============================================================================= 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 -9.290 3.002 3.454 -99.200 -91.000 PHE 5 1.000 -4.745 -1.359 4.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpkA4 LYS 1 HA 0.12 -0.02 0.17 -0.75 4.32 3.84 1dpkA4 LYS 1 HB2 0.03 0.03 -0.02 -0.04 1.87 1.87 1dpkA4 LYS 1 HB3 0.23 -0.21 0.04 -0.04 1.79 1.80 1dpkA4 LYS 1 HG2 0.02 0.01 0.04 -0.04 1.46 1.48 1dpkA4 LYS 1 HG3 -0.03 0.04 0.03 -0.04 1.46 1.46 1dpkA4 LYS 1 HD2 -0.30 0.02 -0.00 -0.04 1.69 1.37 1dpkA4 LYS 1 HD3 -0.14 -0.04 -0.02 -0.04 1.68 1.45 1dpkA4 LYS 1 HE2 -0.04 0.00 0.00 -0.04 2.99 2.92 1dpkA4 LYS 1 HE3 -0.07 0.02 0.01 -0.04 2.99 2.90 1dpkA4 VAL 2 H 0.23 0.06 0.09 -0.55 8.24 8.08 1dpkA4 VAL 2 HA 0.48 0.11 0.56 -0.75 4.13 4.52 1dpkA4 VAL 2 HB 0.28 -0.02 0.22 -0.04 2.12 2.55 1dpkA4 VAL 2 HG13 0.17 0.03 -0.10 -0.04 0.97 1.03 1dpkA4 VAL 2 HG23 0.11 0.01 -0.13 -0.04 0.95 0.89 1dpkA4 GLY 3 H 0.31 0.13 0.10 -0.55 8.43 8.42 1dpkA4 GLY 3 HA2 -0.14 0.24 0.83 -0.51 4.01 4.42 1dpkA4 GLY 3 HA3 0.02 0.10 0.36 -0.51 4.01 3.99 1dpkA4 PHE 4 H 0.03 0.09 -0.07 -0.55 8.34 7.84 1dpkA4 PHE 4 HA -0.02 0.24 0.76 -0.75 4.62 4.86 1dpkA4 PHE 4 HB2 0.03 0.07 0.15 -0.04 3.15 3.36 1dpkA4 PHE 4 HB3 0.03 -0.01 -0.14 -0.04 3.06 2.90 1dpkA4 PHE 4 HD2 0.09 -0.15 -0.04 -0.04 7.28 7.14 1dpkA4 PHE 4 HE2 0.09 0.13 -0.12 -0.04 7.38 7.44 1dpkA4 PHE 4 HZ 0.05 0.05 -0.05 -0.04 7.32 7.32 1dpkA4 PHE 5 H -0.52 -0.09 -0.02 -0.55 8.34 7.16 1dpkA4 PHE 5 HA -0.30 0.21 0.85 -0.75 4.62 4.62 1dpkA4 PHE 5 HB2 -0.36 0.08 0.07 -0.04 3.15 2.89 1dpkA4 PHE 5 HB3 -1.04 0.04 -0.17 -0.04 3.06 1.84 1dpkA4 PHE 5 HD2 -0.27 -0.06 -0.24 -0.04 7.28 6.67 1dpkA4 PHE 5 HE2 -0.06 0.02 0.04 -0.04 7.38 7.34 1dpkA4 PHE 5 HZ -0.05 0.05 0.04 -0.04 7.32 7.32 1dpkA4 LYS 6 H -1.54 -0.08 0.04 -0.55 8.42 6.29 1dpkA4 LYS 6 HA -0.43 0.14 0.49 -0.75 4.32 3.78 1dpkA4 LYS 6 HB2 -1.81 0.00 0.13 -0.04 1.87 0.15 1dpkA4 LYS 6 HB3 -0.69 0.02 0.09 -0.04 1.79 1.16 1dpkA4 LYS 6 HG2 -0.23 0.05 0.22 -0.04 1.46 1.46 1dpkA4 LYS 6 HG3 -0.21 0.01 0.11 -0.04 1.46 1.33 1dpkA4 LYS 6 HD2 -0.20 0.00 0.09 -0.04 1.69 1.54 1dpkA4 LYS 6 HD3 -0.10 0.05 0.07 -0.04 1.68 1.67 1dpkA4 LYS 6 HE2 0.00 0.01 