============================================================================= 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 -8.323 -2.436 -5.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o53A4 GLY 1 HA2 0.02 -0.02 0.13 -0.51 4.01 3.64 1o53A4 GLY 1 HA3 0.01 0.03 0.21 -0.51 4.01 3.75 1o53A4 LEU 2 H 0.05 0.11 0.01 -0.55 8.37 8.01 1o53A4 LEU 2 HA 0.08 0.25 0.81 -0.75 4.35 4.73 1o53A4 LEU 2 HB2 0.26 -0.07 0.17 -0.04 1.64 1.96 1o53A4 LEU 2 HB3 0.09 0.14 0.03 -0.04 1.64 1.86 1o53A4 LEU 2 HG 0.02 0.13 -0.15 -0.04 1.64 1.59 1o53A4 LEU 2 HD13 -0.04 0.01 0.13 -0.04 0.93 0.99 1o53A4 LEU 2 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1o53A4 PHE 3 H 0.47 0.26 0.16 -0.55 8.34 8.67 1o53A4 PHE 3 HA 0.00 0.07 0.42 -0.75 4.62 4.35 1o53A4 PHE 3 HB2 0.00 0.01 0.13 -0.04 3.15 3.25 1o53A4 PHE 3 HB3 0.00 0.06 -0.01 -0.04 3.06 3.07 1o53A4 PHE 3 HD2 0.00 -0.04 0.08 -0.04 7.28 7.28 1o53A4 PHE 3 HE2 0.00 0.04 0.02 -0.04 7.38 7.40 1o53A4 PHE 3 HZ 0.00 0.04 0.01 -0.04 7.32 7.33 1o53A4 ASP 4 H 0.15 0.05 -0.51 -0.55 8.40 7.54 1o53A4 ASP 4 HA 0.07 0.04 0.34 -0.75 4.63 4.32 1o53A4 ASP 4 HB2 0.05 0.07 -0.03 -0.04 2.71 2.76 1o53A4 ASP 4 HB3 0.04 0.05 0.04 -0.04 2.70 2.78 1o53A4 LYS 5 H 0.06 1.17 -0.19 -0.55 8.42 8.91 1o53A4 LYS 5 HA 0.01 0.11 0.62 -0.75 4.32 4.30 1o53A4 LYS 5 HB2 0.02 0.01 0.04 -0.04 1.87 1.90 1o53A4 LYS 5 HB3 0.02 -0.00 -0.03 -0.04 1.79 1.74 1o53A4 LYS 5 HG2 -0.00 -0.03 -0.04 -0.04 1.46 1.35 1o53A4 LYS 5 HG3 0.00 0.00 0.09 -0.04 1.46 1.52 1o53A4 LYS 5 HD2 0.01 0.01 -0.00 -0.04 1.69 1.67 1o53A4 LYS 5 HD3 0.01 0.01 -0.02 -0.04 1.68 1.65 1o53A4 LYS 5 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1o53A4 LYS 5 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1o53A4 LEU 6 H 0.01 0.29 -0.11 -0.55 8.37 8.01 1o53A4 LEU 6 HA -0.07 0.11 0.64 -0.75 4.35 4.26 1o53A4 LEU 6 HB2 -0.14 -0.06 0.06 -0.04 1.64 1.45 1o53A4 LEU 6 HB3 -0.35 -0.01 0.16 -0.04 1.64 1.40 1o53A4 LEU 6 HG -0.15 0.01 0.09 -0.04 1.64 1.55 1o53A4 LEU 6 HD13 -0.31 -0.00 0.00 -0.04 0.93 0.58 1o53A4 LEU 6 HD23 -0.34 -0.01 -0.11 -0.04 0.89 0.39 1o53A4 LYS 7 H -0.02 1.09 0.13 -0.55 8.42 9.06 1o53A4 LYS 7 HA -0.05 0.05 0.40 -0.75 4.32 3.97 1o53A4 LYS 7 HB2 0.02 0.09 -0.05 -0.04 1.87 1.90 1o53A4 LYS 7 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 1o53A4 LYS 7 HG2 0.06 0.04 -0.21 -0.04 1.46 1.31 1o53A4 LYS 7 HG3 0.10 -0.01 -0.12 -0.04 1.46 1.40 1o53A4 LYS 7 HD2 -0.11 -0.01 -0.11 -0.04 1.69 1.42 1o53A4 LYS 7 HD3 0.10 -0.04 -0.05 -0.04 1.68 1.66 1o53A4 LYS 7 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 