============================================================================= 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 4.446 -1.530 -3.946 -99.200 -91.000 PHE 12 1.000 -1.633 -3.242 -1.340 -99.200 -91.000 PHE 21 1.000 -6.752 -4.424 -0.049 -99.200 -91.000 PHE 25 1.000 -4.207 0.280 3.866 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6rA20 GLY 1 HA2 -0.05 -0.02 0.15 -0.51 4.01 3.58 2k6rA20 GLY 1 HA3 -0.04 -0.03 0.12 -0.51 4.01 3.55 2k6rA20 GLN 2 H -0.07 0.19 0.05 -0.55 8.47 8.09 2k6rA20 GLN 2 HA -0.08 0.00 0.47 -0.75 4.36 4.01 2k6rA20 GLN 2 HB2 -0.05 -0.01 0.11 -0.04 2.15 2.17 2k6rA20 GLN 2 HB3 -0.07 -0.03 0.13 -0.04 2.02 2.01 2k6rA20 GLN 2 HG2 -0.07 0.12 -0.23 -0.04 2.40 2.18 2k6rA20 GLN 2 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.32 2k6rA20 GLN 2 HE21 -0.01 -0.01 -0.01 -0.04 6.97 6.90 2k6rA20 GLN 2 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.63 2k6rA20 GLN 3 H -0.11 0.10 0.22 -0.55 8.47 8.14 2k6rA20 GLN 3 HA -0.50 0.05 0.43 -0.75 4.36 3.59 2k6rA20 GLN 3 HB2 -0.07 -0.04 0.05 -0.04 2.15 2.05 2k6rA20 GLN 3 HB3 -0.08 0.03 0.03 -0.04 2.02 1.95 2k6rA20 GLN 3 HG2 -0.11 0.02 0.03 -0.04 2.40 2.30 2k6rA20 GLN 3 HG3 -0.09 0.06 0.15 -0.04 2.39 2.47 2k6rA20 GLN 3 HE21 -0.03 0.02 0.02 -0.04 6.97 6.95 2k6rA20 GLN 3 HE22 -0.01 -0.02 0.01 -0.04 7.69 7.63 2k6rA20 TYR 4 H -1.10 0.12 0.16 -0.55 8.29 6.91 2k6rA20 TYR 4 HA 0.02 0.00 0.47 -0.75 4.56 4.30 2k6rA20 TYR 4 HB2 0.07 0.05 0.06 -0.04 3.06 3.19 2k6rA20 TYR 4 HB3 0.06 -0.01 0.10 -0.04 2.98 3.09 2k6rA20 TYR 4 HD2 0.04 0.00 0.09 -0.04 7.15 7.24 2k6rA20 TYR 4 HE2 0.04 -0.03 0.02 -0.04 6.85 6.84 2k6rA20 THR 5 H 0.08 -0.00 0.23 -0.55 8.28 8.04 2k6rA20 THR 5 HA 0.07 0.20 0.77 -0.75 4.39 4.67 2k6rA20 THR 5 HB 0.03 -0.00 0.02 -0.04 4.32 4.32 2k6rA20 THR 5 HG23 0.01 0.08 -0.18 -0.04 1.22 1.10 2k6rA20 ALA 6 H 0.06 -0.08 0.09 -0.55 8.40 7.93 2k6rA20 ALA 6 HA 0.03 0.24 0.64 -0.75 4.34 4.50 2k6rA20 ALA 6 HB3 0.02 0.03 0.04 -0.04 1.41 1.45 2k6rA20 ILE 8 H 0.08 0.12 -0.09 -0.55 8.25 7.81 2k6rA20 ILE 8 HA -0.03 -0.11 0.49 -0.75 4.18 3.78 2k6rA20 ILE 8 HB 0.15 0.21 0.04 -0.04 1.89 2.25 2k6rA20 ILE 8 HG12 0.24 -0.04 0.07 -0.04 1.49 1.73 2k6rA20 ILE 8 HG13 0.10 -0.07 0.13 -0.04 1.21 1.33 2k6rA20 ILE 8 HG23 0.02 -0.02 0.04 -0.04 0.93 0.93 2k6rA20 ILE 8 HD13 0.08 -0.02 0.00 -0.04 0.88 0.90 2k6rA20 LYS 9 H -0.02 0.14 0.18 -0.55 8.42 8.17 2k6rA20 LYS 