============================================================================= 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 -9.428 2.662 3.475 -99.200 -91.000 PHE 5 1.000 -4.389 -1.662 4.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpkA16 LYS 1 HA 0.11 0.00 0.15 -0.75 4.32 3.83 1dpkA16 LYS 1 HB2 -0.11 0.03 -0.01 -0.04 1.87 1.74 1dpkA16 LYS 1 HB3 0.26 -0.29 0.09 -0.04 1.79 1.81 1dpkA16 LYS 1 HG2 0.03 0.02 0.04 -0.04 1.46 1.51 1dpkA16 LYS 1 HG3 -0.06 0.05 0.03 -0.04 1.46 1.44 1dpkA16 LYS 1 HD2 -0.21 0.01 -0.01 -0.04 1.69 1.44 1dpkA16 LYS 1 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.60 1dpkA16 LYS 1 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 1dpkA16 LYS 1 HE3 -0.08 0.02 0.01 -0.04 2.99 2.90 1dpkA16 VAL 2 H 0.27 0.03 0.11 -0.55 8.24 8.09 1dpkA16 VAL 2 HA 0.26 0.12 0.51 -0.75 4.13 4.26 1dpkA16 VAL 2 HB 0.14 0.17 -0.26 -0.04 2.12 2.12 1dpkA16 VAL 2 HG13 0.11 -0.01 -0.08 -0.04 0.97 0.95 1dpkA16 VAL 2 HG23 0.19 -0.01 0.14 -0.04 0.95 1.24 1dpkA16 GLY 3 H 0.38 0.10 0.11 -0.55 8.43 8.47 1dpkA16 GLY 3 HA2 -0.07 0.21 0.84 -0.51 4.01 4.49 1dpkA16 GLY 3 HA3 0.06 0.10 0.36 -0.51 4.01 4.03 1dpkA16 PHE 4 H 0.00 0.14 -0.10 -0.55 8.34 7.83 1dpkA16 PHE 4 HA -0.00 0.24 0.81 -0.75 4.62 4.91 1dpkA16 PHE 4 HB2 0.04 0.06 0.17 -0.04 3.15 3.38 1dpkA16 PHE 4 HB3 0.04 0.02 -0.10 -0.04 3.06 2.98 1dpkA16 PHE 4 HD2 0.08 -0.17 -0.02 -0.04 7.28 7.13 1dpkA16 PHE 4 HE2 0.06 0.16 -0.22 -0.04 7.38 7.34 1dpkA16 PHE 4 HZ 0.03 0.07 -0.06 -0.04 7.32 7.31 1dpkA16 PHE 5 H -0.39 -0.05 -0.07 -0.55 8.34 7.26 1dpkA16 PHE 5 HA -0.21 0.21 0.83 -0.75 4.62 4.70 1dpkA16 PHE 5 HB2 -0.30 0.08 0.06 -0.04 3.15 2.95 1dpkA16 PHE 5 HB3 -0.85 0.02 -0.19 -0.04 3.06 2.00 1dpkA16 PHE 5 HD2 -0.26 -0.10 -0.21 -0.04 7.28 6.66 1dpkA16 PHE 5 HE2 -0.08 0.07 0.01 -0.04 7.38 7.34 1dpkA16 PHE 5 HZ -0.06 0.05 0.02 -0.04 7.32 7.29 1dpkA16 LYS 6 H -1.42 -0.05 0.05 -0.55 8.42 6.44 1dpkA16 LYS 6 HA -0.62 0.14 0.49 -0.75 4.32 3.57 1dpkA16 LYS 6 HB2 -1.79 0.02 0.12 -0.04 1.87 0.18 1dpkA16 LYS 6 HB3 -0.69 -0.00 0.08 -0.04 1.79 1.14 1dpkA16 LYS 6 HG2 -0.26 0.04 0.19 -0.04 1.46 1.38 1dpkA16 LYS 6 HG3 -0.29 0.03 0.12 -0.04 1.46 1.28 1dpkA16 LYS 6 HD2 -0.19 0.00 0.07 -0.04 1.69 1.53 1dpkA16 LYS 6 HD3 -0.11 0.06 0.06 -0.04 1.68 1.65 1dpkA16 LYS 