============================================================================= 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 -9.134 3.117 3.338 -99.200 -91.000 PHE 5 1.000 -4.660 -1.366 4.701 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpkA14 LYS 1 HA 0.10 -0.03 0.18 -0.75 4.32 3.81 1dpkA14 LYS 1 HB2 -0.10 0.03 -0.02 -0.04 1.87 1.73 1dpkA14 LYS 1 HB3 0.12 -0.19 0.01 -0.04 1.79 1.70 1dpkA14 LYS 1 HG2 -0.03 0.01 0.04 -0.04 1.46 1.44 1dpkA14 LYS 1 HG3 -0.11 0.04 0.03 -0.04 1.46 1.38 1dpkA14 LYS 1 HD2 -0.17 -0.04 -0.01 -0.04 1.69 1.43 1dpkA14 LYS 1 HD3 -0.15 0.04 0.00 -0.04 1.68 1.53 1dpkA14 LYS 1 HE2 -0.46 0.03 -0.00 -0.04 2.99 2.52 1dpkA14 LYS 1 HE3 -1.25 -0.06 -0.03 -0.04 2.99 1.60 1dpkA14 VAL 2 H 0.24 0.06 0.09 -0.55 8.24 8.09 1dpkA14 VAL 2 HA 0.53 0.11 0.55 -0.75 4.13 4.57 1dpkA14 VAL 2 HB 0.31 -0.02 0.22 -0.04 2.12 2.59 1dpkA14 VAL 2 HG13 0.16 0.03 -0.10 -0.04 0.97 1.02 1dpkA14 VAL 2 HG23 0.12 0.01 -0.13 -0.04 0.95 0.90 1dpkA14 GLY 3 H 0.36 0.13 0.10 -0.55 8.43 8.47 1dpkA14 GLY 3 HA2 -0.12 0.23 0.82 -0.51 4.01 4.43 1dpkA14 GLY 3 HA3 0.04 0.10 0.36 -0.51 4.01 4.00 1dpkA14 PHE 4 H 0.14 0.09 -0.05 -0.55 8.34 7.97 1dpkA14 PHE 4 HA -0.02 0.24 0.76 -0.75 4.62 4.84 1dpkA14 PHE 4 HB2 0.03 0.07 0.15 -0.04 3.15 3.36 1dpkA14 PHE 4 HB3 0.03 0.00 -0.15 -0.04 3.06 2.90 1dpkA14 PHE 4 HD2 0.09 -0.17 -0.04 -0.04 7.28 7.12 1dpkA14 PHE 4 HE2 0.09 0.14 -0.14 -0.04 7.38 7.43 1dpkA14 PHE 4 HZ 0.05 0.06 -0.06 -0.04 7.32 7.33 1dpkA14 PHE 5 H -0.51 -0.09 -0.00 -0.55 8.34 7.18 1dpkA14 PHE 5 HA -0.33 0.22 0.88 -0.75 4.62 4.64 1dpkA14 PHE 5 HB2 -0.35 0.08 0.06 -0.04 3.15 2.90 1dpkA14 PHE 5 HB3 -0.96 0.05 -0.15 -0.04 3.06 1.95 1dpkA14 PHE 5 HD2 -0.23 -0.08 -0.25 -0.04 7.28 6.69 1dpkA14 PHE 5 HE2 -0.05 0.03 0.03 -0.04 7.38 7.36 1dpkA14 PHE 5 HZ -0.04 0.06 0.04 -0.04 7.32 7.34 1dpkA14 LYS 6 H -1.53 -0.09 0.05 -0.55 8.42 6.29 1dpkA14 LYS 6 HA -0.41 0.13 0.48 -0.75 4.32 3.78 1dpkA14 LYS 6 HB2 -1.71 0.02 0.12 -0.04 1.87 0.26 1dpkA14 LYS 6 HB3 -0.69 0.00 0.07 -0.04 1.79 1.14 1dpkA14 LYS 6 HG2 -0.23 0.04 0.19 -0.04 1.46 1.42 1dpkA14 LYS 6 HG3 -0.20 0.01 0.11 -0.04 1.46 1.34 1dpkA14 LYS 6 HD2 -0.19 0.01 0.08 -0.04 1.69 1.55 1dpkA14 LYS 6 HD3 -0.09 0.06 0.07 -0.04 1.68 1.68 1dpkA14 LYS 6 HE2 0.04 -0.06 0.06 -0.04 2.99 