============================================================================= 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 -8.474 -2.272 -5.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A12 GLY 1 HA2 0.01 0.02 0.12 -0.51 4.01 3.66 1o53A12 GLY 1 HA3 0.01 0.03 0.18 -0.51 4.01 3.73 1o53A12 LEU 2 H 0.03 0.09 -0.01 -0.55 8.37 7.94 1o53A12 LEU 2 HA -0.06 0.18 0.55 -0.75 4.35 4.27 1o53A12 LEU 2 HB2 -0.04 0.22 -0.17 -0.04 1.64 1.61 1o53A12 LEU 2 HB3 -0.00 -0.21 0.13 -0.04 1.64 1.52 1o53A12 LEU 2 HG -0.18 0.03 0.03 -0.04 1.64 1.49 1o53A12 LEU 2 HD13 -0.12 0.02 0.01 -0.04 0.93 0.80 1o53A12 LEU 2 HD23 -0.69 -0.05 -0.14 -0.04 0.89 -0.03 1o53A12 PHE 3 H 0.09 0.26 0.16 -0.55 8.34 8.30 1o53A12 PHE 3 HA 0.00 0.09 0.44 -0.75 4.62 4.39 1o53A12 PHE 3 HB2 0.00 0.02 0.18 -0.04 3.15 3.31 1o53A12 PHE 3 HB3 0.00 0.06 -0.00 -0.04 3.06 3.08 1o53A12 PHE 3 HD2 0.00 -0.02 0.05 -0.04 7.28 7.27 1o53A12 PHE 3 HE2 0.00 0.03 0.01 -0.04 7.38 7.38 1o53A12 PHE 3 HZ 0.00 0.03 0.00 -0.04 7.32 7.32 1o53A12 ASP 4 H 0.14 0.11 -0.17 -0.55 8.40 7.94 1o53A12 ASP 4 HA 0.07 0.08 0.30 -0.75 4.63 4.33 1o53A12 ASP 4 HB2 0.04 -0.01 -0.00 -0.04 2.71 2.70 1o53A12 ASP 4 HB3 0.04 0.08 -0.00 -0.04 2.70 2.77 1o53A12 LYS 5 H 0.03 0.28 -0.53 -0.55 8.42 7.65 1o53A12 LYS 5 HA 0.01 0.12 0.56 -0.75 4.32 4.26 1o53A12 LYS 5 HB2 -0.00 -0.05 0.01 -0.04 1.87 1.79 1o53A12 LYS 5 HB3 -0.02 0.10 0.06 -0.04 1.79 1.89 1o53A12 LYS 5 HG2 -0.01 -0.01 -0.08 -0.04 1.46 1.32 1o53A12 LYS 5 HG3 -0.00 0.00 0.04 -0.04 1.46 1.46 1o53A12 LYS 5 HD2 -0.02 0.01 -0.04 -0.04 1.69 1.60 1o53A12 LYS 5 HD3 -0.01 -0.00 -0.03 -0.04 1.68 1.59 1o53A12 LYS 5 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 1o53A12 LYS 5 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.88 1o53A12 LEU 6 H 0.00 0.33 0.06 -0.55 8.37 8.22 1o53A12 LEU 6 HA -0.00 0.11 0.60 -0.75 4.35 4.30 1o53A12 LEU 6 HB2 -0.09 0.02 0.07 -0.04 1.64 1.60 1o53A12 LEU 6 HB3 -0.06 -0.05 0.18 -0.04 1.64 1.67 1o53A12 LEU 6 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 1o53A12 LEU 6 HD13 -0.07 0.00 -0.01 -0.04 0.93 0.81 1o53A12 LEU 6 HD23 0.23 0.01 -0.20 -0.04 0.89 0.89 1o53A12 LYS 7 H 0.10 1.45 0.14 -0.55 8.42 9.56 1o53A12 LYS 7 HA 0.08 0.02 0.46 -0.75 4.32 4.12 1o53A12 LYS 7 HB2 0.13 0.04 -0.13 -0.04 1.87 1.87 1o53A12 LYS 7 HB3 0.06 0.05 -0.09 -0.04 1.79 1.77 1o53A12 LYS 7 HG2 0.03 0.00 -0.03 -0.04 1.46 1.42 1o53A12 LYS 7 HG3 0.05 -0.01 0.06 -0.04 1.46 1.51 1o53A12 LYS 7 HD2 0.17 -0.00 -0.07 -0.04 1.69 1.76 1o53A12 LYS 7 HD3 0.19 -0.07 -0.04 -0.04 1.68 1.72 1o53A12 LYS 7 HE2 0.00 0.02 -0.02 -0.04 2.99 2.95 1o53A12 LYS 7 