6 HE2 -0.05 0.01 0.07 -0.04 2.99 2.98 1dpkA16 LYS 6 HE3 0.02 0.03 0.05 -0.04 2.99 3.05 1dpkA16 ARG 7 H -0.24 -0.17 -1.25 -0.55 8.46 6.25 1dpkA16 ARG 7 HA -0.11 0.28 0.80 -0.75 4.34 4.56 1dpkA16 ARG 7 HB2 -0.04 -0.14 -0.04 -0.04 1.90 1.64 1dpkA16 ARG 7 HB3 -0.05 0.08 -0.05 -0.04 1.80 1.74 1dpkA16 ARG 7 HG2 -0.22 -0.40 -0.63 -0.04 1.67 0.38 1dpkA16 ARG 7 HG3 -0.06 0.29 -0.12 -0.04 1.67 1.74 1dpkA16 ARG 7 HD2 -0.12 0.23 -0.13 -0.04 3.22 3.17 1dpkA16 ARG 7 HD3 -0.11 -0.03 -0.11 -0.04 3.22 2.93 1dpkA16 ASN 8 H -0.04 0.00 -0.10 -0.55 8.53 7.85 1dpkA16 ASN 8 HA -0.00 0.13 0.49 -0.75 4.76 4.63 1dpkA16 ASN 8 HB2 0.03 0.04 -0.02 -0.04 2.88 2.89 1dpkA16 ASN 8 HB3 0.03 0.02 0.06 -0.04 2.79 2.86 1dpkA16 ASN 8 HD21 0.09 -0.02 -0.01 -0.04 7.03 7.05 1dpkA16 ASN 8 HD22 0.12 0.76 -0.13 -0.04 7.74 8.45 1dpkA16 ARG 9 H -0.01 0.04 -0.07 -0.55 8.46 7.86 1dpkA16 ARG 9 HA 0.02 0.03 0.55 -0.75 4.34 4.18 1dpkA16 ARG 9 HB2 0.05 0.14 0.26 -0.04 1.90 2.31 1dpkA16 ARG 9 HB3 0.05 -0.09 0.02 -0.04 1.80 1.74 1dpkA16 ARG 9 HG2 0.05 -0.01 0.03 -0.04 1.67 1.69 1dpkA16 ARG 9 HG3 0.03 -0.00 0.05 -0.04 1.67 1.70 1dpkA16 ARG 9 HD2 0.05 0.02 0.01 -0.04 3.22 3.25 1dpkA16 ARG 9 HD3 0.04 -0.07 -0.09 -0.04 3.22 3.06 1dpkA16 PRO 10 HA -0.00 -0.07 0.31 -0.51 4.44 4.17 1dpkA16 PRO 10 HB2 -0.04 0.10 -0.13 -0.04 2.28 2.17 1dpkA16 PRO 10 HB3 -0.03 0.00 -0.08 -0.04 2.02 1.86 1dpkA16 PRO 10 HG2 -0.10 0.14 -0.58 -0.04 2.03 1.44 1dpkA16 PRO 10 HG3 -0.12 -0.07 -0.08 -0.04 2.03 1.72 1dpkA16 PRO 10 HD2 -0.06 -0.26 -0.25 -0.04 3.68 3.07 1dpkA16 PRO 10 HD3 -0.01 0.10 0.22 -0.04 3.65 3.92 1dpkA16 PRO 11 HA -0.01 -0.00 0.28 -0.51 4.44 4.19 1dpkA16 PRO 11 HB2 -0.01 -0.03 0.06 -0.04 2.28 2.27 1dpkA16 PRO 11 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.98 1dpkA16 PRO 11 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.04 1dpkA16 PRO 11 HG3 -0.02 -0.00 0.08 -0.04 2.03 2.05 1dpkA16 PRO 11 HD2 -0.03 -0.18 -0.96 -0.04 3.68 2.47 1dpkA16 PRO 11 HD3 -0.04 0.05 -0.10 -0.04 3.65 3.52 1dpkA16 LEU 12 H -0.00 0.16 -0.11 -0.55 8.37 7.88 1dpkA16 LEU 12 HA 0.00 -0.08 0.33 -0.75 4.35 3.85 1dpkA16 LEU 12 HB2 0.01 0.05 0.23 -0.04 1.64 1.89 1dpkA16 LEU 12 HB3 0.01 -0.10 0.31 -0.04 1.64 1.82 1dpkA16 LEU 12 HG 0.01 -0.03 0.04 -0.04 1.64 1.62 1dpkA16 LEU 12 