============================================================================= 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 -9.107 3.149 3.335 -99.200 -91.000 PHE 5 1.000 -4.695 -1.494 4.615 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpkA8 LYS 1 HA 0.12 0.01 0.14 -0.75 4.32 3.84 1dpkA8 LYS 1 HB2 0.01 0.03 -0.01 -0.04 1.87 1.85 1dpkA8 LYS 1 HB3 0.24 -0.30 0.10 -0.04 1.79 1.79 1dpkA8 LYS 1 HG2 -0.06 0.03 0.01 -0.04 1.46 1.40 1dpkA8 LYS 1 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 1dpkA8 LYS 1 HD2 0.01 0.02 0.04 -0.04 1.69 1.72 1dpkA8 LYS 1 HD3 -0.08 0.01 0.03 -0.04 1.68 1.59 1dpkA8 LYS 1 HE2 -0.04 0.02 0.01 -0.04 2.99 2.94 1dpkA8 LYS 1 HE3 -0.08 0.00 0.01 -0.04 2.99 2.88 1dpkA8 VAL 2 H 0.25 0.06 0.09 -0.55 8.24 8.09 1dpkA8 VAL 2 HA 0.48 0.11 0.55 -0.75 4.13 4.51 1dpkA8 VAL 2 HB 0.30 -0.02 0.22 -0.04 2.12 2.58 1dpkA8 VAL 2 HG13 0.14 0.02 -0.10 -0.04 0.97 1.00 1dpkA8 VAL 2 HG23 0.12 0.00 -0.13 -0.04 0.95 0.90 1dpkA8 GLY 3 H 0.35 0.13 0.09 -0.55 8.43 8.46 1dpkA8 GLY 3 HA2 -0.11 0.23 0.83 -0.51 4.01 4.45 1dpkA8 GLY 3 HA3 0.05 0.10 0.36 -0.51 4.01 4.01 1dpkA8 PHE 4 H 0.06 0.09 -0.05 -0.55 8.34 7.89 1dpkA8 PHE 4 HA -0.02 0.23 0.74 -0.75 4.62 4.82 1dpkA8 PHE 4 HB2 0.03 0.07 0.15 -0.04 3.15 3.36 1dpkA8 PHE 4 HB3 0.03 0.00 -0.17 -0.04 3.06 2.89 1dpkA8 PHE 4 HD2 0.09 -0.16 -0.03 -0.04 7.28 7.13 1dpkA8 PHE 4 HE2 0.08 0.14 -0.13 -0.04 7.38 7.43 1dpkA8 PHE 4 HZ 0.04 0.06 -0.06 -0.04 7.32 7.32 1dpkA8 PHE 5 H -0.52 -0.09 0.01 -0.55 8.34 7.20 1dpkA8 PHE 5 HA -0.31 0.22 0.89 -0.75 4.62 4.66 1dpkA8 PHE 5 HB2 -0.34 0.07 0.06 -0.04 3.15 2.90 1dpkA8 PHE 5 HB3 -0.96 0.05 -0.15 -0.04 3.06 1.96 1dpkA8 PHE 5 HD2 -0.25 -0.08 -0.24 -0.04 7.28 6.67 1dpkA8 PHE 5 HE2 -0.06 0.03 0.03 -0.04 7.38 7.35 1dpkA8 PHE 5 HZ -0.05 0.05 0.04 -0.04 7.32 7.32 1dpkA8 LYS 6 H -1.55 -0.09 0.05 -0.55 8.42 6.28 1dpkA8 LYS 6 HA -0.43 0.14 0.49 -0.75 4.32 3.76 1dpkA8 LYS 6 HB2 -1.65 0.01 0.12 -0.04 1.87 0.32 1dpkA8 LYS 6 HB3 -0.73 -0.01 0.08 -0.04 1.79 1.08 1dpkA8 LYS 6 HG2 -0.24 0.03 0.17 -0.04 1.46 1.38 1dpkA8 LYS 6 HG3 -0.22 0.04 0.15 -0.04 1.46 1.39 1dpkA8 LYS 6 HD2 -0.20 0.02 0.08 -0.04 1.69 1.55 1dpkA8 LYS 6 HD3 -0.10 0.05 0.06 -0.04 1.68 1.65 1dpkA8 LYS 6 HE2 0.00 -0.06 