============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. TYR 4 0.840 4.987 -1.321 -4.438 -99.200 -91.000 PHE 12 1.000 -1.748 -3.629 -1.452 -99.200 -91.000 PHE 21 1.000 -7.027 -4.422 -0.302 -99.200 -91.000 PHE 25 1.000 -4.331 -0.410 4.130 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6rA18 GLY 1 HA2 0.01 -0.03 0.14 -0.51 4.01 3.63 2k6rA18 GLY 1 HA3 0.01 -0.04 0.12 -0.51 4.01 3.58 2k6rA18 GLN 2 H 0.02 0.19 0.07 -0.55 8.47 8.20 2k6rA18 GLN 2 HA -0.01 -0.00 0.47 -0.75 4.36 4.06 2k6rA18 GLN 2 HB2 0.01 0.02 0.05 -0.04 2.15 2.19 2k6rA18 GLN 2 HB3 0.01 -0.01 0.11 -0.04 2.02 2.09 2k6rA18 GLN 2 HG2 0.06 0.00 -0.18 -0.04 2.40 2.24 2k6rA18 GLN 2 HG3 0.04 -0.03 -0.00 -0.04 2.39 2.36 2k6rA18 GLN 2 HE21 0.10 -0.02 0.08 -0.04 6.97 7.09 2k6rA18 GLN 2 HE22 0.07 0.09 0.02 -0.04 7.69 7.83 2k6rA18 GLN 3 H -0.06 0.07 0.17 -0.55 8.47 8.10 2k6rA18 GLN 3 HA -0.38 0.08 0.52 -0.75 4.36 3.83 2k6rA18 GLN 3 HB2 -0.34 0.01 0.02 -0.04 2.15 1.81 2k6rA18 GLN 3 HB3 -0.19 0.04 0.08 -0.04 2.02 1.90 2k6rA18 GLN 3 HG2 -0.08 -0.07 0.11 -0.04 2.40 2.33 2k6rA18 GLN 3 HG3 -0.09 0.03 -0.23 -0.04 2.39 2.06 2k6rA18 GLN 3 HE21 -0.15 0.02 -0.05 -0.04 6.97 6.74 2k6rA18 GLN 3 HE22 -0.09 -0.01 -0.02 -0.04 7.69 7.53 2k6rA18 TYR 4 H -1.30 0.10 0.13 -0.55 8.29 6.67 2k6rA18 TYR 4 HA 0.03 0.01 0.44 -0.75 4.56 4.28 2k6rA18 TYR 4 HB2 0.08 0.04 0.05 -0.04 3.06 3.18 2k6rA18 TYR 4 HB3 0.05 -0.00 0.10 -0.04 2.98 3.08 2k6rA18 TYR 4 HD2 0.10 0.05 0.06 -0.04 7.15 7.31 2k6rA18 TYR 4 HE2 0.09 0.04 0.07 -0.04 6.85 7.01 2k6rA18 THR 5 H 0.10 -0.00 0.23 -0.55 8.28 8.06 2k6rA18 THR 5 HA 0.04 0.22 0.79 -0.75 4.39 4.68 2k6rA18 THR 5 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 2k6rA18 THR 5 HG23 0.00 0.04 -0.13 -0.04 1.22 1.09 2k6rA18 ALA 6 H 0.07 -0.05 0.10 -0.55 8.40 7.97 2k6rA18 ALA 6 HA 0.03 0.18 0.42 -0.75 4.34 4.22 2k6rA18 ALA 6 HB3 0.04 0.02 0.09 -0.04 1.41 1.52 2k6rA18 ILE 8 H 0.13 0.17 -0.27 -0.55 8.25 7.73 2k6rA18 ILE 8 HA 0.05 -0.08 0.45 -0.75 4.18 3.84 2k6rA18 ILE 8 HB 0.22 0.07 -0.01 -0.04 1.89 2.14 2k6rA18 ILE 8 HG12 0.52 0.01 0.09 -0.04 1.49 2.07 2k6rA18 ILE 8 HG13 0.26 -0.13 0.04 -0.04 1.21 1.34 2k6rA18 ILE 8 HG23 0.29 -0.03 0.02 -0.04 0.93 1.16 2k6rA18 ILE 8 HD13 0.24 -0.09 -0.17 -0.04 0.88 0.81 2k6rA18 LYS 9 H -0.02 0.14 0.06 -0.55 8.42 8.04 2k6rA18 LYS 9 HA 0.01 0.19 0.55 -0.75 4.32 4.31 2k6rA18 LYS 