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1dpkA16 LEU 12 HD23 0.01 -0.02 -0.09 -0.04 0.89 0.75 1dpkA16 GLU 13 H 0.01 0.07 0.11 -0.55 8.60 8.25 1dpkA16 GLU 13 HA 0.01 0.11 0.74 -0.75 4.29 4.40 1dpkA16 GLU 13 HB2 0.01 -0.04 0.02 -0.04 2.09 2.04 1dpkA16 GLU 13 HB3 0.01 -0.05 0.04 -0.04 1.99 1.94 1dpkA16 GLU 13 HG2 0.02 0.07 -0.04 -0.04 2.34 2.34 1dpkA16 GLU 13 HG3 0.01 -0.00 -0.55 -0.04 2.34 1.76 1dpkA16 GLU 14 H 0.01 0.06 0.06 -0.55 8.60 8.19 1dpkA16 GLU 14 HA 0.00 0.24 0.53 -0.75 4.29 4.31 1dpkA16 GLU 14 HB2 0.00 -0.07 0.21 -0.04 2.09 2.19 1dpkA16 GLU 14 HB3 0.01 -0.02 0.18 -0.04 1.99 2.12 1dpkA16 GLU 14 HG2 0.00 0.01 0.04 -0.04 2.34 2.35 1dpkA16 GLU 14 HG3 0.00 0.10 0.01 -0.04 2.34 2.41 1dpkA16 ASP 15 H 0.02 0.54 -0.21 -0.55 8.40 8.20 1dpkA16 ASP 15 HA 0.02 0.11 0.59 -0.75 4.63 4.59 1dpkA16 ASP 15 HB2 0.03 0.09 -0.12 -0.04 2.71 2.66 1dpkA16 ASP 15 HB3 0.07 -0.17 0.06 -0.04 2.70 2.62 1dpkA16 ASP 16 H 0.07 0.04 0.00 -0.55 8.40 7.96 1dpkA16 ASP 16 HA 0.14 0.01 0.30 -0.75 4.63 4.32 1dpkA16 ASP 16 HB2 0.22 -0.06 0.03 -0.04 2.71 2.86 1dpkA16 ASP 16 HB3 0.01 0.03 0.00 -0.04 2.70 2.69 1dpkA16 GLU 17 H 0.07 0.06 0.08 -0.55 8.60 8.26 1dpkA16 GLU 17 HA 0.02 0.06 0.39 -0.75 4.29 4.00 1dpkA16 GLU 17 HB2 0.03 -0.03 0.15 -0.04 2.09 2.21 1dpkA16 GLU 17 HB3 0.01 0.00 -0.06 -0.04 1.99 1.91 1dpkA16 GLU 17 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1dpkA16 GLU 17 HG3 0.02 -0.00 0.02 -0.04 2.34 2.33 1dpkA16 GLU 18 H 0.01 0.19 0.14 -0.55 8.60 8.39 1dpkA16 GLU 18 HA -0.01 0.08 0.27 -0.75 4.29 3.88 1dpkA16 GLU 18 HB2 -0.00 -0.14 0.15 -0.04 2.09 2.06 1dpkA16 GLU 18 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.93 1dpkA16 GLU 18 HG2 -0.00 0.07 -0.00 -0.04 2.34 2.36 1dpkA16 GLU 18 HG3 0.00 0.09 0.06 -0.04 2.34 2.45 1dpkA16 GLY 19 H -0.00 0.05 -0.16 -0.55 8.43 7.77 1dpkA16 GLY 19 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 1dpkA16 GLY 19 HA3 -0.00 0.17 0.54 -0.51 4.01 4.21 1dpkA16 GLU 20 H -0.00 0.14 -0.08 -0.55 8.60 8.11 1dpkA16 GLU 20 HA -0.00 0.05 0.18 -0.75 4.29 3.77 1dpkA16 GLU 20 HB2 -0.00 -0.01 -0.02 -0.04 2.09 2.02 1dpkA16 GLU 20 HB3 0.00 0.07 -0.40 -0.04 1.99 1.62 1dpkA16 GLU 20 HG2 -0.00 0.05 0.06 -0.04 2.34 2.42 1dpkA16 GLU 20 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35