============================================================================= 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 -0.488 -8.543 4.076 -99.200 -91.000 PHE 5 1.000 -1.564 -5.364 -2.968 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpqA9 LYS 1 HA 0.03 -0.04 0.15 -0.75 4.32 3.71 1dpqA9 LYS 1 HB2 0.07 -0.16 0.12 -0.04 1.87 1.86 1dpqA9 LYS 1 HB3 0.04 0.04 0.07 -0.04 1.79 1.89 1dpqA9 LYS 1 HG2 0.01 0.02 -0.00 -0.04 1.46 1.44 1dpqA9 LYS 1 HG3 0.01 0.02 -0.17 -0.04 1.46 1.27 1dpqA9 LYS 1 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1dpqA9 LYS 1 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 1dpqA9 LYS 1 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 1dpqA9 LYS 1 HE3 0.03 -0.03 0.02 -0.04 2.99 2.98 1dpqA9 VAL 2 H 0.17 0.13 0.09 -0.55 8.24 8.08 1dpqA9 VAL 2 HA 0.40 -0.04 0.35 -0.75 4.13 4.07 1dpqA9 VAL 2 HB 0.03 0.01 0.07 -0.04 2.12 2.19 1dpqA9 VAL 2 HG13 -0.04 0.08 -0.19 -0.04 0.97 0.78 1dpqA9 VAL 2 HG23 -0.20 -0.02 0.09 -0.04 0.95 0.79 1dpqA9 GLY 3 H -0.13 -0.01 -0.45 -0.55 8.43 7.29 1dpqA9 GLY 3 HA2 -0.00 0.19 0.79 -0.51 4.01 4.48 1dpqA9 GLY 3 HA3 -0.18 0.08 0.28 -0.51 4.01 3.68 1dpqA9 PHE 4 H -0.44 0.06 -0.02 -0.55 8.34 7.38 1dpqA9 PHE 4 HA 0.03 0.07 0.33 -0.75 4.62 4.29 1dpqA9 PHE 4 HB2 0.02 -0.01 0.01 -0.04 3.15 3.12 1dpqA9 PHE 4 HB3 -0.03 0.16 0.06 -0.04 3.06 3.20 1dpqA9 PHE 4 HD2 0.08 0.01 0.02 -0.04 7.28 7.36 1dpqA9 PHE 4 HE2 0.04 0.01 0.02 -0.04 7.38 7.40 1dpqA9 PHE 4 HZ 0.03 0.03 0.01 -0.04 7.32 7.35 1dpqA9 PHE 5 H 0.66 0.09 -0.49 -0.55 8.34 8.04 1dpqA9 PHE 5 HA 0.07 0.04 0.31 -0.75 4.62 4.29 1dpqA9 PHE 5 HB2 0.06 0.12 0.02 -0.04 3.15 3.30 1dpqA9 PHE 5 HB3 0.04 0.02 -0.04 -0.04 3.06 3.05 1dpqA9 PHE 5 HD2 0.10 -0.06 -0.03 -0.04 7.28 7.25 1dpqA9 PHE 5 HE2 0.04 -0.00 0.00 -0.04 7.38 7.38 1dpqA9 PHE 5 HZ 0.02 0.01 0.00 -0.04 7.32 7.31 1dpqA9 LYS 6 H 0.18 0.32 -0.28 -0.55 8.42 8.08 1dpqA9 LYS 6 HA 0.08 0.02 0.45 -0.75 4.32 4.11 1dpqA9 LYS 6 HB2 0.05 0.01 0.13 -0.04 1.87 2.01 1dpqA9 LYS 6 HB3 0.02 0.06 0.14 -0.04 1.79 1.97 1dpqA9 LYS 6 HG2 0.02 -0.02 -0.20 -0.04 1.46 1.22 1dpqA9 