============================================================================= 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 -9.288 3.050 3.216 -99.200 -91.000 PHE 5 1.000 -4.835 -1.389 4.755 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpkA9 LYS 1 HA 0.13 0.00 0.15 -0.75 4.32 3.85 1dpkA9 LYS 1 HB2 0.04 0.02 -0.02 -0.04 1.87 1.87 1dpkA9 LYS 1 HB3 0.26 -0.26 0.08 -0.04 1.79 1.82 1dpkA9 LYS 1 HG2 0.03 0.02 0.04 -0.04 1.46 1.50 1dpkA9 LYS 1 HG3 -0.04 0.05 0.03 -0.04 1.46 1.46 1dpkA9 LYS 1 HD2 -0.26 0.02 -0.01 -0.04 1.69 1.40 1dpkA9 LYS 1 HD3 -0.04 -0.04 -0.01 -0.04 1.68 1.54 1dpkA9 LYS 1 HE2 -0.08 0.02 -0.00 -0.04 2.99 2.89 1dpkA9 LYS 1 HE3 -0.02 0.01 0.00 -0.04 2.99 2.93 1dpkA9 VAL 2 H 0.25 0.06 0.09 -0.55 8.24 8.09 1dpkA9 VAL 2 HA 0.46 0.11 0.55 -0.75 4.13 4.49 1dpkA9 VAL 2 HB 0.29 -0.02 0.21 -0.04 2.12 2.56 1dpkA9 VAL 2 HG13 0.15 0.02 -0.09 -0.04 0.97 1.01 1dpkA9 VAL 2 HG23 0.11 0.00 -0.13 -0.04 0.95 0.89 1dpkA9 GLY 3 H 0.33 0.13 0.10 -0.55 8.43 8.44 1dpkA9 GLY 3 HA2 -0.14 0.23 0.83 -0.51 4.01 4.41 1dpkA9 GLY 3 HA3 0.03 0.10 0.36 -0.51 4.01 3.99 1dpkA9 PHE 4 H -0.02 0.09 -0.06 -0.55 8.34 7.81 1dpkA9 PHE 4 HA -0.02 0.24 0.75 -0.75 4.62 4.83 1dpkA9 PHE 4 HB2 0.03 0.07 0.15 -0.04 3.15 3.36 1dpkA9 PHE 4 HB3 0.03 0.01 -0.15 -0.04 3.06 2.90 1dpkA9 PHE 4 HD2 0.08 -0.16 -0.03 -0.04 7.28 7.13 1dpkA9 PHE 4 HE2 0.08 0.14 -0.14 -0.04 7.38 7.43 1dpkA9 PHE 4 HZ 0.05 0.06 -0.06 -0.04 7.32 7.33 1dpkA9 PHE 5 H -0.55 -0.09 0.00 -0.55 8.34 7.15 1dpkA9 PHE 5 HA -0.28 0.22 0.88 -0.75 4.62 4.68 1dpkA9 PHE 5 HB2 -0.33 0.07 0.06 -0.04 3.15 2.92 1dpkA9 PHE 5 HB3 -0.96 0.05 -0.15 -0.04 3.06 1.96 1dpkA9 PHE 5 HD2 -0.28 -0.07 -0.25 -0.04 7.28 6.63 1dpkA9 PHE 5 HE2 -0.07 0.03 0.03 -0.04 7.38 7.33 1dpkA9 PHE 5 HZ -0.05 0.05 0.03 -0.04 7.32 7.31 1dpkA9 LYS 6 H -1.52 -0.09 0.05 -0.55 8.42 6.30 1dpkA9 LYS 6 HA -0.38 0.13 0.47 -0.75 4.32 3.78 1dpkA9 LYS 6 HB2 -1.63 0.02 0.11 -0.04 1.87 0.33 1dpkA9 LYS 6 HB3 -0.71 -0.00 0.07 -0.04 1.79 1.11 1dpkA9 LYS 6 HG2 -0.23 0.04 0.17 -0.04 1.46 1.40 1dpkA9 LYS 6 HG3 -0.20 0.02 0.10 -0.04 1.46 1.34 1dpkA9 LYS 6 HD2 -0.20 0.01 0.08 -0.04 1.69 1.53 1dpkA9 LYS 6 HD3 -0.09 0.06 0.06 -0.04 1.68 1.66 1dpkA9 LYS 6 HE2 