============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 4 1.000 -9.425 2.739 3.339 -99.200 -91.000 PHE 5 1.000 -4.486 -1.752 4.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpkA13 LYS 1 HA 0.09 -0.02 0.16 -0.75 4.32 3.80 1dpkA13 LYS 1 HB2 -0.36 0.04 -0.01 -0.04 1.87 1.49 1dpkA13 LYS 1 HB3 0.12 -0.24 0.04 -0.04 1.79 1.68 1dpkA13 LYS 1 HG2 -0.03 -0.00 0.04 -0.04 1.46 1.43 1dpkA13 LYS 1 HG3 -0.09 0.05 0.04 -0.04 1.46 1.42 1dpkA13 LYS 1 HD2 -0.37 0.02 0.00 -0.04 1.69 1.31 1dpkA13 LYS 1 HD3 -0.23 -0.04 -0.01 -0.04 1.68 1.36 1dpkA13 LYS 1 HE2 -0.07 0.00 0.00 -0.04 2.99 2.89 1dpkA13 LYS 1 HE3 -0.09 0.02 0.01 -0.04 2.99 2.88 1dpkA13 VAL 2 H 0.27 0.02 0.11 -0.55 8.24 8.09 1dpkA13 VAL 2 HA 0.36 0.12 0.51 -0.75 4.13 4.36 1dpkA13 VAL 2 HB 0.16 0.18 -0.25 -0.04 2.12 2.16 1dpkA13 VAL 2 HG13 0.12 -0.01 -0.08 -0.04 0.97 0.96 1dpkA13 VAL 2 HG23 0.22 -0.01 0.14 -0.04 0.95 1.26 1dpkA13 GLY 3 H 0.42 0.10 0.10 -0.55 8.43 8.51 1dpkA13 GLY 3 HA2 -0.06 0.22 0.85 -0.51 4.01 4.51 1dpkA13 GLY 3 HA3 0.07 0.10 0.37 -0.51 4.01 4.04 1dpkA13 PHE 4 H 0.15 0.14 -0.11 -0.55 8.34 7.97 1dpkA13 PHE 4 HA -0.01 0.24 0.80 -0.75 4.62 4.90 1dpkA13 PHE 4 HB2 0.03 0.06 0.17 -0.04 3.15 3.37 1dpkA13 PHE 4 HB3 0.03 0.02 -0.10 -0.04 3.06 2.97 1dpkA13 PHE 4 HD2 0.08 -0.20 -0.02 -0.04 7.28 7.10 1dpkA13 PHE 4 HE2 0.07 0.16 -0.24 -0.04 7.38 7.33 1dpkA13 PHE 4 HZ 0.04 0.07 -0.06 -0.04 7.32 7.32 1dpkA13 PHE 5 H -0.41 -0.04 -0.06 -0.55 8.34 7.28 1dpkA13 PHE 5 HA -0.25 0.22 0.86 -0.75 4.62 4.69 1dpkA13 PHE 5 HB2 -0.31 0.08 0.06 -0.04 3.15 2.93 1dpkA13 PHE 5 HB3 -0.83 0.02 -0.17 -0.04 3.06 2.04 1dpkA13 PHE 5 HD2 -0.23 -0.09 -0.23 -0.04 7.28 6.69 1dpkA13 PHE 5 HE2 -0.06 0.08 0.02 -0.04 7.38 7.37 1dpkA13 PHE 5 HZ -0.05 0.05 0.03 -0.04 7.32 7.30 1dpkA13 LYS 6 H -1.49 -0.05 0.06 -0.55 8.42 6.39 1dpkA13 LYS 6 HA -0.53 0.15 0.50 -0.75 4.32 3.68 1dpkA13 LYS 6 HB2 -1.68 0.02 0.13 -0.04 1.87 0.30 1dpkA13 LYS 6 HB3 -0.76 -0.02 0.09 -0.04 1.79 1.05 1dpkA13 LYS 6 HG2 -0.25 0.02 0.16 -0.04 1.46 1.35 1dpkA13 LYS 6 HG3 -0.25 0.06 0.16 -0.04 1.46 1.40 1dpkA13 LYS 6 HD2 -0.20 -0.00 0.07 -0.04 1.69 1.52 1dpkA13 LYS 6 HD3 -0.10 0.05 0.06 -0.04 1.68 1.65 1dpkA13 LYS 6 HE2 -0.06 -0.05 0.06 -0.04 2.99 2.89 1dpkA13 LYS 6 HE3 0.07 -0.00 0.06 -0.04 2.99 3.07 1dpkA13 