.07 0.00 -0.04 3.06 3.09 1o53A18 PHE 3 HD2 0.00 -0.03 0.06 -0.04 7.28 7.26 1o53A18 PHE 3 HE2 0.00 0.04 0.01 -0.04 7.38 7.38 1o53A18 PHE 3 HZ 0.00 0.04 0.01 -0.04 7.32 7.32 1o53A18 ASP 4 H 0.14 0.08 -0.18 -0.55 8.40 7.90 1o53A18 ASP 4 HA 0.07 0.06 0.30 -0.75 4.63 4.31 1o53A18 ASP 4 HB2 0.05 -0.02 0.07 -0.04 2.71 2.77 1o53A18 ASP 4 HB3 0.04 0.07 -0.09 -0.04 2.70 2.68 1o53A18 LYS 5 H 0.03 0.27 -0.77 -0.55 8.42 7.39 1o53A18 LYS 5 HA 0.02 0.10 0.55 -0.75 4.32 4.23 1o53A18 LYS 5 HB2 -0.01 0.20 0.02 -0.04 1.87 2.04 1o53A18 LYS 5 HB3 -0.01 -0.05 -0.01 -0.04 1.79 1.68 1o53A18 LYS 5 HG2 0.01 -0.06 -0.11 -0.04 1.46 1.27 1o53A18 LYS 5 HG3 -0.00 0.11 0.01 -0.04 1.46 1.53 1o53A18 LYS 5 HD2 0.00 -0.04 0.08 -0.04 1.69 1.69 1o53A18 LYS 5 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 1o53A18 LYS 5 HE2 -0.01 0.02 0.01 -0.04 2.99 2.97 1o53A18 LYS 5 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1o53A18 LEU 6 H 0.04 0.29 -0.07 -0.55 8.37 8.08 1o53A18 LEU 6 HA 0.00 0.10 0.64 -0.75 4.35 4.34 1o53A18 LEU 6 HB2 -0.13 0.02 0.07 -0.04 1.64 1.55 1o53A18 LEU 6 HB3 0.15 -0.05 0.18 -0.04 1.64 1.89 1o53A18 LEU 6 HG -0.02 0.02 0.07 -0.04 1.64 1.67 1o53A18 LEU 6 HD13 -0.26 -0.01 -0.02 -0.04 0.93 0.60 1o53A18 LEU 6 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.86 1o53A18 LYS 7 H 0.13 1.16 0.16 -0.55 8.42 9.32 1o53A18 LYS 7 HA 0.08 0.03 0.39 -0.75 4.32 4.07 1o53A18 LYS 7 HB2 0.06 0.09 -0.06 -0.04 1.87 1.92 1o53A18 LYS 7 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 1o53A18 LYS 7 HG2 0.23 0.09 -0.11 -0.04 1.46 1.63 1o53A18 LYS 7 HG3 0.08 -0.04 -0.15 -0.04 1.46 1.30 1o53A18 LYS 7 HD2 0.09 0.03 -0.03 -0.04 1.69 1.74 1o53A18 LYS 7 HD3 0.08 -0.05 -0.04 -0.04 1.68 1.64 1o53A18 LYS 7 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.95 1o53A18 LYS 7 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 1o53A18 SER 8 H 0.04 0.18 -0.71 -0.55 8.46 7.43 1o53A18 SER 8 HA 0.02 0.10 0.51 -0.75 4.49 4.37 1o53A18 SER 8 HB2 0.02 0.17 0.12 -0.04 3.95 4.22 1o53A18 SER 8 HB3 0.02 0.10 0.02 -0.04 3.93 4.02 1o53A18 LEU 9 H 0.02 0.21 -0.33 -0.55 8.37 7.73 1o53A18 LEU 9 HA 0.01 0.10 0.46 -0.75 4.35 4.17 1o53A18 LEU 9 HB2 0.01 0.07 0.22 -0.04 1.64 1.90 1o53A18 LEU 9 HB3 0.01 -0.05 0.01 -0.04 1.64 1.57 1o53A18 LEU 9 HG 0.01 0.05 0.06 -0.04 1.64 1.71 1o53A18 LEU 9 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 1o53A18 LEU 9 HD23 0.00 -0.01 0.02 -0.04 0.89 0.85 1o53A18 VAL 10 H 0.03 0.43 -0.14 -0.55 8.24 8.01 1o53A18 VAL 10 HA 0.02 0.09 0.55 -0.75 4.13 4.03 1o53A18 VAL 10 HB 0.04 0.03 0.08 -0.04 2.12 2.23 1o53A18 VAL 10 HG13 0.04 0.00 -0.07 -0.04 0.97 0.90 1o53A18 VAL 10 HG23 0.02 -0.02 0.07 -0.04 0.95 0.98 1o53A18 SER 11 H 0.02 0.18 -0.64 -0.55 8.46 7.48 1o53A18 SER 11 HA 0.01 -0.01 0.39 -0.75 4.49 4.13 1o53A18 SER 11 HB2 0.02 0.09 0.21 -0.04 3.95 4.22 1o53A18 SER 11 HB3 0.01 -0.08 0.21 -0.04 3.93 4.04 1o53A18 ASP 12 H 0.01 0.35 -0.68 -0.55 8.40 7.53 1o53A18 ASP 12 HA 0.01 0.06 0.45 -0.75 4.63 4.39 1o53A18 ASP 12 HB2 0.01 0.12 -0.29 -0.04 2.71 2.50 1o53A18 ASP 12 HB3 0.01 0.08 -0.14 -0.04 2.70 2.61 1o53A18 ASP 13 H 0.01 0.18 0.14 -0.55 8.40 8.18 1o53A18 ASP 13 HA 0.01 0.09 0.52 -0.75 4.63 4.49 1o53A18 ASP 13 HB2 0.01 0.01 0.21 -0.04 2.71 2.90 1o53A18 ASP 13 HB3 0.01 -0.01 0.31 -0.04 2.70 2.97 1o53A18 LYS 14 H 0.01 0.22 0.14 -0.55 8.42 8.23 1o53A18 LYS 14 HA 0.00 0.02 0.35 -0.75 4.32 3.94 1o53A18 LYS 14 HB2 0.00 -0.00 -0.45 -0.04 1.87 1.38 1o53A18 LYS 14 HB3 0.00 -0.03 -0.10 -0.04 1.79 1.62 1o53A18 LYS 14 HG2 0.00 -0.14 0.10 -0.04 1.46 1.38 1o53A18 LYS 14 HG3 0.00 0.28 0.26 -0.04 1.46 1.96 1o53A18 LYS 14 HD2 0.00 0.03 -0.01 -0.04 1.69 1.68 1o53A18 LYS 14 HD3 0.00 -0.06 -0.01 -0.04 1.68 1.57 1o53A18 LYS 14 HE2 0.00 -0.06 0.02 -0.04 2.99 2.91 1o53A18 LYS 14 HE3 0.00 0.07 0.04 -0.04 2.99 3.06 1o53A18 LYS 15 H 0.00 0.14 0.02 -0.55 8.42 8.03 1o53A18 LYS 15 HA 0.00 0.12 0.27 -0.75 4.32 3.96 1o53A18 LYS 15 HB2 0.00 0.02 0.07 -0.04 1.87 1.91 1o53A18 LYS 15 HB3 0.00 0.02 0.08 -0.04 1.79 1.85 1o53A18 LYS 15 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1o53A18 LYS 15 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 1o53A18 LYS 15 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1o53A18 LYS 15 HD3 0.00 0.00 0.02 -0.04 1.68 1.66 1o53A18 LYS 15 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1o53A18 LYS 15 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95