LYS 6 HG3 0.03 -0.02 0.01 -0.04 1.46 1.44 1dpqA9 LYS 6 HD2 0.01 0.02 0.01 -0.04 1.69 1.68 1dpqA9 LYS 6 HD3 -0.00 0.00 -0.03 -0.04 1.68 1.60 1dpqA9 LYS 6 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.93 1dpqA9 LYS 6 HE3 -0.00 0.00 -0.02 -0.04 2.99 2.93 1dpqA9 ARG 7 H 0.03 0.42 -0.04 -0.55 8.46 8.32 1dpqA9 ARG 7 HA 0.01 0.01 0.31 -0.75 4.34 3.91 1dpqA9 ARG 7 HB2 0.05 0.09 0.09 -0.04 1.90 2.09 1dpqA9 ARG 7 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.73 1dpqA9 ARG 7 HG2 -0.04 -0.01 -0.01 -0.04 1.67 1.58 1dpqA9 ARG 7 HG3 -0.06 0.10 -0.11 -0.04 1.67 1.56 1dpqA9 ARG 7 HD2 -0.07 -0.03 -0.07 -0.04 3.22 3.01 1dpqA9 ARG 7 HD3 -0.02 0.02 -0.06 -0.04 3.22 3.12 1dpqA9 ASN 8 H 0.04 0.54 -0.56 -0.55 8.53 8.00 1dpqA9 ASN 8 HA 0.00 0.00 0.43 -0.75 4.76 4.44 1dpqA9 ASN 8 HB2 -0.02 0.18 0.19 -0.04 2.88 3.19 1dpqA9 ASN 8 HB3 -0.03 -0.06 0.01 -0.04 2.79 2.67 1dpqA9 ASN 8 HD21 -0.20 -0.02 -0.04 -0.04 7.03 6.73 1dpqA9 ASN 8 HD22 -0.14 0.03 -0.09 -0.04 7.74 7.50 1dpqA9 ARG 9 H 0.04 0.59 0.12 -0.55 8.46 8.65 1dpqA9 ARG 9 HA 0.02 -0.16 0.40 -0.75 4.34 3.84 1dpqA9 ARG 9 HB2 0.05 0.08 0.17 -0.04 1.90 2.16 1dpqA9 ARG 9 HB3 0.04 0.10 0.07 -0.04 1.80 1.96 1dpqA9 ARG 9 HG2 0.03 0.02 0.03 -0.04 1.67 1.71 1dpqA9 ARG 9 HG3 0.02 -0.07 0.18 -0.04 1.67 1.76 1dpqA9 ARG 9 HD2 0.03 0.01 0.02 -0.04 3.22 3.23 1dpqA9 ARG 9 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1dpqA9 ALA 10 H 0.02 0.25 -1.39 -0.55 8.40 6.74 1dpqA9 ALA 10 HA 0.01 0.00 0.32 -0.75 4.34 3.92 1dpqA9 ALA 10 HB3 0.01 -0.00 0.09 -0.04 1.41 1.46 1dpqA9 ALA 11 H 0.01 0.41 -0.25 -0.55 8.40 8.02 1dpqA9 ALA 11 HA 0.00 0.24 0.85 -0.75 4.34 4.68 1dpqA9 ALA 11 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1dpqA9 LEU 12 H 0.01 0.69 -0.38 -0.55 8.37 8.14 1dpqA9 LEU 12 HA 0.01 0.05 0.33 -0.75 4.35 3.99 1dpqA9 LEU 12 HB2 0.00 0.28 0.03 -0.04 1.64 1.91 1dpqA9 LEU 12 HB3 0.01 -0.02 0.22 -0.04 1.64 1.80 1dpqA9 LEU 12 HG 0.01 -0.01 -0.04 -0.04 1.64 1.55 1dpqA9 LEU 12 HD13 0.01 0.00 0.03 -0.04 0.93 0.93 1dpqA9 LEU 12 HD23 0.01 0.03 -0.18 -0.04 0.89 0.71 1dpqA9 GLU 13 H 0.01 0.22 -0.18 -0.55 8.60 8.10 1dpqA9 GLU 13 HA -0.01 -0.05 -0.05 -0.75 4.29 3.43 1dpqA9 GLU 13 HB2 -0.00 -0.07 -0.19 -0.04 2.09 1.78 1dpqA9 GLU 13 HB3 -0.00 0.20 -0.33 -0.04 1.99 1.82 1dpqA9 GLU 13 HG2 -0.02 0.06 0.10 -0.04 2.34 2.45 1dpqA9 GLU 13 HG3 -0.03 -0.07 0.06 -0.04 2.34 2.27 1dpqA9 GLU 14 H 0.00 0.04 -1.17 -0.55 8.60 6.93 1dpqA9 GLU 14 HA -0.00 0.08 0.31 -0.75 4.29 3.93 1dpqA9 GLU 14 HB2 0.00 -0.01 0.14 -0.04 2.09 2.18 1dpqA9 GLU 14 HB3 -0.00 -0.09 0.09 -0.04 1.99 1.95 1dpqA9 GLU 14 HG2 0.00 0.12 0.12 -0.04 2.34 2.53 1dpqA9 GLU 14 HG3 0.00 -0.06 0.11 -0.04 2.34 2.35 1dpqA9 ASP 15 H -0.00 0.13 -0.03 -0.55 8.40 7.95 1dpqA9 ASP 15 HA -0.01 0.22 0.78 -0.75 4.63 4.87 1dpqA9 ASP 15 HB2 -0.00 0.06 0.07 -0.04 2.71 2.80 1dpqA9 ASP 15 HB3 -0.00 -0.01 0.24 -0.04 2.70 2.88 1dpqA9 ASP 16 H -0.01 0.42 -0.07 -0.55 8.40 8.19 1dpqA9 ASP 16 HA -0.01 0.05 0.34 -0.75 4.63 4.25 1dpqA9 ASP 16 HB2 -0.03 0.11 -0.01 -0.04 2.71 2.73 1dpqA9 ASP 16 HB3 -0.03 0.04 -0.01 -0.04 2.70 2.66 1dpqA9 GLU 17 H -0.00 0.23 -1.35 -0.55 8.60 6.92 1dpqA9 GLU 17 HA -0.01 0.07 0.28 -0.75 4.29 3.89 1dpqA9 GLU 17 HB2 -0.00 -0.01 0.03 -0.04 2.09 2.06 1dpqA9 GLU 17 HB3 0.00 -0.02 0.06 -0.04 1.99 1.99 1dpqA9 GLU 17 HG2 0.00 0.03 -0.19 -0.04 2.34 2.13 1dpqA9 GLU 17 HG3 -0.00 0.00 0.01 -0.04 2.34 2.31 1dpqA9 GLU 18 H 0.01 0.17 -0.11 -0.55 8.60 8.11 1dpqA9 GLU 18 HA 0.02 0.15 0.54 -0.75 4.29 4.24 1dpqA9 GLU 18 HB2 0.01 -0.02 0.07 -0.04 2.09 2.11 1dpqA9 GLU 18 HB3 0.02 0.02 -0.02 -0.04 1.99 1.97 1dpqA9 GLU 18 HG2 0.03 0.02 -0.04 -0.04 2.34 2.31 1dpqA9 GLU 18 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 1dpqA9 GLY 19 H 0.01 -0.03 -0.45 -0.55 8.43 7.41 1dpqA9 GLY 19 HA2 0.08 0.03 0.30 -0.51 4.01 3.92 1dpqA9 GLY 19 HA3 0.02 -0.07 0.22 -0.51 4.01 3.67 1dpqA9 GLU 20 H 0.01 0.06 -1.46 -0.55 8.60 6.67 1dpqA9 GLU 20 HA -0.04 0.04 0.17 -0.75 4.29 3.70 1dpqA9 GLU 20 HB2 0.00 0.07 0.05 -0.04 2.09 2.17 1dpqA9 GLU 20 HB3 -0.02 -0.08 0.04 -0.04 1.99 1.90 1dpqA9 GLU 20 HG2 -0.01 0.22 0.02 -0.04 2.34 2.53 1dpqA9 GLU 20 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.31