9 HA 0.02 0.14 0.64 -0.75 4.32 4.36 2k6rA20 LYS 9 HB2 0.00 0.08 0.05 -0.04 1.87 1.96 2k6rA20 LYS 9 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.83 2k6rA20 LYS 9 HG2 0.00 -0.00 -0.17 -0.04 1.46 1.25 2k6rA20 LYS 9 HG3 0.01 0.01 0.03 -0.04 1.46 1.47 2k6rA20 LYS 9 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2k6rA20 LYS 9 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2k6rA20 LYS 9 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 2k6rA20 LYS 9 HE3 0.00 -0.01 -0.02 -0.04 2.99 2.91 2k6rA20 GLY 10 H 0.00 0.19 0.04 -0.55 8.43 8.12 2k6rA20 GLY 10 HA2 -0.01 0.00 0.34 -0.51 4.01 3.83 2k6rA20 GLY 10 HA3 -0.01 0.13 0.48 -0.51 4.01 4.10 2k6rA20 ARG 11 H -0.00 0.15 -1.20 -0.55 8.46 6.86 2k6rA20 ARG 11 HA -0.11 0.13 0.74 -0.75 4.34 4.34 2k6rA20 ARG 11 HB2 0.05 -0.02 0.01 -0.04 1.90 1.89 2k6rA20 ARG 11 HB3 -0.10 -0.00 -0.04 -0.04 1.80 1.61 2k6rA20 ARG 11 HG2 -0.02 0.07 -0.15 -0.04 1.67 1.52 2k6rA20 ARG 11 HG3 -0.00 -0.02 -0.48 -0.04 1.67 1.13 2k6rA20 ARG 11 HD2 0.05 -0.00 -0.06 -0.04 3.22 3.16 2k6rA20 ARG 11 HD3 0.08 -0.01 -0.05 -0.04 3.22 3.20 2k6rA20 THR 12 H -0.15 0.14 -0.02 -0.55 8.28 7.70 2k6rA20 THR 12 HA -0.07 0.19 0.75 -0.75 4.39 4.50 2k6rA20 THR 12 HB -0.08 0.02 -0.07 -0.04 4.32 4.15 2k6rA20 THR 12 HG23 0.07 0.02 -0.03 -0.04 1.22 1.23 2k6rA20 PHE 13 H -0.52 0.18 0.11 -0.55 8.34 7.56 2k6rA20 PHE 13 HA -0.23 0.12 0.80 -0.75 4.62 4.55 2k6rA20 PHE 13 HB2 -0.54 0.01 0.01 -0.04 3.15 2.59 2k6rA20 PHE 13 HB3 -0.21 0.03 -0.14 -0.04 3.06 2.70 2k6rA20 PHE 13 HD2 -0.32 -0.09 -0.15 -0.04 7.28 6.68 2k6rA20 PHE 13 HE2 -0.46 0.09 -0.15 -0.04 7.38 6.82 2k6rA20 PHE 13 HZ 0.28 0.03 -0.08 -0.04 7.32 7.50 2k6rA20 ARG 14 H -0.06 0.14 0.12 -0.55 8.46 8.11 2k6rA20 ARG 14 HA 0.11 0.17 0.57 -0.75 4.34 4.43 2k6rA20 ARG 14 HB2 0.03 0.05 0.07 -0.04 1.90 2.00 2k6rA20 ARG 14 HB3 -0.01 0.04 0.09 -0.04 1.80 1.87 2k6rA20 ARG 14 HG2 -0.01 -0.19 0.18 -0.04 1.67 1.60 2k6rA20 ARG 14 HG3 0.02 0.03 -0.13 -0.04 1.67 1.54 2k6rA20 ARG 14 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 2k6rA20 ARG 14 HD3 -0.00 0.04 0.01 -0.04 3.22 3.22 2k6rA20 ASN 15 H 0.05 0.04 0.06 -0.55 8.53 8.13 2k6rA20 ASN 15 HA 0.08 0.24 0.84 -0.75 4.76 5.16 2k6rA20 ASN 15 HB2 0.04 -0.15 0.05 -0.04 2.88 2.77 2k6rA20 ASN 15 HB3 0.03 0.15 0.06 -0.04 2.79 2.99 2k6rA20 ASN 15 HD21 0.01 0.08 0.03 -0.04 7.03 7.11 2k6rA20 ASN 15 HD22 -0.00 0.07 0.05 -0.04 7.74 7.82 2k6rA20 GLU 16 H 0.09 0.31 0.13 -0.55 8.60 8.58 2k6rA20 GLU 16 HA 0.05 0.09 0.37 -0.75 4.29 4.05 2k6rA20 GLU 16 HB2 0.04 0.01 0.08 -0.04 2.09 2.19 2k6rA20 GLU 16 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 2k6rA20 GLU 16 HG2 0.07 0.08 0.03 -0.04 2.34 2.48 2k6rA20 GLU 16 HG3 0.23 0.02 0.01 -0.04 2.34 2.55 2k6rA20 LYS 17 H 0.03 0.04 -0.42 -0.55 8.42 7.52 2k6rA20 LYS 17 HA 0.01 0.12 0.36 -0.75 4.32 4.05 2k6rA20 LYS 17 HB2 0.02 0.02 0.08 -0.04 1.87 1.95 2k6rA20 LYS 17 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 2k6rA20 LYS 17 HG2 0.02 0.01 -0.11 -0.04 1.46 1.34 2k6rA20 LYS 17 HG3 0.01 0.03 0.04 -0.04 1.46 1.50 2k6rA20 LYS 17 HD2 0.02 -0.02 -0.02 -0.04 1.69 1.63 2k6rA20 LYS 17 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2k6rA20 LYS 17 HE2 0.01 0.02 0.00 -0.04 2.99 2.99 2k6rA20 LYS 17 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2k6rA20 GLU 18 H 0.03 0.19 -0.19 -0.55 8.60 8.09 2k6rA20 GLU 18 HA 0.05 0.10 0.48 -0.75 4.29 4.16 2k6rA20 GLU 18 HB2 0.08 0.04 0.13 -0.04 2.09 2.30 2k6rA20 GLU 18 HB3 -0.10 0.04 0.04 -0.04 1.99 1.93 2k6rA20 GLU 18 HG2 0.02 -0.07 0.03 -0.04 2.34 2.27 2k6rA20 GLU 18 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 2k6rA20 LEU 19 H -0.08 0.22 -0.36 -0.55 8.37 7.61 2k6rA20 LEU 19 HA -1.04 0.06 0.44 -0.75 4.35 3.05 2k6rA20 LEU 19 HB2 -1.00 -0.03 0.05 -0.04 1.64 0.62 2k6rA20 LEU 19 HB3 -0.26 0.08 0.16 -0.04 1.64 1.58 2k6rA20 LEU 19 HG -0.31 0.00 -0.15 -0.04 1.64 1.14 2k6rA20 LEU 19 HD13 -0.91 -0.00 -0.00 -0.04 0.93 -0.02 2k6rA20 LEU 19 HD23 -0.05 0.00 -0.02 -0.04 0.89 0.78 2k6rA20 ARG 20 H -0.09 0.61 -0.14 -0.55 8.46 8.29 2k6rA20 ARG 20 HA -0.07 0.03 0.39 -0.75 4.34 3.94 2k6rA20 ARG 20 HB2 -0.03 -0.00 0.11 -0.04 1.90 1.94 2k6rA20 ARG 20 HB3 -0.02 0.12 0.14 -0.04 1.80 2.00 2k6rA20 ARG 20 HG2 -0.02 0.01 -0.12 -0.04 1.67 1.49 2k6rA20 ARG 20 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.65 2k6rA20 ARG 20 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2k6rA20 ARG 20 HD3 -0.01 -0.00 -0.01 -0.04 3.22 3.16 2k6rA20 ASP 21 H -0.00 0.28 -0.38 -0.55 8.40 7.76 2k6rA20 ASP 21 HA -0.01 0.09 0.53 -0.75 4.63 4.48 2k6rA20 ASP 21 HB2 0.06 0.01 0.11 -0.04 2.71 2.84 2k6rA20 ASP 21 HB3 0.19 0.07 0.20 -0.04 2.70 3.12 2k6rA20 PHE 22 H 0.27 0.69 0.09 -0.55 8.34 8.83 2k6rA20 PHE 22 HA -0.28 0.02 0.38 -0.75 4.62 3.98 2k6rA20 PHE 22 HB2 -0.09 0.06 