ARG 7 H -0.24 -0.17 -1.25 -0.55 8.46 6.25 1dpkA13 ARG 7 HA -0.10 0.28 0.81 -0.75 4.34 4.57 1dpkA13 ARG 7 HB2 -0.05 -0.14 -0.04 -0.04 1.90 1.63 1dpkA13 ARG 7 HB3 -0.05 0.08 -0.05 -0.04 1.80 1.74 1dpkA13 ARG 7 HG2 -0.22 -0.39 -0.61 -0.04 1.67 0.41 1dpkA13 ARG 7 HG3 -0.06 0.26 -0.12 -0.04 1.67 1.71 1dpkA13 ARG 7 HD2 -0.12 0.24 -0.13 -0.04 3.22 3.17 1dpkA13 ARG 7 HD3 -0.11 -0.02 -0.12 -0.04 3.22 2.93 1dpkA13 ASN 8 H -0.04 0.00 -0.10 -0.55 8.53 7.84 1dpkA13 ASN 8 HA -0.00 0.13 0.49 -0.75 4.76 4.62 1dpkA13 ASN 8 HB2 0.03 0.04 -0.02 -0.04 2.88 2.88 1dpkA13 ASN 8 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 1dpkA13 ASN 8 HD21 0.08 -0.03 0.00 -0.04 7.03 7.04 1dpkA13 ASN 8 HD22 0.08 0.91 -0.07 -0.04 7.74 8.62 1dpkA13 ARG 9 H -0.02 0.04 -0.07 -0.55 8.46 7.87 1dpkA13 ARG 9 HA 0.01 0.02 0.54 -0.75 4.34 4.16 1dpkA13 ARG 9 HB2 0.04 0.14 0.26 -0.04 1.90 2.30 1dpkA13 ARG 9 HB3 0.04 -0.09 0.02 -0.04 1.80 1.73 1dpkA13 ARG 9 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 1dpkA13 ARG 9 HG3 0.02 -0.01 0.05 -0.04 1.67 1.69 1dpkA13 ARG 9 HD2 0.03 0.01 0.01 -0.04 3.22 3.23 1dpkA13 ARG 9 HD3 0.03 -0.07 -0.09 -0.04 3.22 3.05 1dpkA13 PRO 10 HA 0.00 -0.06 0.30 -0.51 4.44 4.17 1dpkA13 PRO 10 HB2 -0.03 0.09 -0.13 -0.04 2.28 2.17 1dpkA13 PRO 10 HB3 -0.02 0.04 -0.10 -0.04 2.02 1.89 1dpkA13 PRO 10 HG2 -0.09 0.13 -0.58 -0.04 2.03 1.45 1dpkA13 PRO 10 HG3 -0.10 -0.06 -0.09 -0.04 2.03 1.74 1dpkA13 PRO 10 HD2 -0.05 -0.26 -0.27 -0.04 3.68 3.05 1dpkA13 PRO 10 HD3 -0.00 0.11 0.22 -0.04 3.65 3.93 1dpkA13 PRO 11 HA -0.01 -0.00 0.28 -0.51 4.44 4.20 1dpkA13 PRO 11 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.27 1dpkA13 PRO 11 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 1dpkA13 PRO 11 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.04 1dpkA13 PRO 11 HG3 -0.02 0.00 0.09 -0.04 2.03 2.06 1dpkA13 PRO 11 HD2 -0.02 -0.18 -0.97 -0.04 3.68 2.46 1dpkA13 PRO 11 HD3 -0.03 0.05 -0.10 -0.04 3.65 3.53 1dpkA13 LEU 12 H -0.00 0.16 -0.10 -0.55 8.37 7.89 1dpkA13 LEU 12 HA 0.00 -0.08 0.33 -0.75 4.35 3.84 1dpkA13 LEU 12 HB2 0.01 0.05 0.24 -0.04 1.64 1.89 1dpkA13 LEU 12 HB3 0.01 -0.10 0.31 -0.04 1.64 1.82 1dpkA13 LEU 12 HG 0.01 -0.03 0.04 -0.04 1.64 1.62 1dpkA13 LEU 12 HD13 0.01 -0.02 0.04 -0.04 0.93 0.91 1dpkA13 LEU 12 