0.06 -0.04 2.99 2.95 1dpkA8 LYS 6 HE3 0.08 0.01 0.06 -0.04 2.99 3.10 1dpkA8 ARG 7 H -0.24 -0.16 -1.30 -0.55 8.46 6.21 1dpkA8 ARG 7 HA -0.10 0.28 0.80 -0.75 4.34 4.56 1dpkA8 ARG 7 HB2 -0.05 -0.13 -0.06 -0.04 1.90 1.61 1dpkA8 ARG 7 HB3 -0.05 0.08 -0.06 -0.04 1.80 1.72 1dpkA8 ARG 7 HG2 -0.23 -0.38 -0.65 -0.04 1.67 0.36 1dpkA8 ARG 7 HG3 -0.07 0.21 -0.23 -0.04 1.67 1.54 1dpkA8 ARG 7 HD2 -0.12 0.25 -0.14 -0.04 3.22 3.17 1dpkA8 ARG 7 HD3 -0.12 -0.02 -0.14 -0.04 3.22 2.89 1dpkA8 ASN 8 H -0.05 0.02 -0.09 -0.55 8.53 7.86 1dpkA8 ASN 8 HA -0.01 0.13 0.50 -0.75 4.76 4.63 1dpkA8 ASN 8 HB2 0.02 0.04 -0.01 -0.04 2.88 2.89 1dpkA8 ASN 8 HB3 0.02 0.02 0.07 -0.04 2.79 2.86 1dpkA8 ASN 8 HD21 0.07 -0.04 -0.00 -0.04 7.03 7.02 1dpkA8 ASN 8 HD22 0.06 0.98 -0.02 -0.04 7.74 8.72 1dpkA8 ARG 9 H -0.02 0.03 -0.05 -0.55 8.46 7.86 1dpkA8 ARG 9 HA 0.01 0.01 0.54 -0.75 4.34 4.15 1dpkA8 ARG 9 HB2 0.03 0.03 0.26 -0.04 1.90 2.17 1dpkA8 ARG 9 HB3 0.04 -0.06 0.04 -0.04 1.80 1.78 1dpkA8 ARG 9 HG2 0.02 -0.01 -0.02 -0.04 1.67 1.62 1dpkA8 ARG 9 HG3 0.02 -0.01 0.04 -0.04 1.67 1.68 1dpkA8 ARG 9 HD2 0.02 -0.02 0.01 -0.04 3.22 3.20 1dpkA8 ARG 9 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 1dpkA8 PRO 10 HA 0.00 -0.08 0.34 -0.51 4.44 4.19 1dpkA8 PRO 10 HB2 -0.03 0.10 -0.12 -0.04 2.28 2.19 1dpkA8 PRO 10 HB3 -0.02 0.04 -0.08 -0.04 2.02 1.92 1dpkA8 PRO 10 HG2 -0.08 0.14 -0.57 -0.04 2.03 1.48 1dpkA8 PRO 10 HG3 -0.08 -0.08 -0.08 -0.04 2.03 1.75 1dpkA8 PRO 10 HD2 -0.04 -0.27 -0.32 -0.04 3.68 3.00 1dpkA8 PRO 10 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 1dpkA8 PRO 11 HA -0.01 0.01 0.30 -0.51 4.44 4.23 1dpkA8 PRO 11 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 1dpkA8 PRO 11 HB3 -0.01 -0.03 0.05 -0.04 2.02 1.99 1dpkA8 PRO 11 HG2 -0.01 -0.04 0.11 -0.04 2.03 2.05 1dpkA8 PRO 11 HG3 -0.02 0.01 0.09 -0.04 2.03 2.07 1dpkA8 PRO 11 HD2 -0.02 -0.17 -0.92 -0.04 3.68 2.52 1dpkA8 PRO 11 HD3 -0.03 0.05 -0.08 -0.04 3.65 3.56 1dpkA8 LEU 12 H -0.00 0.17 -0.08 -0.55 8.37 7.91 1dpkA8 LEU 12 HA 0.00 -0.08 0.34 -0.75 4.35 3.86 1dpkA8 LEU 12 HB2 0.01 0.08 0.25 -0.04 1.64 1.93 1dpkA8 LEU 12 HB3 0.01 -0.14 0.28 -0.04 1.64 1.75 1dpkA8 LEU 12 HG 0.01 -0.05 0.06 -0.04 1.64 1.61 1dpkA8 LEU 12 HD13 0.01 -0.03 0.02 -0.04 0.93 0.89 1dpkA8 LEU 12 HD23 0.01 -0.01 -0.16 -0.04 0.89 0.68 1dpkA8 GLU 13 H 0.01 0.18 0.11 -0.55 8.60 8.35 1dpkA8 GLU 13 HA 0.00 0.10 0.79 -0.75 4.29 4.43 1dpkA8 GLU 13 HB2 0.01 -0.04 -0.16 -0.04 2.09 1.86 1dpkA8 GLU 13 HB3 0.01 -0.03 0.01 -0.04 1.99 1.94 1dpkA8 GLU 13 HG2 0.01 -0.05 0.10 -0.04 2.34 2.36 1dpkA8 GLU 13 HG3 0.01 0.03 0.09 -0.04 2.34 2.42 1dpkA8 GLU 14 H 0.00 0.06 0.05 -0.55 8.60 8.17 1dpkA8 GLU 14 HA 0.01 0.27 0.60 -0.75 4.29 4.41 1dpkA8 GLU 14 HB2 0.00 -0.03 0.18 -0.04 2.09 2.21 1dpkA8 GLU 14 HB3 0.00 0.02 0.10 -0.04 1.99 2.07 1dpkA8 GLU 14 HG2 0.00 -0.05 0.14 -0.04 2.34 2.40 1dpkA8 GLU 14 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 1dpkA8 ASP 15 H 0.02 0.52 -0.29 -0.55 8.40 8.10 1dpkA8 ASP 15 HA 0.01 0.12 0.63 -0.75 4.63 4.63 1dpkA8 ASP 15 HB2 0.02 0.07 -0.17 -0.04 2.71 2.59 1dpkA8 ASP 15 HB3 0.06 -0.16 0.04 -0.04 2.70 2.60 1dpkA8 ASP 16 H 0.07 0.04 -0.00 -0.55 8.40 7.96 1dpkA8 ASP 16 HA 0.10 0.03 0.35 -0.75 4.63 4.35 1dpkA8 ASP 16 HB2 0.28 -0.07 0.03 -0.04 2.71 2.91 1dpkA8 ASP 16 HB3 0.04 0.04 0.02 -0.04 2.70 2.76 1dpkA8 GLU 17 H 0.06 0.04 0.09 -0.55 8.60 8.25 1dpkA8 GLU 17 HA 0.02 0.02 0.33 -0.75 4.29 3.91 1dpkA8 GLU 17 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 1dpkA8 GLU 17 HB3 0.01 0.04 -0.08 -0.04 1.99 1.92 1dpkA8 GLU 17 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 1dpkA8 GLU 17 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 1dpkA8 GLU 18 H 0.01 0.10 0.13 -0.55 8.60 8.29 1dpkA8 GLU 18 HA -0.00 0.12 0.31 -0.75 4.29 3.96 1dpkA8 GLU 18 HB2 0.00 -0.13 0.15 -0.04 2.09 2.07 1dpkA8 GLU 18 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.91 1dpkA8 GLU 18 HG2 0.00 -0.03 0.03 -0.04 2.34 2.30 1dpkA8 GLU 18 HG3 -0.00 0.10 0.01 -0.04 2.34 2.42 1dpkA8 GLY 19 H 0.00 0.05 -0.16 -0.55 8.43 7.77 1dpkA8 GLY 19 HA2 -0.00 0.05 0.24 -0.51 4.01 3.78 1dpkA8 GLY 19 HA3 -0.00 0.13 0.54 -0.51 4.01 4.16 1dpkA8 GLU 20 H -0.00 0.11 -0.09 -0.55 8.60 8.07 1dpkA8 GLU 20 HA -0.00 0.05 0.18 -0.75 4.29 3.77 1dpkA8 GLU 20 HB2 0.00 -0.02 -0.04 -0.04 2.09 1.99 1dpkA8 GLU 20 HB3 0.00 0.11 -0.42 -0.04 1.99 1.65 1dpkA8 GLU 20 HG2 0.00 -0.02 0.01 -0.04 2.34 2.30 1dpkA8 GLU 20 HG3 -0.00 0.06 0.09 -0.04 2.34 2.45