============================================================================= 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 3.855 0.762 -4.388 -99.200 -91.000 PHE 12 1.000 -1.338 -2.995 -1.135 -99.200 -91.000 PHE 21 1.000 -6.586 -4.273 0.095 -99.200 -91.000 PHE 25 1.000 -4.189 0.601 3.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6rA1 GLY 1 HA2 -0.04 -0.06 0.17 -0.51 4.01 3.57 2k6rA1 GLY 1 HA3 -0.07 -0.01 0.07 -0.51 4.01 3.49 2k6rA1 GLN 2 H -0.06 0.08 0.04 -0.55 8.47 7.98 2k6rA1 GLN 2 HA -0.07 0.04 0.47 -0.75 4.36 4.04 2k6rA1 GLN 2 HB2 -0.07 -0.04 0.17 -0.04 2.15 2.17 2k6rA1 GLN 2 HB3 -0.06 0.04 0.04 -0.04 2.02 2.00 2k6rA1 GLN 2 HG2 -0.03 0.04 0.03 -0.04 2.40 2.39 2k6rA1 GLN 2 HG3 -0.04 -0.04 0.09 -0.04 2.39 2.36 2k6rA1 GLN 2 HE21 -0.01 -0.01 0.01 -0.04 6.97 6.92 2k6rA1 GLN 2 HE22 -0.02 0.01 0.01 -0.04 7.69 7.66 2k6rA1 GLN 3 H -0.11 0.17 0.27 -0.55 8.47 8.25 2k6rA1 GLN 3 HA -0.50 0.03 0.43 -0.75 4.36 3.57 2k6rA1 GLN 3 HB2 -0.08 0.01 0.05 -0.04 2.15 2.10 2k6rA1 GLN 3 HB3 -0.10 0.07 0.12 -0.04 2.02 2.06 2k6rA1 GLN 3 HG2 -0.06 -0.03 0.14 -0.04 2.40 2.40 2k6rA1 GLN 3 HG3 -0.04 -0.00 -0.21 -0.04 2.39 2.10 2k6rA1 GLN 3 HE21 -0.02 -0.02 0.01 -0.04 6.97 6.90 2k6rA1 GLN 3 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 2k6rA1 TYR 4 H -0.89 0.11 0.17 -0.55 8.29 7.13 2k6rA1 TYR 4 HA 0.02 0.00 0.44 -0.75 4.56 4.28 2k6rA1 TYR 4 HB2 0.09 -0.01 0.16 -0.04 3.06 3.26 2k6rA1 TYR 4 HB3 0.03 -0.01 0.10 -0.04 2.98 3.06 2k6rA1 TYR 4 HD2 0.06 -0.02 0.11 -0.04 7.15 7.26 2k6rA1 TYR 4 HE2 0.03 0.05 -0.06 -0.04 6.85 6.83 2k6rA1 THR 5 H 0.08 0.01 0.23 -0.55 8.28 8.06 2k6rA1 THR 5 HA 0.07 0.20 0.78 -0.75 4.39 4.68 2k6rA1 THR 5 HB 0.02 -0.00 0.03 -0.04 4.32 4.33 2k6rA1 THR 5 HG23 0.01 0.05 -0.14 -0.04 1.22 1.09 2k6rA1 ALA 6 H 0.07 -0.05 0.09 -0.55 8.40 7.96 2k6rA1 ALA 6 HA 0.03 0.21 0.52 -0.75 4.34 4.34 2k6rA1 ALA 6 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2k6rA1 ILE 8 H 0.07 0.17 -0.20 -0.55 8.25 7.74 2k6rA1 ILE 8 HA -0.02 -0.11 0.49 -0.75 4.18 3.78 2k6rA1 ILE 8 HB 0.17 0.16 -0.01 -0.04 1.89 2.16 2k6rA1 ILE 8 HG12 0.33 -0.03 0.06 -0.04 1.49 1.81 2k6rA1 ILE 8 HG13 0.08 -0.10 0.09 -0.04 1.21 1.23 2k6rA1 ILE 8 HG23 -0.01 -0.03 0.03 -0.04 0.93 0.88 2k6rA1 ILE 8 HD13 0.21 -0.04 -0.10 -0.04 0.88 0.91 2k6rA1 LYS 9 H -0.00 0.14 0.13 -0.55 8.42 8.13 2k6rA1 LYS 9 HA 0.03 0.18 0.72 -0.75 4.32 4.49 2k6rA1 LYS 9 HB2 0.01 0.07 0.05 -0.04 1.87 1.96 2k6rA1 LYS 9 HB3 -0.00 -0.02 0.13 -0.04 1.79 1.86 2k6rA1 LYS 9 HG2 0.01 -0.01 -0.20 -0.04 1.46 1.22 2k6rA1 LYS 9 HG3 0.01 0.02 0.04 -0.04 1.46 1.49 2k6rA1 LYS 9 HD2 0.00 0.02 0.01 -0.04 1.69 1.68 2k6rA1 LYS 9 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 2k6rA1 LYS 9 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 2k6rA1 LYS 9 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.91 2k6rA1 GLY 10 H 0.02 0.21 0.05 -0.55 8.43 8.16 2k6rA1 GLY 10 HA2 0.01 -0.00 0.33 -0.51 4.01 3.84 2k6rA1 GLY 10 HA3 0.01 0.14 0.54 -0.51 4.01 4.20 2k6rA1 ARG 11 H 0.04 0.14 -1.01 -0.55 8.46 7.08 2k6rA1 ARG 11 HA -0.05 0.13 0.75 -0.75 4.34 4.41 2k6rA1 ARG 11 HB2 0.11 -0.03 -0.00 -0.04 1.90 1.95 2k6rA1 ARG 11 HB3 -0.03 -0.00 -0.05 -0.04 1.80 1.68 2k6rA1 ARG 11 HG2 0.03 -0.03 -0.57 -0.04 1.67 1.05 2k6rA1 ARG 11 HG3 0.09 -0.01 -0.10 -0.04 1.67 1.60 2k6rA1 ARG 11 HD2 -0.02 0.10 0.03 -0.04 3.22 3.29 2k6rA1 ARG 11 HD3 0.03 -0.02 -0.05 -0.04 3.22 3.14 2k6rA1 THR 12 H -0.06 0.14 -0.01 -0.55 8.28 7.79 2k6rA1 THR 12 HA 0.24 0.20 0.74 -0.75 4.39 4.82 2k6rA1 THR 12 HB 0.07 -0.01 -0.08 -0.04 4.32 4.26 2k6rA1 THR 12 HG23 0.14 0.00 0.04 -0.04 1.22 1.36 2k6rA1 PHE 13 H 0.46 0.21 0.13 -0.55 8.34 8.60 2k6rA1 PHE 13 HA -0.03 0.12 0.82 -0.75 4.62 4.78 2k6rA1 PHE 13 HB2 -0.05 0.00 0.04 -0.04 3.15 3.10 2k6rA1 PHE 13 HB3 -0.05 0.01 -0.11 -0.04 3.06 2.87 2k6rA1 PHE 13 HD2 -0.12 -0.09 -0.16 -0.04 7.28 6.87 2k6rA1 PHE 13 HE2 -0.36 0.10 -0.16 -0.04 7.38 6.92 2k6rA1 PHE 13 HZ 0.31 0.03 -0.09 -0.04 7.32 7.52 2k6rA1 ARG 14 H 0.04 0.12 0.14 -0.55 8.46 8.21 2k6rA1 ARG 14 HA 0.10 0.19 0.65 -0.75 4.34 4.53 2k6rA1 ARG 14 HB2 0.01 0.04 0.06 -0.04 1.90 1.97 2k6rA1 ARG 14 HB3 0.02 -0.06 0.12 -0.04 1.80 1.84 2k6rA1 ARG 14 HG2 0.03 -0.02 -0.10 -0.04 1.67 1.54 2k6rA1 ARG 14 HG3 0.02 0.05 0.06 -0.04 1.67 1.76 2k6rA1 ARG 14 HD2 0.00 0.02 0.00 -0.04 3.22 3.21 2k6rA1 ARG 14 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 2k6rA1 ASN 15 H 0.09 0.03 0.10 -0.55 8.53 8.19 2k6rA1 ASN 15 HA 0.08 0.23 0.85 -0.75 4.76 5.17 2k6rA1 ASN 15 HB2 0.04 -0.17 0.05 -0.04 2.88 2.76 2k6rA1 ASN 15 HB3 0.04 0.15 0.08 -0.04 2.79 3.01 2k6rA1 ASN 15 HD21 0.02 -0.08 0.06 -0.04 7.03 6.98 2k6rA1 ASN 15 HD22 -0.01 0.11 0.07 -0.04 7.74 7.88 2k6rA1 GLU 16 H 0.10 0.30 0.14 -0.55 8.60 8.59 2k6rA1 GLU 16 HA -0.04 0.10 0.39 -0.75 4.29 3.99 2k6rA1 GLU 16 HB2 0.16 0.10 0.09 -0.04 2.09 2.40 2k6rA1 GLU 16 HB3 0.05 0.02 0.05 -0.04 1.99 2.07 2k6rA1 GLU 16 HG2 -0.05 -0.03 -0.03 -0.04 2.34 2.19 2k6rA1 GLU 16 HG3 -0.13 0.01 0.06 -0.04 2.34 2.23 2k6rA1 LYS 17 H 0.03 0.05 -0.34 -0.55 8.42 7.61 2k6rA1 LYS 17 HA -0.00 0.12 0.37 -0.75 4.32 4.05 2k6rA1 LYS 17 HB2 0.02 0.04 0.08 -0.04 1.87 1.97 2k6rA1 LYS 17 HB3 0.02 -0.05 0.05 -0.04 1.79 1.77 2k6rA1 LYS 17 HG2 0.02 0.02 -0.22 -0.04 1.46 