============================================================================= 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 -0.571 -8.882 4.463 -99.200 -91.000 PHE 5 1.000 -0.426 -5.136 -2.429 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dpqA11 LYS 1 HA 0.02 -0.06 0.15 -0.75 4.32 3.68 1dpqA11 LYS 1 HB2 0.02 0.05 -0.02 -0.04 1.87 1.89 1dpqA11 LYS 1 HB3 0.06 -0.16 0.12 -0.04 1.79 1.77 1dpqA11 LYS 1 HG2 0.04 -0.02 0.06 -0.04 1.46 1.50 1dpqA11 LYS 1 HG3 0.02 0.04 0.04 -0.04 1.46 1.51 1dpqA11 LYS 1 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 1dpqA11 LYS 1 HD3 0.04 -0.02 0.03 -0.04 1.68 1.68 1dpqA11 LYS 1 HE2 0.03 -0.01 0.02 -0.04 2.99 2.99 1dpqA11 LYS 1 HE3 0.02 0.02 0.02 -0.04 2.99 3.00 1dpqA11 VAL 2 H 0.16 0.12 0.09 -0.55 8.24 8.06 1dpqA11 VAL 2 HA 0.36 -0.06 0.36 -0.75 4.13 4.03 1dpqA11 VAL 2 HB 0.02 0.01 0.06 -0.04 2.12 2.17 1dpqA11 VAL 2 HG13 -0.01 0.04 -0.26 -0.04 0.97 0.69 1dpqA11 VAL 2 HG23 -0.13 -0.03 0.11 -0.04 0.95 0.86 1dpqA11 GLY 3 H -0.10 0.02 -0.37 -0.55 8.43 7.44 1dpqA11 GLY 3 HA2 -0.01 0.22 0.65 -0.51 4.01 4.36 1dpqA11 GLY 3 HA3 -0.18 0.08 0.24 -0.51 4.01 3.63 1dpqA11 PHE 4 H -0.39 0.05 -0.06 -0.55 8.34 7.40 1dpqA11 PHE 4 HA 0.03 0.08 0.34 -0.75 4.62 4.31 1dpqA11 PHE 4 HB2 0.09 -0.02 0.04 -0.04 3.15 3.21 1dpqA11 PHE 4 HB3 -0.02 0.07 0.03 -0.04 3.06 3.09 1dpqA11 PHE 4 HD2 0.08 -0.02 0.03 -0.04 7.28 7.33 1dpqA11 PHE 4 HE2 0.04 0.02 0.03 -0.04 7.38 7.42 1dpqA11 PHE 4 HZ 0.03 0.06 0.02 -0.04 7.32 7.38 1dpqA11 PHE 5 H 0.68 0.11 -0.34 -0.55 8.34 8.23 1dpqA11 PHE 5 HA 0.07 0.02 0.32 -0.75 4.62 4.28 1dpqA11 PHE 5 HB2 0.07 0.13 0.04 -0.04 3.15 3.35 1dpqA11 PHE 5 HB3 0.04 0.04 -0.03 -0.04 3.06 3.07 1dpqA11 PHE 5 HD2 0.09 -0.06 0.01 -0.04 7.28 7.28 1dpqA11 PHE 5 HE2 0.02 0.01 0.01 -0.04 7.38 7.37 1dpqA11 PHE 5 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 1dpqA11 LYS 6 H 0.18 0.24 -0.38 -0.55 8.42 7.90 1dpqA11 LYS 6 HA 0.08 0.00 0.40 -0.75 4.32 4.04 1dpqA11 LYS 6 HB2 0.05 0.01 0.13 -0.04 1.87 2.02 1dpqA11 LYS 6 HB3 0.02 0.12 0.15 -0.04 1.79 2.04 1dpqA11 LYS 6 HG2 0.01 -0.01 -0.21 -0.04 1.46 1.21 1dpqA11 LYS 6 HG3 0.03 -0.03 0.01 -0.04 1.46 1.42 1dpqA11 LYS 6 HD2 0.00 -0.00 -0.03 -0.04 1.69 1.62 1dpqA11 LYS 6 HD3 0.01 0.01 0.01 -0.04 1.68 1.67 1dpqA11 LYS 6 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.93 1dpqA11 LYS 6 HE3 -0.01 0.03 0.04 -0.04 2.99 3.01 1dpqA11 ARG 7 H 0.04 0.48 -0.07 -0.55 8.46 8.35 1dpqA11 ARG 7 HA 0.00 0.01 0.35 -0.75 4.34 3.95 1dpqA11 ARG 7 HB2 0.04 0.12 0.16 -0.04 1.90 2.17 1dpqA11 ARG 7 HB3 0.01 -0.04 0.04 -0.04 1.80 1.77 1dpqA11 ARG 7 HG2 -0.04 -0.00 0.01 -0.04 1.67 1.60 1dpqA11 ARG 7 HG3 -0.05 0.12 -0.05 -0.04 1.67 1.65 1dpqA11 ARG 7 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 1dpqA11 ARG 7 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.17 1dpqA11 ASN 8 H 0.02 0.46 -0.38 -0.55 8.53 8.09 1dpqA11 ASN 8 HA -0.00 -0.02 0.51 -0.75 4.76 4.49 1dpqA11 ASN 8 HB2 -0.02 0.23 0.21 -0.04 2.88 3.27 1dpqA11 ASN 8 HB3 -0.03 -0.08 -0.02 -0.04 2.79 2.62 1dpqA11 ASN 8 HD21 -0.05 0.25 -0.05 -0.04 7.03 7.14 1dpqA11 ASN 8 HD22 -0.07 -0.08 -0.12 -0.04 7.74 7.43 1dpqA11 ARG 9 H 0.04 0.58 0.11 -0.55 8.46 8.64 1dpqA11 ARG 9 HA 0.02 -0.07 0.36 -0.75 4.34 3.90 1dpqA11 ARG 9 HB2 0.06 0.04 0.14 -0.04 1.90 2.09 1dpqA11 ARG 9 HB3 0.04 0.10 0.05 -0.04 1.80 1.96 1dpqA11 ARG 9 HG2 0.03 0.02 0.01 -0.04 1.67 1.69 1dpqA11 ARG 9 HG3 0.02 -0.03 0.14 -0.04 1.67 1.76 1dpqA11 ARG 9 HD2 0.03 0.03 -0.03 -0.04 3.22 3.20 1dpqA11 ARG 9 HD3 0.04 -0.03 -0.07 -0.04 3.22 3.12 1dpqA11 ALA 10 H 0.02 0.19 -1.42 -0.55 8.40 6.64 1dpqA11 ALA 10 HA 0.01 0.03 0.39 -0.75 4.34 4.02 1dpqA11 ALA 10 HB3 0.00 -0.01 0.13 -0.04 1.41 1.50 1dpqA11 ALA 11 H 0.01 0.37 0.03 -0.55 8.40 8.26 1dpqA11 ALA 11 HA 0.00 0.23 0.83 -0.75 4.34 4.65 1dpqA11 ALA 11 HB3 0.00 -0.01 0.12 -0.04 1.41 1.48 1dpqA11 LEU 12 H 0.01 0.06 -0.34 -0.55 8.37 7.56 1dpqA11 LEU 12 HA 0.01 0.09 0.25 -0.75 4.35 3.94 1dpqA11 LEU 12 HB2 0.01 -0.06 0.18 -0.04 1.64 1.73 1dpqA11 LEU 12 HB3 0.01 0.26 0.29 -0.04 1.64 2.15 1dpqA11 LEU 12 HG 0.00 -0.00 0.06 -0.04 1.64 1.66 1dpqA11 LEU 12 HD13 0.00 -0.12 -0.83 -0.04 0.93 -0.06 1dpqA11 LEU 12 HD23 0.01 -0.01 0.01 -0.04 0.89 0.85 1dpqA11 GLU 13 H 0.01 0.10 0.11 -0.55 8.60 8.27 1dpqA11 GLU 