0.03 -0.06 0.04 -0.04 2.99 2.96 1dpkA9 LYS 6 HE3 -0.02 0.02 0.07 -0.04 2.99 3.01 1dpkA9 ARG 7 H -0.22 -0.15 -1.27 -0.55 8.46 6.26 1dpkA9 ARG 7 HA -0.09 0.28 0.80 -0.75 4.34 4.57 1dpkA9 ARG 7 HB2 -0.05 -0.13 -0.06 -0.04 1.90 1.62 1dpkA9 ARG 7 HB3 -0.05 0.08 -0.07 -0.04 1.80 1.72 1dpkA9 ARG 7 HG2 -0.23 -0.38 -0.65 -0.04 1.67 0.36 1dpkA9 ARG 7 HG3 -0.07 0.23 -0.22 -0.04 1.67 1.56 1dpkA9 ARG 7 HD2 -0.12 0.24 -0.15 -0.04 3.22 3.15 1dpkA9 ARG 7 HD3 -0.12 -0.02 -0.14 -0.04 3.22 2.89 1dpkA9 ASN 8 H -0.04 0.02 -0.09 -0.55 8.53 7.88 1dpkA9 ASN 8 HA -0.00 0.13 0.50 -0.75 4.76 4.63 1dpkA9 ASN 8 HB2 0.03 0.04 -0.01 -0.04 2.88 2.89 1dpkA9 ASN 8 HB3 0.03 0.02 0.06 -0.04 2.79 2.85 1dpkA9 ASN 8 HD21 0.07 -0.04 -0.01 -0.04 7.03 7.01 1dpkA9 ASN 8 HD22 0.08 0.95 -0.01 -0.04 7.74 8.72 1dpkA9 ARG 9 H -0.01 0.01 -0.06 -0.55 8.46 7.85 1dpkA9 ARG 9 HA 0.02 0.03 0.54 -0.75 4.34 4.18 1dpkA9 ARG 9 HB2 0.04 -0.02 0.25 -0.04 1.90 2.13 1dpkA9 ARG 9 HB3 0.05 -0.05 0.06 -0.04 1.80 1.83 1dpkA9 ARG 9 HG2 0.02 0.00 0.00 -0.04 1.67 1.66 1dpkA9 ARG 9 HG3 0.02 -0.01 0.04 -0.04 1.67 1.69 1dpkA9 ARG 9 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1dpkA9 ARG 9 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1dpkA9 PRO 10 HA 0.01 -0.08 0.32 -0.51 4.44 4.19 1dpkA9 PRO 10 HB2 -0.02 0.09 -0.14 -0.04 2.28 2.17 1dpkA9 PRO 10 HB3 -0.01 0.03 -0.12 -0.04 2.02 1.88 1dpkA9 PRO 10 HG2 -0.07 0.15 -0.60 -0.04 2.03 1.47 1dpkA9 PRO 10 HG3 -0.07 -0.08 -0.14 -0.04 2.03 1.70 1dpkA9 PRO 10 HD2 -0.03 -0.27 -0.38 -0.04 3.68 2.95 1dpkA9 PRO 10 HD3 0.02 0.23 0.24 -0.04 3.65 4.10 1dpkA9 PRO 11 HA -0.01 -0.01 0.29 -0.51 4.44 4.21 1dpkA9 PRO 11 HB2 -0.00 -0.02 0.06 -0.04 2.28 2.28 1dpkA9 PRO 11 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1dpkA9 PRO 11 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.07 1dpkA9 PRO 11 HG3 -0.02 0.02 0.09 -0.04 2.03 2.08 1dpkA9 PRO 11 HD2 -0.02 -0.17 -0.96 -0.04 3.68 2.49 1dpkA9 PRO 11 HD3 -0.03 0.06 -0.08 -0.04 3.65 3.56 1dpkA9 LEU 12 H 0.00 0.17 -0.09 -0.55 8.37 7.91 1dpkA9 LEU 12 HA 0.00 -0.08 0.32 -0.75 4.35 3.84 1dpkA9 LEU 12 HB2 0.01 0.06 0.23 -0.04 1.64 1.90 1dpkA9 LEU 12 HB3 0.01 -0.09 0.28 -0.04 1.64 1.80 1dpkA9 LEU 12 HG 0.01 -0.03 