0.06 -0.04 2.99 3.02 1dpkA4 LYS 6 HE3 -0.01 -0.06 0.07 -0.04 2.99 2.95 1dpkA4 ARG 7 H -0.23 -0.16 -1.32 -0.55 8.46 6.20 1dpkA4 ARG 7 HA -0.10 0.28 0.79 -0.75 4.34 4.56 1dpkA4 ARG 7 HB2 -0.06 -0.14 -0.08 -0.04 1.90 1.58 1dpkA4 ARG 7 HB3 -0.05 0.08 -0.07 -0.04 1.80 1.71 1dpkA4 ARG 7 HG2 -0.24 -0.40 -0.70 -0.04 1.67 0.30 1dpkA4 ARG 7 HG3 -0.07 0.30 -0.24 -0.04 1.67 1.62 1dpkA4 ARG 7 HD2 -0.12 0.25 -0.12 -0.04 3.22 3.19 1dpkA4 ARG 7 HD3 -0.12 -0.03 -0.11 -0.04 3.22 2.92 1dpkA4 ASN 8 H -0.05 0.00 -0.11 -0.55 8.53 7.83 1dpkA4 ASN 8 HA -0.01 0.13 0.49 -0.75 4.76 4.62 1dpkA4 ASN 8 HB2 0.02 0.04 -0.02 -0.04 2.88 2.88 1dpkA4 ASN 8 HB3 0.02 0.02 0.06 -0.04 2.79 2.85 1dpkA4 ASN 8 HD21 0.07 -0.04 -0.02 -0.04 7.03 7.01 1dpkA4 ASN 8 HD22 0.05 0.98 -0.04 -0.04 7.74 8.68 1dpkA4 ARG 9 H -0.02 0.05 -0.05 -0.55 8.46 7.89 1dpkA4 ARG 9 HA 0.01 0.02 0.54 -0.75 4.34 4.16 1dpkA4 ARG 9 HB2 0.04 0.20 0.27 -0.04 1.90 2.37 1dpkA4 ARG 9 HB3 0.04 -0.07 0.01 -0.04 1.80 1.74 1dpkA4 ARG 9 HG2 0.02 0.00 0.05 -0.04 1.67 1.69 1dpkA4 ARG 9 HG3 0.02 -0.03 0.05 -0.04 1.67 1.67 1dpkA4 ARG 9 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 1dpkA4 ARG 9 HD3 0.01 0.01 0.02 -0.04 3.22 3.21 1dpkA4 PRO 10 HA 0.00 -0.08 0.32 -0.51 4.44 4.18 1dpkA4 PRO 10 HB2 -0.03 0.10 -0.13 -0.04 2.28 2.18 1dpkA4 PRO 10 HB3 -0.02 0.03 -0.09 -0.04 2.02 1.90 1dpkA4 PRO 10 HG2 -0.08 0.12 -0.58 -0.04 2.03 1.46 1dpkA4 PRO 10 HG3 -0.08 -0.06 -0.09 -0.04 2.03 1.77 1dpkA4 PRO 10 HD2 -0.04 -0.26 -0.19 -0.04 3.68 3.15 1dpkA4 PRO 10 HD3 0.02 0.07 0.21 -0.04 3.65 3.91 1dpkA4 PRO 11 HA -0.01 -0.01 0.28 -0.51 4.44 4.19 1dpkA4 PRO 11 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.27 1dpkA4 PRO 11 HB3 -0.01 -0.04 0.05 -0.04 2.02 1.98 1dpkA4 PRO 11 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.05 1dpkA4 PRO 11 HG3 -0.02 0.00 0.09 -0.04 2.03 2.06 1dpkA4 PRO 11 HD2 -0.02 -0.19 -0.99 -0.04 3.68 2.44 1dpkA4 PRO 11 HD3 -0.03 0.05 -0.11 -0.04 3.65 3.52 1dpkA4 LEU 12 H -0.00 0.19 -0.10 -0.55 8.37 7.90 1dpkA4 LEU 12 HA 0.00 -0.09 0.33 -0.75 4.35 3.85 1dpkA4 LEU 12 HB2 0.01 0.12 0.26 -0.04 1.64 1.98 1dpkA4 LEU 12 HB3 0.01 -0.17 0.31 -0.04 1.64 1.74 1dpkA4 LEU 12 HG 0.01 -0.06 0.05 -0.04 1.64 1.60 