9 HB2 -0.02 0.04 0.10 -0.04 1.87 1.95 2k6rA18 LYS 9 HB3 -0.04 -0.02 0.20 -0.04 1.79 1.89 2k6rA18 LYS 9 HG2 -0.02 -0.01 -0.20 -0.04 1.46 1.19 2k6rA18 LYS 9 HG3 -0.01 0.03 0.00 -0.04 1.46 1.45 2k6rA18 LYS 9 HD2 -0.01 0.01 0.01 -0.04 1.69 1.66 2k6rA18 LYS 9 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 2k6rA18 LYS 9 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2k6rA18 LYS 9 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 2k6rA18 GLY 10 H 0.00 0.30 0.12 -0.55 8.43 8.31 2k6rA18 GLY 10 HA2 -0.03 0.00 0.33 -0.51 4.01 3.80 2k6rA18 GLY 10 HA3 -0.02 0.07 0.39 -0.51 4.01 3.94 2k6rA18 ARG 11 H 0.01 0.14 -1.37 -0.55 8.46 6.68 2k6rA18 ARG 11 HA -0.12 0.10 0.65 -0.75 4.34 4.22 2k6rA18 ARG 11 HB2 0.08 -0.06 0.01 -0.04 1.90 1.89 2k6rA18 ARG 11 HB3 0.16 -0.02 -0.04 -0.04 1.80 1.86 2k6rA18 ARG 11 HG2 0.10 -0.02 -0.02 -0.04 1.67 1.69 2k6rA18 ARG 11 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 2k6rA18 ARG 11 HD2 -0.02 -0.07 -0.29 -0.04 3.22 2.80 2k6rA18 ARG 11 HD3 -0.03 0.12 0.02 -0.04 3.22 3.29 2k6rA18 THR 12 H -0.23 0.24 0.08 -0.55 8.28 7.82 2k6rA18 THR 12 HA 0.19 0.16 0.76 -0.75 4.39 4.75 2k6rA18 THR 12 HB -0.13 -0.03 -0.08 -0.04 4.32 4.04 2k6rA18 THR 12 HG23 -0.12 -0.01 -0.06 -0.04 1.22 0.98 2k6rA18 PHE 13 H 0.50 0.21 0.08 -0.55 8.34 8.58 2k6rA18 PHE 13 HA -0.01 0.14 0.78 -0.75 4.62 4.78 2k6rA18 PHE 13 HB2 0.08 -0.02 -0.09 -0.04 3.15 3.07 2k6rA18 PHE 13 HB3 -0.04 -0.03 -0.03 -0.04 3.06 2.92 2k6rA18 PHE 13 HD2 -0.09 -0.06 -0.15 -0.04 7.28 6.94 2k6rA18 PHE 13 HE2 -0.42 0.11 -0.14 -0.04 7.38 6.90 2k6rA18 PHE 13 HZ 0.38 0.02 -0.13 -0.04 7.32 7.55 2k6rA18 ARG 14 H 0.06 0.18 0.10 -0.55 8.46 8.25 2k6rA18 ARG 14 HA 0.08 0.12 0.41 -0.75 4.34 4.19 2k6rA18 ARG 14 HB2 0.01 0.04 0.13 -0.04 1.90 2.04 2k6rA18 ARG 14 HB3 0.04 -0.06 0.12 -0.04 1.80 1.86 2k6rA18 ARG 14 HG2 0.02 0.00 -0.00 -0.04 1.67 1.65 2k6rA18 ARG 14 HG3 0.04 0.00 -0.02 -0.04 1.67 1.65 2k6rA18 ARG 14 HD2 0.01 0.02 0.02 -0.04 3.22 3.23 2k6rA18 ARG 14 HD3 0.01 0.02 0.05 -0.04 3.22 3.26 2k6rA18 ASN 15 H 0.11 0.05 -0.11 -0.55 8.53 8.03 2k6rA18 ASN 15 HA 0.06 0.23 0.85 -0.75 4.76 5.14 2k6rA18 ASN 15 HB2 0.01 -0.17 0.03 -0.04 2.88 2.72 2k6rA18 ASN 15 HB3 0.03 0.14 0.06 -0.04 2.79 2.98 2k6rA18 ASN 15 HD21 0.02 0.07 0.02 -0.04 7.03 7.10 2k6rA18 ASN 15 HD22 0.02 0.06 0.04 -0.04 7.74 7.82 2k6rA18 GLU 16 H 0.01 0.30 