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.76 1dpkA13 GLU 13 H 0.01 0.06 0.11 -0.55 8.60 8.23 1dpkA13 GLU 13 HA 0.00 0.11 0.73 -0.75 4.29 4.38 1dpkA13 GLU 13 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 1dpkA13 GLU 13 HB3 0.01 -0.06 0.04 -0.04 1.99 1.94 1dpkA13 GLU 13 HG2 0.01 0.07 -0.03 -0.04 2.34 2.35 1dpkA13 GLU 13 HG3 0.01 0.00 -0.55 -0.04 2.34 1.76 1dpkA13 GLU 14 H 0.00 0.06 0.06 -0.55 8.60 8.18 1dpkA13 GLU 14 HA 0.00 0.26 0.51 -0.75 4.29 4.31 1dpkA13 GLU 14 HB2 0.00 -0.07 0.20 -0.04 2.09 2.18 1dpkA13 GLU 14 HB3 0.00 -0.02 0.17 -0.04 1.99 2.11 1dpkA13 GLU 14 HG2 0.00 0.13 -0.00 -0.04 2.34 2.43 1dpkA13 GLU 14 HG3 0.00 -0.08 0.05 -0.04 2.34 2.27 1dpkA13 ASP 15 H 0.01 0.58 -0.20 -0.55 8.40 8.24 1dpkA13 ASP 15 HA 0.01 0.10 0.59 -0.75 4.63 4.58 1dpkA13 ASP 15 HB2 0.02 0.10 -0.13 -0.04 2.71 2.66 1dpkA13 ASP 15 HB3 0.06 -0.17 0.06 -0.04 2.70 2.60 1dpkA13 ASP 16 H 0.06 0.04 -0.00 -0.55 8.40 7.95 1dpkA13 ASP 16 HA 0.11 0.02 0.34 -0.75 4.63 4.33 1dpkA13 ASP 16 HB2 0.28 -0.07 0.03 -0.04 2.71 2.92 1dpkA13 ASP 16 HB3 0.03 0.03 0.03 -0.04 2.70 2.75 1dpkA13 GLU 17 H 0.06 0.04 0.10 -0.55 8.60 8.25 1dpkA13 GLU 17 HA 0.02 0.06 0.38 -0.75 4.29 3.99 1dpkA13 GLU 17 HB2 0.03 -0.02 0.12 -0.04 2.09 2.18 1dpkA13 GLU 17 HB3 0.01 -0.02 -0.11 -0.04 1.99 1.83 1dpkA13 GLU 17 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 1dpkA13 GLU 17 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 1dpkA13 GLU 18 H 0.01 0.11 0.11 -0.55 8.60 8.28 1dpkA13 GLU 18 HA -0.01 0.12 0.31 -0.75 4.29 3.96 1dpkA13 GLU 18 HB2 -0.00 -0.14 0.16 -0.04 2.09 2.07 1dpkA13 GLU 18 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1dpkA13 GLU 18 HG2 -0.00 0.08 0.00 -0.04 2.34 2.38 1dpkA13 GLU 18 HG3 0.00 0.07 0.06 -0.04 2.34 2.43 1dpkA13 GLY 19 H -0.00 0.04 -0.13 -0.55 8.43 7.79 1dpkA13 GLY 19 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 1dpkA13 GLY 19 HA3 -0.01 0.18 0.54 -0.51 4.01 4.22 1dpkA13 GLU 20 H -0.00 0.14 -0.08 -0.55 8.60 8.11 1dpkA13 GLU 20 HA -0.00 0.06 0.18 -0.75 4.29 3.77 1dpkA13 GLU 20 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.02 1dpkA13 GLU 20 HB3 0.00 0.07 -0.39 -0.04 1.99 1.63 1dpkA13 GLU 20 HG2 0.00 0.06 0.06 -0.04 2.34 2.42 1dpkA13 GLU 20 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35