1o53A4 LYS 7 HE3 0.05 0.01 -0.03 -0.04 2.99 2.99 1o53A4 SER 8 H -0.01 0.16 -0.72 -0.55 8.46 7.34 1o53A4 SER 8 HA -0.01 0.12 0.50 -0.75 4.49 4.35 1o53A4 SER 8 HB2 0.00 0.10 0.11 -0.04 3.95 4.13 1o53A4 SER 8 HB3 -0.00 0.11 0.06 -0.04 3.93 4.06 1o53A4 LEU 9 H -0.03 0.22 -0.28 -0.55 8.37 7.73 1o53A4 LEU 9 HA -0.02 0.10 0.54 -0.75 4.35 4.22 1o53A4 LEU 9 HB2 -0.04 0.09 0.22 -0.04 1.64 1.86 1o53A4 LEU 9 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 1o53A4 LEU 9 HG -0.02 0.01 0.02 -0.04 1.64 1.61 1o53A4 LEU 9 HD13 -0.02 0.02 0.04 -0.04 0.93 0.93 1o53A4 LEU 9 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.86 1o53A4 VAL 10 H -0.04 0.42 -0.11 -0.55 8.24 7.96 1o53A4 VAL 10 HA -0.03 0.06 0.50 -0.75 4.13 3.90 1o53A4 VAL 10 HB -0.07 0.02 0.09 -0.04 2.12 2.12 1o53A4 VAL 10 HG13 -0.04 0.02 -0.10 -0.04 0.97 0.80 1o53A4 VAL 10 HG23 -0.04 -0.00 0.02 -0.04 0.95 0.89 1o53A4 SER 11 H -0.02 0.13 -0.66 -0.55 8.46 7.37 1o53A4 SER 11 HA -0.01 0.02 0.29 -0.75 4.49 4.04 1o53A4 SER 11 HB2 -0.01 0.12 0.17 -0.04 3.95 4.19 1o53A4 SER 11 HB3 -0.01 0.15 0.03 -0.04 3.93 4.07 1o53A4 ASP 12 H -0.01 0.02 -1.36 -0.55 8.40 6.49 1o53A4 ASP 12 HA -0.01 0.13 0.63 -0.75 4.63 4.62 1o53A4 ASP 12 HB2 -0.01 0.17 0.19 -0.04 2.71 3.02 1o53A4 ASP 12 HB3 -0.01 -0.15 0.08 -0.04 2.70 2.58 1o53A4 ASP 13 H -0.01 0.10 0.11 -0.55 8.40 8.05 1o53A4 ASP 13 HA -0.01 -0.08 0.35 -0.75 4.63 4.14 1o53A4 ASP 13 HB2 -0.01 0.23 -0.04 -0.04 2.71 2.85 1o53A4 ASP 13 HB3 -0.01 -0.08 0.19 -0.04 2.70 2.76 1o53A4 LYS 14 H -0.01 -0.09 -0.32 -0.55 8.42 7.45 1o53A4 LYS 14 HA -0.00 -0.10 0.30 -0.75 4.32 3.76 1o53A4 LYS 14 HB2 -0.01 -0.07 -0.11 -0.04 1.87 1.64 1o53A4 LYS 14 HB3 -0.01 0.26 -0.03 -0.04 1.79 1.97 1o53A4 LYS 14 HG2 -0.00 0.02 -0.11 -0.04 1.46 1.33 1o53A4 LYS 14 HG3 -0.00 -0.11 0.08 -0.04 1.46 1.39 1o53A4 LYS 14 HD2 -0.00 -0.02 -0.01 -0.04 1.69 1.61 1o53A4 LYS 14 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1o53A4 LYS 14 HE2 -0.00 0.01 -0.06 -0.04 2.99 2.90 1o53A4 LYS 14 HE3 -0.00 0.04 -0.05 -0.04 2.99 2.94 1o53A4 LYS 15 H -0.00 0.00 0.03 -0.55 8.42 7.89 1o53A4 LYS 15 HA -0.00 0.20 0.39 -0.75 4.32 4.16 1o53A4 LYS 15 HB2 -0.00 -0.03 0.06 -0.04 1.87 1.86 1o53A4 LYS 15 HB3 -0.00 0.32 -0.24 -0.04 1.79 1.83 1o53A4 LYS 15 HG2 -0.00 -0.04 0.02 -0.04 1.46 1.40 1o53A4 LYS 15 HG3 -0.00 0.04 -0.03 -0.04 1.46 1.42 1o53A4 LYS 15 HD2 -0.00 0.06 -0.40 -0.04 1.69 1.30 1o53A4 LYS 15 HD3 -0.00 -0.07 0.02 -0.04 1.68 1.58 1o53A4 LYS 15 HE2 -0.00 0.09 -0.05 -0.04 2.99 2.98 1o53A4 LYS 15 HE3 -0.00 -0.06 -0.04 -0.04 2.99 2.85