13 HA 0.00 -0.15 -0.21 -0.75 4.29 3.18 1dpqA11 GLU 13 HB2 0.02 -0.06 -0.34 -0.04 2.09 1.67 1dpqA11 GLU 13 HB3 0.01 0.24 0.37 -0.04 1.99 2.57 1dpqA11 GLU 13 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1dpqA11 GLU 13 HG3 0.01 -0.08 -0.01 -0.04 2.34 2.22 1dpqA11 GLU 14 H -0.00 0.06 -0.14 -0.55 8.60 7.97 1dpqA11 GLU 14 HA -0.00 0.13 0.18 -0.75 4.29 3.84 1dpqA11 GLU 14 HB2 -0.00 -0.01 0.13 -0.04 2.09 2.17 1dpqA11 GLU 14 HB3 -0.01 -0.13 0.02 -0.04 1.99 1.84 1dpqA11 GLU 14 HG2 -0.00 0.09 -0.03 -0.04 2.34 2.36 1dpqA11 GLU 14 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 1dpqA11 ASP 15 H -0.01 0.04 -0.14 -0.55 8.40 7.74 1dpqA11 ASP 15 HA -0.03 -0.02 0.27 -0.75 4.63 4.10 1dpqA11 ASP 15 HB2 -0.05 -0.06 -0.08 -0.04 2.71 2.48 1dpqA11 ASP 15 HB3 -0.03 0.34 -0.18 -0.04 2.70 2.79 1dpqA11 ASP 16 H -0.01 0.07 -0.28 -0.55 8.40 7.62 1dpqA11 ASP 16 HA -0.01 0.14 0.40 -0.75 4.63 4.41 1dpqA11 ASP 16 HB2 -0.01 0.11 0.12 -0.04 2.71 2.89 1dpqA11 ASP 16 HB3 -0.01 0.06 0.05 -0.04 2.70 2.75 1dpqA11 GLU 17 H -0.02 0.62 -1.00 -0.55 8.60 7.65 1dpqA11 GLU 17 HA -0.02 0.02 0.21 -0.75 4.29 3.75 1dpqA11 GLU 17 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.04 1dpqA11 GLU 17 HB3 -0.02 0.01 0.03 -0.04 1.99 1.96 1dpqA11 GLU 17 HG2 -0.02 0.05 -0.06 -0.04 2.34 2.26 1dpqA11 GLU 17 HG3 -0.03 -0.03 0.01 -0.04 2.34 2.25 1dpqA11 GLU 18 H -0.01 0.09 -0.30 -0.55 8.60 7.83 1dpqA11 GLU 18 HA -0.01 0.18 0.66 -0.75 4.29 4.37 1dpqA11 GLU 18 HB2 -0.01 -0.02 0.04 -0.04 2.09 2.06 1dpqA11 GLU 18 HB3 -0.01 -0.00 0.01 -0.04 1.99 1.95 1dpqA11 GLU 18 HG2 -0.01 -0.00 -0.07 -0.04 2.34 2.22 1dpqA11 GLU 18 HG3 -0.01 0.03 0.09 -0.04 2.34 2.41 1dpqA11 GLY 19 H -0.01 -0.08 -0.31 -0.55 8.43 7.48 1dpqA11 GLY 19 HA2 -0.00 0.06 0.41 -0.51 4.01 3.96 1dpqA11 GLY 19 HA3 -0.01 -0.07 0.37 -0.51 4.01 3.80 1dpqA11 GLU 20 H -0.01 0.84 -0.69 -0.55 8.60 8.20 1dpqA11 GLU 20 HA -0.00 0.09 0.36 -0.75 4.29 3.97 1dpqA11 GLU 20 HB2 -0.00 -0.07 -0.01 -0.04 2.09 1.97 1dpqA11 GLU 20 HB3 -0.01 0.07 -0.21 -0.04 1.99 1.80 1dpqA11 GLU 20 HG2 -0.01 0.06 -0.61 -0.04 2.34 1.74 1dpqA11 GLU 20 HG3 -0.01 -0.02 -0.04 -0.04 2.34 2.23