0.17 -0.04 3.15 3.25 2k6rA20 PHE 22 HB3 -0.23 -0.02 0.02 -0.04 3.06 2.80 2k6rA20 PHE 22 HD2 0.22 -0.01 0.03 -0.04 7.28 7.48 2k6rA20 PHE 22 HE2 0.05 -0.01 -0.01 -0.04 7.38 7.37 2k6rA20 PHE 22 HZ 0.02 -0.01 -0.01 -0.04 7.32 7.29 2k6rA20 ILE 23 H -0.21 0.37 -0.78 -0.55 8.25 7.08 2k6rA20 ILE 23 HA -0.42 -0.03 0.46 -0.75 4.18 3.44 2k6rA20 ILE 23 HB -0.11 0.17 0.17 -0.04 1.89 2.08 2k6rA20 ILE 23 HG12 0.11 -0.07 0.03 -0.04 1.49 1.52 2k6rA20 ILE 23 HG13 -0.07 0.01 0.01 -0.04 1.21 1.12 2k6rA20 ILE 23 HG23 -0.02 -0.02 -0.11 -0.04 0.93 0.73 2k6rA20 ILE 23 HD13 -0.03 -0.04 -0.11 -0.04 0.88 0.66 2k6rA20 GLU 24 H -0.16 0.34 -0.27 -0.55 8.60 7.97 2k6rA20 GLU 24 HA -0.07 -0.01 0.37 -0.75 4.29 3.83 2k6rA20 GLU 24 HB2 -0.06 -0.08 0.13 -0.04 2.09 2.04 2k6rA20 GLU 24 HB3 -0.07 0.06 0.28 -0.04 1.99 2.22 2k6rA20 GLU 24 HG2 -0.14 0.08 -0.06 -0.04 2.34 2.18 2k6rA20 GLU 24 HG3 -0.08 -0.05 -0.23 -0.04 2.34 1.94 2k6rA20 LYS 25 H -0.34 0.20 -0.62 -0.55 8.42 7.11 2k6rA20 LYS 25 HA -0.11 0.04 0.50 -0.75 4.32 3.99 2k6rA20 LYS 25 HB2 -0.47 0.16 0.17 -0.04 1.87 1.68 2k6rA20 LYS 25 HB3 -0.13 -0.06 0.00 -0.04 1.79 1.56 2k6rA20 LYS 25 HG2 -0.19 -0.01 -0.03 -0.04 1.46 1.19 2k6rA20 LYS 25 HG3 -0.31 0.04 -0.01 -0.04 1.46 1.14 2k6rA20 LYS 25 HD2 -0.70 -0.02 0.02 -0.04 1.69 0.95 2k6rA20 LYS 25 HD3 -0.27 -0.01 -0.01 -0.04 1.68 1.35 2k6rA20 LYS 25 HE2 -0.38 -0.02 -0.07 -0.04 2.99 2.48 2k6rA20 LYS 25 HE3 -0.44 -0.03 -0.03 -0.04 2.99 2.46 2k6rA20 PHE 26 H -0.62 0.43 -0.01 -0.55 8.34 7.59 2k6rA20 PHE 26 HA 0.00 -0.01 0.28 -0.75 4.62 4.13 2k6rA20 PHE 26 HB2 0.01 0.07 0.15 -0.04 3.15 3.34 2k6rA20 PHE 26 HB3 0.02 -0.08 0.11 -0.04 3.06 3.07 2k6rA20 PHE 26 HD2 0.02 -0.04 -0.02 -0.04 7.28 7.19 2k6rA20 PHE 26 HE2 0.07 -0.05 -0.05 -0.04 7.38 7.30 2k6rA20 PHE 26 HZ 0.46 -0.05 -0.05 -0.04 7.32 7.64 2k6rA20 GLY 28 H 0.04 -0.05 -0.01 -0.55 8.43 7.87 2k6rA20 GLY 28 HA2 0.01 -0.09 0.31 -0.51 4.01 3.73 2k6rA20 GLY 28 HA3 0.01 0.02 0.01 -0.51 4.01 3.55 2k6rA20 ARG 29 H 0.03 0.32 0.18 -0.55 8.46 8.45 2k6rA20 ARG 29 HA 0.01 0.09 0.31 -0.75 4.34 4.01 2k6rA20 ARG 29 HB2 0.03 0.03 0.16 -0.04 1.90 2.08 2k6rA20 ARG 29 HB3 0.02 -0.02 0.10 -0.04 1.80 1.86 2k6rA20 ARG 29 HG2 0.03 0.08 0.07 -0.04 1.67 1.81 2k6rA20 ARG 29 HG3 0.02 -0.02 0.05 -0.04 1.67 1.69 2k6rA20 ARG 29 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 2k6rA20 ARG 29 HD3 0.01 0.01 -0.10 -0.04 3.22 3.11