0.15 -0.55 8.60 8.50 2k6rA18 GLU 16 HA -0.09 0.11 0.38 -0.75 4.29 3.93 2k6rA18 GLU 16 HB2 -0.08 0.01 0.11 -0.04 2.09 2.09 2k6rA18 GLU 16 HB3 -0.14 0.03 0.07 -0.04 1.99 1.90 2k6rA18 GLU 16 HG2 -0.41 0.02 0.05 -0.04 2.34 1.95 2k6rA18 GLU 16 HG3 -0.11 0.05 0.07 -0.04 2.34 2.31 2k6rA18 LYS 17 H -0.03 0.04 -0.44 -0.55 8.42 7.44 2k6rA18 LYS 17 HA -0.06 0.11 0.36 -0.75 4.32 3.98 2k6rA18 LYS 17 HB2 -0.02 -0.01 0.08 -0.04 1.87 1.88 2k6rA18 LYS 17 HB3 -0.01 0.01 -0.01 -0.04 1.79 1.74 2k6rA18 LYS 17 HG2 -0.01 0.04 -0.02 -0.04 1.46 1.43 2k6rA18 LYS 17 HG3 -0.02 0.01 0.01 -0.04 1.46 1.41 2k6rA18 LYS 17 HD2 -0.02 0.04 0.01 -0.04 1.69 1.68 2k6rA18 LYS 17 HD3 -0.03 -0.04 0.01 -0.04 1.68 1.58 2k6rA18 LYS 17 HE2 -0.01 0.03 0.00 -0.04 2.99 2.97 2k6rA18 LYS 17 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 2k6rA18 GLU 18 H -0.04 0.21 -0.23 -0.55 8.60 8.00 2k6rA18 GLU 18 HA -0.04 0.08 0.43 -0.75 4.29 4.01 2k6rA18 GLU 18 HB2 0.05 0.07 0.10 -0.04 2.09 2.27 2k6rA18 GLU 18 HB3 -0.12 0.04 0.05 -0.04 1.99 1.92 2k6rA18 GLU 18 HG2 0.00 -0.09 0.05 -0.04 2.34 2.26 2k6rA18 GLU 18 HG3 0.02 0.00 0.06 -0.04 2.34 2.38 2k6rA18 LEU 19 H -0.29 0.21 -0.41 -0.55 8.37 7.33 2k6rA18 LEU 19 HA -1.32 0.07 0.44 -0.75 4.35 2.78 2k6rA18 LEU 19 HB2 -0.82 -0.02 0.03 -0.04 1.64 0.79 2k6rA18 LEU 19 HB3 -0.32 0.08 0.19 -0.04 1.64 1.55 2k6rA18 LEU 19 HG -0.21 0.02 -0.29 -0.04 1.64 1.11 2k6rA18 LEU 19 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.78 2k6rA18 LEU 19 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.70 2k6rA18 ARG 20 H -0.19 0.60 -0.08 -0.55 8.46 8.24 2k6rA18 ARG 20 HA -0.12 0.04 0.38 -0.75 4.34 3.89 2k6rA18 ARG 20 HB2 -0.09 -0.01 0.11 -0.04 1.90 1.87 2k6rA18 ARG 20 HB3 -0.08 0.11 0.13 -0.04 1.80 1.92 2k6rA18 ARG 20 HG2 -0.06 0.01 -0.10 -0.04 1.67 1.48 2k6rA18 ARG 20 HG3 -0.06 -0.01 0.05 -0.04 1.67 1.61 2k6rA18 ARG 20 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 2k6rA18 ARG 20 HD3 -0.04 0.00 -0.02 -0.04 3.22 3.13 2k6rA18 ASP 21 H -0.09 0.31 -0.39 -0.55 8.40 7.68 2k6rA18 ASP 21 HA -0.06 0.09 0.51 -0.75 4.63 4.41 2k6rA18 ASP 21 HB2 0.00 0.01 0.09 -0.04 2.71 2.77 2k6rA18 ASP 21 HB3 0.11 0.07 0.17 -0.04 2.70 3.01 2k6rA18 PHE 22 H 0.09 0.66 0.05 -0.55 8.34 8.60 2k6rA18 PHE 22 HA -0.34 0.03 0.41 -0.75 4.62 3.97 2k6rA18 PHE 22 HB2 -0.45 0.09 0.18 -0.04 3.15 2.93 2k6rA18 PHE 22 HB3 -0.32 -0.02 