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.89 1o53A12 SER 8 H 0.04 0.16 -0.87 -0.55 8.46 7.24 1o53A12 SER 8 HA 0.02 0.10 0.52 -0.75 4.49 4.37 1o53A12 SER 8 HB2 0.02 0.19 0.16 -0.04 3.95 4.28 1o53A12 SER 8 HB3 0.01 0.15 0.06 -0.04 3.93 4.12 1o53A12 LEU 9 H 0.02 0.22 -0.36 -0.55 8.37 7.71 1o53A12 LEU 9 HA 0.01 0.13 0.50 -0.75 4.35 4.24 1o53A12 LEU 9 HB2 0.01 0.12 0.19 -0.04 1.64 1.92 1o53A12 LEU 9 HB3 0.01 -0.02 -0.02 -0.04 1.64 1.57 1o53A12 LEU 9 HG 0.01 0.02 -0.03 -0.04 1.64 1.60 1o53A12 LEU 9 HD13 -0.00 -0.01 0.03 -0.04 0.93 0.91 1o53A12 LEU 9 HD23 0.00 -0.00 -0.00 -0.04 0.89 0.85 1o53A12 VAL 10 H 0.03 0.31 -0.09 -0.55 8.24 7.94 1o53A12 VAL 10 HA 0.02 0.13 0.42 -0.75 4.13 3.95 1o53A12 VAL 10 HB 0.03 -0.03 0.04 -0.04 2.12 2.12 1o53A12 VAL 10 HG13 0.04 0.06 0.04 -0.04 0.97 1.07 1o53A12 VAL 10 HG23 0.04 0.01 -0.07 -0.04 0.95 0.89 1o53A12 SER 11 H 0.02 0.24 -0.59 -0.55 8.46 7.58 1o53A12 SER 11 HA 0.01 0.02 0.46 -0.75 4.49 4.23 1o53A12 SER 11 HB2 0.01 -0.07 0.18 -0.04 3.95 4.03 1o53A12 SER 11 HB3 0.02 -0.01 0.11 -0.04 3.93 4.01 1o53A12 ASP 12 H 0.01 0.17 -0.97 -0.55 8.40 7.07 1o53A12 ASP 12 HA 0.01 0.09 0.65 -0.75 4.63 4.62 1o53A12 ASP 12 HB2 0.01 0.23 -0.06 -0.04 2.71 2.84 1o53A12 ASP 12 HB3 0.01 -0.09 0.10 -0.04 2.70 2.67 1o53A12 ASP 13 H 0.01 0.12 -0.05 -0.55 8.40 7.92 1o53A12 ASP 13 HA 0.00 0.01 0.53 -0.75 4.63 4.42 1o53A12 ASP 13 HB2 0.01 0.11 -0.15 -0.04 2.71 2.63 1o53A12 ASP 13 HB3 0.01 -0.03 0.11 -0.04 2.70 2.75 1o53A12 LYS 14 H 0.01 0.05 0.07 -0.55 8.42 8.00 1o53A12 LYS 14 HA 0.01 0.04 0.38 -0.75 4.32 3.99 1o53A12 LYS 14 HB2 0.00 -0.06 0.10 -0.04 1.87 1.87 1o53A12 LYS 14 HB3 0.00 0.01 0.12 -0.04 1.79 1.89 1o53A12 LYS 14 HG2 0.00 0.00 0.00 -0.04 1.46 1.43 1o53A12 LYS 14 HG3 0.00 -0.04 0.06 -0.04 1.46 1.43 1o53A12 LYS 14 HD2 0.00 0.10 -0.46 -0.04 1.69 1.29 1o53A12 LYS 14 HD3 0.00 -0.04 -0.16 -0.04 1.68 1.44 1o53A12 LYS 14 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 1o53A12 LYS 14 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1o53A12 LYS 15 H 0.01 0.04 0.10 -0.55 8.42 8.01 1o53A12 LYS 15 HA 0.01 0.01 0.22 -0.75 4.32 3.80 1o53A12 LYS 15 HB2 0.00 -0.05 -0.08 -0.04 1.87 1.70 1o53A12 LYS 15 HB3 0.00 0.18 -0.15 -0.04 1.79 1.78 1o53A12 LYS 15 HG2 0.00 0.04 0.06 -0.04 1.46 1.52 1o53A12 LYS 15 HG3 0.00 -0.03 0.06 -0.04 1.46 1.45 1o53A12 LYS 15 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1o53A12 LYS 15 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1o53A12 LYS 15 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 1o53A12 LYS 15 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98