============================================================================= 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 -8.093 -2.604 -5.541 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A15 GLY 1 HA2 0.02 -0.12 0.23 -0.51 4.01 3.63 1o53A15 GLY 1 HA3 0.01 -0.01 0.13 -0.51 4.01 3.64 1o53A15 LEU 2 H 0.03 0.07 0.10 -0.55 8.37 8.02 1o53A15 LEU 2 HA -0.06 0.30 0.78 -0.75 4.35 4.62 1o53A15 LEU 2 HB2 -0.03 0.11 0.09 -0.04 1.64 1.77 1o53A15 LEU 2 HB3 0.00 -0.19 0.27 -0.04 1.64 1.68 1o53A15 LEU 2 HG -0.18 0.06 0.00 -0.04 1.64 1.48 1o53A15 LEU 2 HD13 -0.10 0.02 0.02 -0.04 0.93 0.82 1o53A15 LEU 2 HD23 -0.61 -0.04 -0.14 -0.04 0.89 0.06 1o53A15 PHE 3 H 0.11 0.20 0.17 -0.55 8.34 8.27 1o53A15 PHE 3 HA 0.00 0.12 0.43 -0.75 4.62 4.41 1o53A15 PHE 3 HB2 0.00 -0.01 0.17 -0.04 3.15 3.27 1o53A15 PHE 3 HB3 0.00 0.07 -0.01 -0.04 3.06 3.08 1o53A15 PHE 3 HD2 0.00 -0.03 0.06 -0.04 7.28 7.27 1o53A15 PHE 3 HE2 0.00 0.03 0.00 -0.04 7.38 7.38 1o53A15 PHE 3 HZ 0.00 0.03 0.00 -0.04 7.32 7.31 1o53A15 ASP 4 H 0.11 0.01 -0.40 -0.55 8.40 7.58 1o53A15 ASP 4 HA 0.07 0.11 0.34 -0.75 4.63 4.40 1o53A15 ASP 4 HB2 0.05 -0.02 0.04 -0.04 2.71 2.75 1o53A15 ASP 4 HB3 0.04 0.01 -0.09 -0.04 2.70 2.61 1o53A15 LYS 5 H 0.02 0.24 -0.53 -0.55 8.42 7.60 1o53A15 LYS 5 HA 0.01 0.12 0.53 -0.75 4.32 4.22 1o53A15 LYS 5 HB2 -0.00 0.15 0.06 -0.04 1.87 2.04 1o53A15 LYS 5 HB3 -0.02 0.04 0.01 -0.04 1.79 1.78 1o53A15 LYS 5 HG2 -0.01 0.01 0.03 -0.04 1.46 1.45 1o53A15 LYS 5 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.48 1o53A15 LYS 5 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1o53A15 LYS 5 HD3 0.01 -0.05 -0.04 -0.04 1.68 1.55 1o53A15 LYS 5 HE2 -0.00 0.15 0.05 -0.04 2.99 3.14 1o53A15 LYS 5 HE3 -0.00 -0.03 0.02 -0.04 2.99 2.93 1o53A15 LEU 6 H 0.02 0.22 -0.30 -0.55 8.37 7.76 1o53A15 LEU 6 HA -0.01 0.09 0.55 -0.75 4.35 4.24 1o53A15 LEU 6 HB2 -0.16 0.05 0.06 -0.04 1.64 1.55 1o53A15 LEU 6 HB3 0.12 0.03 0.13 -0.04 1.64 1.88 1o53A15 LEU 6 HG -0.04 0.01 0.07 -0.04 1.64 1.65 1o53A15 LEU 6 HD13 -0.32 -0.00 -0.02 -0.04 0.93 0.54 1o53A15 LEU 6 HD23 0.14 -0.01 -0.10 -0.04 0.89 0.87 1o53A15 LYS 7 H 0.12 1.03 0.05 -0.55 8.42 9.07 1o53A15 LYS 7 HA 0.08 -0.01 0.38 -0.75 4.32 4.03 1o53A15 LYS 7 HB2 0.09 0.13 0.13 -0.04 1.87 2.18 1o53A15 LYS 7 HB3 0.05 0.02 -0.03 -0.04 1.79 1.79 1o53A15 LYS 7 HG2 0.03 -0.02 -0.00 -0.04 1.46 1.42 1o53A15 LYS 7 HG3 0.04 -0.01 0.06 -0.04 1.46 1.51 1o53A15 LYS 7 HD2 0.24 -0.05 -0.03 -0.04 1.69 1.81 1o53A15 LYS 7 HD3 0.16 -0.07 -0.05 -0.04 1.68 1.68 1o53A15 LYS 7 HE2 -0.08 0.00 -0.01 -0.04 2.99 2.86 1o53A15 LYS 7 HE3 0.01 0.02 -0.02 -0.04 2.99 2.95 1o53A15 SER 8 H 0.04 0.12 -0.91 -0.55 8.46 7.16 1o53A15 SER 8 HA 0.02 0.11 0.50 -0.75 4.49 4.37 1o53A15 SER 8 HB2 0.01 0.18 0.08 -0.04 3.95 4.19 1o53A15 SER 8 HB3 0.01 -0.01 0.02 -0.04 3.93 3.90 1o53A15 LEU 9 H 0.02 0.24 -0.15 -0.55 8.37 7.94 1o53A15 LEU 9 HA 0.01 0.08 0.37 -0.75 4.35 4.05 1o53A15 LEU 9 HB2 0.01 0.08 0.21 -0.04 1.64 1.90 1o53A15 LEU 9 HB3 0.01 -0.03 -0.03 -0.04 1.64 1.55 1o53A15 LEU 9 HG 0.00 -0.00 0.03 -0.04 1.64 1.63 1o53A15 LEU 9 HD13 -0.00 -0.06 0.11 -0.04 0.93 0.94 1o53A15 LEU 9 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.84 1o53A15 VAL 10 H 0.03 0.39 -0.10 -0.55 8.24 8.01 1o53A15 VAL 10 HA 0.02 0.03 0.38 -0.75 4.13 3.81 1o53A15 VAL 10 HB 0.04 -0.01 0.08 -0.04 2.12 2.19 1o53A15 VAL 10 HG13 0.04 -0.01 -0.07 -0.04 0.97 0.89 1o53A15 VAL 10 HG23 0.03 -0.02 0.02 -0.04 0.95 0.94 1o53A15 SER 11 H 0.02 0.21 -0.69 -0.55 8.46 7.45 1o53A15 SER 11 HA 0.01 0.03 0.68 -0.75 4.49 4.46 1o53A15 SER 11 HB2 0.01 -0.11 0.13 -0.04 3.95 3.95 1o53A15 SER 11 HB3 0.02 0.01 0.17 -0.04 3.93 4.09 1o53A15 ASP 12 H 0.01 0.16 0.04 -0.55 8.40 8.06 1o53A15 ASP 12 HA 0.01 0.04 0.37 -0.75 4.63 4.29 1o53A15 ASP 12 HB2 0.01 0.28 -0.15 -0.04 2.71 2.81 1o53A15 ASP 12 HB3 0.01 0.07 -0.07 -0.04 2.70 2.67 1o53A15 ASP 13 H 0.01 -0.07 0.23 -0.55 8.40 8.01 1o53A15 ASP 13 HA 0.00 0.13 0.62 -0.75 4.63 4.63 1o53A15 ASP 13 HB2 0.01 0.01 0.04 -0.04 2.71 2.72 1o53A15 ASP 13 HB3 0.00 -0.04 0.07 -0.04 2.70 2.70 1o53A15 LYS 14 H 0.01 0.14 0.31 -0.55 8.42 8.32 1o53A15 LYS 14 HA 0.00 0.16 0.76 -0.75 4.32 4.48 1o53A15 LYS 14 HB2 0.00 -0.02 0.05 -0.04 1.87 1.87 1o53A15 LYS 14 HB3 0.00 0.08 -0.12 -0.04 1.79 1.71 1o53A15 LYS 14 HG2 0.01 -0.00 0.13 -0.04 1.46 1.56 1o53A15 LYS 14 HG3 0.01 -0.00 -0.09 -0.04 1.46 1.33 1o53A15 LYS 14 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.61 1o53A15 LYS 14 HD3 0.01 0.01 -0.04 -0.04 1.68 1.62 1o53A15 LYS 14 HE2 0.01 0.06 0.03 -0.04 2.99 3.05 1o53A15 LYS 14 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.92 1o53A15 LYS 15 H 0.00 0.16 0.05 -0.55 8.42 8.09 1o53A15 LYS 15 HA 0.00 0.05 0.20 -0.75 4.32 3.81 1o53A15 LYS 15 HB2 0.00 -0.04 -0.19 -0.04 1.87 1.59 1o53A15 LYS 15 HB3 0.00 0.24 0.13 -0.04 1.79 2.12 1o53A15 LYS 15 HG2 0.00 0.01 0.06 -0.04 1.46 1.49 1o53A15 LYS 15 HG3 -0.00 -0.02 0.03 -0.04 1.46 1.42 1o53A15 LYS 15 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 1o53A15 LYS 15 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 1o53A15 LYS 15 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.90 1o53A15 LYS 15 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93