0.04 -0.04 1.64 1.61 1dpkA9 LEU 12 HD13 0.01 -0.02 0.03 -0.04 0.93 0.91 1dpkA9 LEU 12 HD23 0.01 -0.01 -0.10 -0.04 0.89 0.74 1dpkA9 GLU 13 H 0.01 0.11 0.08 -0.55 8.60 8.26 1dpkA9 GLU 13 HA 0.00 0.10 0.75 -0.75 4.29 4.40 1dpkA9 GLU 13 HB2 0.01 -0.04 0.03 -0.04 2.09 2.04 1dpkA9 GLU 13 HB3 0.01 -0.06 0.04 -0.04 1.99 1.93 1dpkA9 GLU 13 HG2 0.01 0.11 -0.06 -0.04 2.34 2.36 1dpkA9 GLU 13 HG3 0.01 0.03 -0.62 -0.04 2.34 1.71 1dpkA9 GLU 14 H 0.00 0.05 0.08 -0.55 8.60 8.19 1dpkA9 GLU 14 HA 0.01 0.20 0.47 -0.75 4.29 4.21 1dpkA9 GLU 14 HB2 0.00 -0.07 0.21 -0.04 2.09 2.19 1dpkA9 GLU 14 HB3 0.00 -0.00 0.19 -0.04 1.99 2.14 1dpkA9 GLU 14 HG2 0.00 0.08 0.04 -0.04 2.34 2.42 1dpkA9 GLU 14 HG3 0.00 -0.06 0.06 -0.04 2.34 2.30 1dpkA9 ASP 15 H 0.01 0.77 0.08 -0.55 8.40 8.71 1dpkA9 ASP 15 HA 0.01 0.07 0.48 -0.75 4.63 4.43 1dpkA9 ASP 15 HB2 0.02 0.04 -0.18 -0.04 2.71 2.56 1dpkA9 ASP 15 HB3 0.04 -0.11 -0.13 -0.04 2.70 2.46 1dpkA9 ASP 16 H 0.07 0.04 0.00 -0.55 8.40 7.97 1dpkA9 ASP 16 HA 0.08 0.05 0.34 -0.75 4.63 4.34 1dpkA9 ASP 16 HB2 0.31 -0.05 0.03 -0.04 2.71 2.96 1dpkA9 ASP 16 HB3 0.05 0.03 -0.03 -0.04 2.70 2.71 1dpkA9 GLU 17 H 0.05 0.07 0.08 -0.55 8.60 8.26 1dpkA9 GLU 17 HA 0.01 0.06 0.37 -0.75 4.29 3.98 1dpkA9 GLU 17 HB2 0.03 -0.04 0.16 -0.04 2.09 2.20 1dpkA9 GLU 17 HB3 0.01 0.02 -0.01 -0.04 1.99 1.97 1dpkA9 GLU 17 HG2 0.01 0.00 -0.01 -0.04 2.34 2.30 1dpkA9 GLU 17 HG3 0.01 0.02 0.01 -0.04 2.34 2.35 1dpkA9 GLU 18 H 0.00 0.23 0.17 -0.55 8.60 8.45 1dpkA9 GLU 18 HA -0.01 0.07 0.27 -0.75 4.29 3.86 1dpkA9 GLU 18 HB2 -0.00 -0.11 0.13 -0.04 2.09 2.06 1dpkA9 GLU 18 HB3 -0.01 -0.04 -0.02 -0.04 1.99 1.87 1dpkA9 GLU 18 HG2 -0.01 -0.02 -0.11 -0.04 2.34 2.16 1dpkA9 GLU 18 HG3 -0.00 0.13 0.03 -0.04 2.34 2.46 1dpkA9 GLY 19 H -0.00 0.07 -0.18 -0.55 8.43 7.77 1dpkA9 GLY 19 HA2 -0.00 0.05 0.24 -0.51 4.01 3.79 1dpkA9 GLY 19 HA3 -0.01 0.15 0.54 -0.51 4.01 4.19 1dpkA9 GLU 20 H -0.00 0.17 -0.09 -0.55 8.60 8.13 1dpkA9 GLU 20 HA -0.00 0.06 0.17 -0.75 4.29 3.76 1dpkA9 GLU 20 HB2 -0.00 -0.01 -0.04 -0.04 2.09 2.00 1dpkA9 GLU 20 HB3 -0.00 0.11 -0.46 -0.04 1.99 1.60 1dpkA9 GLU 20 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1dpkA9 GLU 20 HG3 -0.00 -0.02 0.01 -0.04 2.34 2.30