1dpkA4 LEU 12 HD13 0.01 -0.01 -0.13 -0.04 0.93 0.75 1dpkA4 LEU 12 HD23 0.01 -0.02 0.04 -0.04 0.89 0.88 1dpkA4 GLU 13 H 0.01 0.11 0.11 -0.55 8.60 8.27 1dpkA4 GLU 13 HA 0.00 0.12 0.79 -0.75 4.29 4.45 1dpkA4 GLU 13 HB2 0.00 -0.04 0.01 -0.04 2.09 2.03 1dpkA4 GLU 13 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 1dpkA4 GLU 13 HG2 0.01 0.05 -0.06 -0.04 2.34 2.30 1dpkA4 GLU 13 HG3 0.01 0.01 -0.57 -0.04 2.34 1.74 1dpkA4 GLU 14 H 0.00 0.06 0.06 -0.55 8.60 8.18 1dpkA4 GLU 14 HA 0.00 0.24 0.53 -0.75 4.29 4.31 1dpkA4 GLU 14 HB2 0.00 -0.07 0.20 -0.04 2.09 2.19 1dpkA4 GLU 14 HB3 0.00 -0.02 0.17 -0.04 1.99 2.11 1dpkA4 GLU 14 HG2 0.00 0.14 -0.00 -0.04 2.34 2.43 1dpkA4 GLU 14 HG3 0.00 -0.07 0.05 -0.04 2.34 2.28 1dpkA4 ASP 15 H 0.01 0.56 -0.17 -0.55 8.40 8.25 1dpkA4 ASP 15 HA 0.01 0.11 0.60 -0.75 4.63 4.60 1dpkA4 ASP 15 HB2 0.02 0.08 -0.13 -0.04 2.71 2.64 1dpkA4 ASP 15 HB3 0.05 -0.17 0.06 -0.04 2.70 2.59 1dpkA4 ASP 16 H 0.07 0.04 0.01 -0.55 8.40 7.97 1dpkA4 ASP 16 HA 0.10 0.02 0.34 -0.75 4.63 4.34 1dpkA4 ASP 16 HB2 0.31 -0.06 0.03 -0.04 2.71 2.95 1dpkA4 ASP 16 HB3 0.05 0.03 0.01 -0.04 2.70 2.76 1dpkA4 GLU 17 H 0.07 0.05 0.10 -0.55 8.60 8.27 1dpkA4 GLU 17 HA 0.02 0.05 0.39 -0.75 4.29 4.00 1dpkA4 GLU 17 HB2 0.02 0.03 0.02 -0.04 2.09 2.12 1dpkA4 GLU 17 HB3 0.02 -0.01 0.01 -0.04 1.99 1.95 1dpkA4 GLU 17 HG2 0.03 0.06 0.05 -0.04 2.34 2.43 1dpkA4 GLU 17 HG3 0.05 -0.04 0.12 -0.04 2.34 2.43 1dpkA4 GLU 18 H 0.01 0.13 0.12 -0.55 8.60 8.30 1dpkA4 GLU 18 HA -0.00 0.11 0.30 -0.75 4.29 3.94 1dpkA4 GLU 18 HB2 0.00 -0.13 0.15 -0.04 2.09 2.07 1dpkA4 GLU 18 HB3 -0.00 -0.02 0.01 -0.04 1.99 1.94 1dpkA4 GLU 18 HG2 -0.00 0.07 0.00 -0.04 2.34 2.36 1dpkA4 GLU 18 HG3 0.00 0.09 0.05 -0.04 2.34 2.44 1dpkA4 GLY 19 H 0.00 0.04 -0.15 -0.55 8.43 7.78 1dpkA4 GLY 19 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 1dpkA4 GLY 19 HA3 -0.00 0.18 0.54 -0.51 4.01 4.22 1dpkA4 GLU 20 H -0.00 0.14 -0.08 -0.55 8.60 8.11 1dpkA4 GLU 20 HA -0.00 0.05 0.18 -0.75 4.29 3.77 1dpkA4 GLU 20 HB2 0.00 -0.01 -0.02 -0.04 2.09 2.02 1dpkA4 GLU 20 HB3 0.00 0.07 -0.40 -0.04 1.99 1.62 1dpkA4 GLU 20 HG2 0.00 0.06 0.06 -0.04 2.34 2.42 1dpkA4 GLU 20 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.35