0.01 -0.04 3.06 2.70 2k6rA18 PHE 22 HD2 0.19 -0.01 0.02 -0.04 7.28 7.44 2k6rA18 PHE 22 HE2 0.12 -0.01 -0.01 -0.04 7.38 7.44 2k6rA18 PHE 22 HZ 0.10 -0.01 -0.01 -0.04 7.32 7.36 2k6rA18 ILE 23 H -0.25 0.43 -0.65 -0.55 8.25 7.22 2k6rA18 ILE 23 HA -0.33 -0.02 0.44 -0.75 4.18 3.51 2k6rA18 ILE 23 HB -0.13 0.16 0.17 -0.04 1.89 2.05 2k6rA18 ILE 23 HG12 0.13 -0.05 0.01 -0.04 1.49 1.54 2k6rA18 ILE 23 HG13 -0.03 0.04 -0.01 -0.04 1.21 1.17 2k6rA18 ILE 23 HG23 -0.03 -0.02 -0.12 -0.04 0.93 0.72 2k6rA18 ILE 23 HD13 -0.04 -0.04 -0.10 -0.04 0.88 0.66 2k6rA18 GLU 24 H -0.19 0.33 -0.29 -0.55 8.60 7.90 2k6rA18 GLU 24 HA -0.09 -0.00 0.39 -0.75 4.29 3.84 2k6rA18 GLU 24 HB2 -0.12 0.17 0.18 -0.04 2.09 2.28 2k6rA18 GLU 24 HB3 -0.08 -0.07 0.08 -0.04 1.99 1.88 2k6rA18 GLU 24 HG2 -0.06 -0.06 0.07 -0.04 2.34 2.25 2k6rA18 GLU 24 HG3 -0.08 0.25 0.19 -0.04 2.34 2.65 2k6rA18 LYS 25 H -0.38 0.19 -0.64 -0.55 8.42 7.04 2k6rA18 LYS 25 HA -0.14 0.03 0.49 -0.75 4.32 3.94 2k6rA18 LYS 25 HB2 -0.39 -0.07 0.08 -0.04 1.87 1.45 2k6rA18 LYS 25 HB3 -0.56 0.13 0.16 -0.04 1.79 1.48 2k6rA18 LYS 25 HG2 -0.05 0.03 -0.15 -0.04 1.46 1.25 2k6rA18 LYS 25 HG3 -0.15 -0.03 0.03 -0.04 1.46 1.27 2k6rA18 LYS 25 HD2 -0.40 -0.04 -0.00 -0.04 1.69 1.20 2k6rA18 LYS 25 HD3 -0.24 -0.00 -0.01 -0.04 1.68 1.39 2k6rA18 LYS 25 HE2 -0.10 -0.04 -0.01 -0.04 2.99 2.80 2k6rA18 LYS 25 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 2k6rA18 PHE 26 H -0.69 0.43 -0.03 -0.55 8.34 7.49 2k6rA18 PHE 26 HA 0.00 0.00 0.27 -0.75 4.62 4.14 2k6rA18 PHE 26 HB2 0.02 0.07 0.14 -0.04 3.15 3.33 2k6rA18 PHE 26 HB3 0.03 -0.07 0.10 -0.04 3.06 3.08 2k6rA18 PHE 26 HD2 0.04 -0.03 -0.02 -0.04 7.28 7.24 2k6rA18 PHE 26 HE2 0.15 -0.05 -0.06 -0.04 7.38 7.38 2k6rA18 PHE 26 HZ 0.51 -0.06 -0.07 -0.04 7.32 7.66 2k6rA18 GLY 28 H 0.02 -0.00 -0.04 -0.55 8.43 7.87 2k6rA18 GLY 28 HA2 -0.01 -0.07 0.23 -0.51 4.01 3.65 2k6rA18 GLY 28 HA3 -0.00 0.02 0.17 -0.51 4.01 3.68 2k6rA18 ARG 29 H 0.01 0.20 0.06 -0.55 8.46 8.17 2k6rA18 ARG 29 HA 0.00 0.24 0.69 -0.75 4.34 4.52 2k6rA18 ARG 29 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 2k6rA18 ARG 29 HB3 0.01 0.01 0.07 -0.04 1.80 1.85 2k6rA18 ARG 29 HG2 0.02 -0.11 -0.25 -0.04 1.67 1.28 2k6rA18 ARG 29 HG3 0.01 0.00 -0.04 -0.04 1.67 1.61 2k6rA18 ARG 29 HD2 0.01 0.14 -0.05 -0.04 3.22 3.28 2k6rA18 ARG 29 HD3 0.01 0.01 -0.04 -0.04 3.22 3.17