2.98 1dpkA14 LYS 6 HE3 -0.05 0.03 0.08 -0.04 2.99 3.01 1dpkA14 ARG 7 H -0.23 -0.16 -1.29 -0.55 8.46 6.22 1dpkA14 ARG 7 HA -0.10 0.27 0.79 -0.75 4.34 4.56 1dpkA14 ARG 7 HB2 -0.06 -0.13 -0.06 -0.04 1.90 1.61 1dpkA14 ARG 7 HB3 -0.05 0.08 -0.06 -0.04 1.80 1.72 1dpkA14 ARG 7 HG2 -0.23 -0.39 -0.66 -0.04 1.67 0.35 1dpkA14 ARG 7 HG3 -0.07 0.24 -0.21 -0.04 1.67 1.59 1dpkA14 ARG 7 HD2 -0.12 0.24 -0.14 -0.04 3.22 3.16 1dpkA14 ARG 7 HD3 -0.12 -0.02 -0.13 -0.04 3.22 2.91 1dpkA14 ASN 8 H -0.05 0.02 -0.10 -0.55 8.53 7.85 1dpkA14 ASN 8 HA -0.01 0.13 0.49 -0.75 4.76 4.62 1dpkA14 ASN 8 HB2 0.02 0.04 -0.01 -0.04 2.88 2.88 1dpkA14 ASN 8 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 1dpkA14 ASN 8 HD21 0.05 -0.03 -0.00 -0.04 7.03 7.01 1dpkA14 ASN 8 HD22 0.03 0.97 -0.03 -0.04 7.74 8.66 1dpkA14 ARG 9 H -0.03 0.03 -0.06 -0.55 8.46 7.85 1dpkA14 ARG 9 HA 0.01 0.01 0.56 -0.75 4.34 4.16 1dpkA14 ARG 9 HB2 0.03 0.03 0.26 -0.04 1.90 2.17 1dpkA14 ARG 9 HB3 0.04 -0.06 0.06 -0.04 1.80 1.80 1dpkA14 ARG 9 HG2 0.01 -0.00 0.01 -0.04 1.67 1.64 1dpkA14 ARG 9 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 1dpkA14 ARG 9 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 1dpkA14 ARG 9 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1dpkA14 PRO 10 HA 0.00 -0.07 0.33 -0.51 4.44 4.20 1dpkA14 PRO 10 HB2 -0.03 0.09 -0.13 -0.04 2.28 2.17 1dpkA14 PRO 10 HB3 -0.02 0.00 -0.08 -0.04 2.02 1.88 1dpkA14 PRO 10 HG2 -0.08 0.14 -0.59 -0.04 2.03 1.46 1dpkA14 PRO 10 HG3 -0.08 -0.07 -0.11 -0.04 2.03 1.74 1dpkA14 PRO 10 HD2 -0.04 -0.28 -0.29 -0.04 3.68 3.03 1dpkA14 PRO 10 HD3 0.01 0.15 0.24 -0.04 3.65 4.02 1dpkA14 PRO 11 HA -0.01 -0.00 0.28 -0.51 4.44 4.20 1dpkA14 PRO 11 HB2 -0.01 -0.01 0.05 -0.04 2.28 2.27 1dpkA14 PRO 11 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 1dpkA14 PRO 11 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1dpkA14 PRO 11 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 1dpkA14 PRO 11 HD2 -0.02 -0.18 -0.99 -0.04 3.68 2.45 1dpkA14 PRO 11 HD3 -0.03 0.05 -0.10 -0.04 3.65 3.54 1dpkA14 LEU 12 H -0.00 0.19 -0.10 -0.55 8.37 7.92 1dpkA14 LEU 12 HA 0.00 -0.08 0.34 -0.75 4.35 3.85 1dpkA14 LEU 12 HB2 0.00 0.09 0.25 -0.04 1.64 1.94 1dpkA14 LEU 12 HB3 0.00 -0.16 0.31 -0.04 1.64 1.76 1dpkA14 LEU 12 HG 0.01 -0.06 0.04 -0.04 1.64 1.59 1dpkA14 LEU 12 HD13 0.00 -0.01 -0.16 -0.04 0.93 0.72 1dpkA14 LEU 12 HD23 0.00 -0.02 0.04 -0.04 0.89 0.87 1dpkA14 GLU 13 H 0.00 0.13 0.12 -0.55 8.60 8.31 1dpkA14 GLU 13 HA 0.00 0.11 0.79 -0.75 4.29 4.44 1dpkA14 GLU 13 HB2 0.00 -0.02 -0.07 -0.04 2.09 1.96 1dpkA14 GLU 13 HB3 0.00 -0.04 0.00 -0.04 1.99 1.92 1dpkA14 GLU 13 HG2 0.01 0.17 0.05 -0.04 2.34 2.53 1dpkA14 GLU 13 HG3 0.01 -0.05 -0.15 -0.04 2.34 2.11 1dpkA14 GLU 14 H 0.00 0.07 0.06 -0.55 8.60 8.19 1dpkA14 GLU 14 HA 0.00 0.23 0.50 -0.75 4.29 4.27 1dpkA14 GLU 14 HB2 0.00 -0.01 0.17 -0.04 2.09 2.21 1dpkA14 GLU 14 HB3 0.00 0.02 0.11 -0.04 1.99 2.08 1dpkA14 GLU 14 HG2 0.00 0.03 0.14 -0.04 2.34 2.47 1dpkA14 GLU 14 HG3 0.00 -0.04 0.12 -0.04 2.34 2.39 1dpkA14 ASP 15 H 0.01 0.62 -0.13 -0.55 8.40 8.36 1dpkA14 ASP 15 HA 0.01 0.10 0.57 -0.75 4.63 4.56 1dpkA14 ASP 15 HB2 0.02 0.08 -0.13 -0.04 2.71 2.65 1dpkA14 ASP 15 HB3 0.06 -0.17 0.06 -0.04 2.70 2.61 1dpkA14 ASP 16 H 0.07 0.04 0.01 -0.55 8.40 7.98 1dpkA14 ASP 16 HA 0.11 0.04 0.35 -0.75 4.63 4.38 1dpkA14 ASP 16 HB2 0.29 -0.06 0.03 -0.04 2.71 2.92 1dpkA14 ASP 16 HB3 0.04 0.03 -0.00 -0.04 2.70 2.72 1dpkA14 GLU 17 H 0.06 0.07 0.09 -0.55 8.60 8.27 1dpkA14 GLU 17 HA 0.02 0.07 0.42 -0.75 4.29 4.04 1dpkA14 GLU 17 HB2 0.03 -0.03 0.15 -0.04 2.09 2.20 1dpkA14 GLU 17 HB3 0.01 0.02 -0.07 -0.04 1.99 1.92 1dpkA14 GLU 17 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 1dpkA14 GLU 17 HG3 0.02 0.02 0.00 -0.04 2.34 2.34 1dpkA14 GLU 18 H 0.01 0.18 0.12 -0.55 8.60 8.36 1dpkA14 GLU 18 HA -0.01 0.07 0.27 -0.75 4.29 3.87 1dpkA14 GLU 18 HB2 0.00 -0.15 0.14 -0.04 2.09 2.04 1dpkA14 GLU 18 HB3 -0.00 -0.03 0.02 -0.04 1.99 1.93 1dpkA14 GLU 18 HG2 -0.00 0.06 -0.02 -0.04 2.34 2.34 1dpkA14 GLU 18 HG3 0.00 0.09 0.07 -0.04 2.34 2.46 1dpkA14 GLY 19 H 0.00 0.06 -0.15 -0.55 8.43 7.79 1dpkA14 GLY 19 HA2 0.00 0.04 0.25 -0.51 4.01 3.79 1dpkA14 GLY 19 HA3 -0.00 0.12 0.55 -0.51 4.01 4.16 1dpkA14 GLU 20 H -0.00 0.09 -0.08 -0.55 8.60 8.06 1dpkA14 GLU 20 HA -0.00 0.05 0.18 -0.75 4.29 3.77 1dpkA14 GLU 20 HB2 -0.00 -0.02 -0.04 -0.04 2.09 1.99 1dpkA14 GLU 20 HB3 0.00 0.12 -0.41 -0.04 1.99 1.66 1dpkA14 GLU 20 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.34 1dpkA14 GLU 20 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30