1.23 2k6rA1 LYS 17 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2k6rA1 LYS 17 HD2 0.01 0.04 -0.02 -0.04 1.69 1.68 2k6rA1 LYS 17 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2k6rA1 LYS 17 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 2k6rA1 LYS 17 HE3 0.01 0.04 -0.01 -0.04 2.99 3.00 2k6rA1 GLU 18 H 0.03 0.16 -0.23 -0.55 8.60 8.02 2k6rA1 GLU 18 HA 0.04 0.10 0.47 -0.75 4.29 4.16 2k6rA1 GLU 18 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 2k6rA1 GLU 18 HB3 0.10 0.05 0.11 -0.04 1.99 2.20 2k6rA1 GLU 18 HG2 -0.41 0.01 -0.12 -0.04 2.34 1.78 2k6rA1 GLU 18 HG3 -0.09 0.01 0.08 -0.04 2.34 2.30 2k6rA1 LEU 19 H -0.03 0.23 -0.27 -0.55 8.37 7.75 2k6rA1 LEU 19 HA -0.79 0.07 0.43 -0.75 4.35 3.29 2k6rA1 LEU 19 HB2 -1.02 -0.02 0.05 -0.04 1.64 0.61 2k6rA1 LEU 19 HB3 -0.40 0.05 0.14 -0.04 1.64 1.39 2k6rA1 LEU 19 HG -0.44 0.02 -0.21 -0.04 1.64 0.97 2k6rA1 LEU 19 HD13 -1.04 0.00 -0.01 -0.04 0.93 -0.16 2k6rA1 LEU 19 HD23 -0.80 -0.00 -0.02 -0.04 0.89 0.03 2k6rA1 ARG 20 H -0.11 0.57 -0.21 -0.55 8.46 8.15 2k6rA1 ARG 20 HA -0.11 0.03 0.39 -0.75 4.34 3.90 2k6rA1 ARG 20 HB2 -0.06 0.01 0.11 -0.04 1.90 1.92 2k6rA1 ARG 20 HB3 -0.03 0.13 0.13 -0.04 1.80 1.99 2k6rA1 ARG 20 HG2 -0.04 0.01 -0.12 -0.04 1.67 1.48 2k6rA1 ARG 20 HG3 -0.05 -0.01 0.05 -0.04 1.67 1.62 2k6rA1 ARG 20 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.12 2k6rA1 ARG 20 HD3 -0.02 -0.00 -0.01 -0.04 3.22 3.15 2k6rA1 ASP 21 H -0.01 0.28 -0.39 -0.55 8.40 7.74 2k6rA1 ASP 21 HA -0.02 0.08 0.52 -0.75 4.63 4.46 2k6rA1 ASP 21 HB2 0.05 0.01 0.11 -0.04 2.71 2.85 2k6rA1 ASP 21 HB3 0.20 0.08 0.20 -0.04 2.70 3.13 2k6rA1 PHE 22 H 0.26 0.68 0.09 -0.55 8.34 8.82 2k6rA1 PHE 22 HA -0.28 0.03 0.40 -0.75 4.62 4.02 2k6rA1 PHE 22 HB2 -0.06 0.05 0.15 -0.04 3.15 3.25 2k6rA1 PHE 22 HB3 -0.25 -0.01 0.01 -0.04 3.06 2.77 2k6rA1 PHE 22 HD2 0.23 -0.01 0.01 -0.04 7.28 7.46 2k6rA1 PHE 22 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.38 2k6rA1 PHE 22 HZ 0.03 -0.01 -0.01 -0.04 7.32 7.29 2k6rA1 ILE 23 H -0.22 0.41 -0.67 -0.55 8.25 7.22 2k6rA1 ILE 23 HA -0.42 -0.03 0.43 -0.75 4.18 3.41 2k6rA1 ILE 23 HB -0.15 0.16 0.18 -0.04 1.89 2.04 2k6rA1 ILE 23 HG12 0.04 -0.06 0.02 -0.04 1.49 1.45 2k6rA1 ILE 23 HG13 -0.15 0.03 0.01 -0.04 1.21 1.06 2k6rA1 ILE 23 HG23 -0.05 -0.02 -0.12 -0.04 0.93 0.70 2k6rA1 ILE 23 HD13 -0.12 -0.04 -0.10 -0.04 0.88 0.58 2k6rA1 GLU 24 H -0.17 0.34 -0.29 -0.55 8.60 7.93 2k6rA1 GLU 24 HA -0.08 -0.01 0.38 -0.75 4.29 3.82 2k6rA1 GLU 24 HB2 -0.10 0.17 0.18 -0.04 2.09 2.30 2k6rA1 GLU 24 HB3 -0.07 -0.07 0.08 -0.04 1.99 1.89 2k6rA1 GLU 24 HG2 -0.05 -0.06 0.07 -0.04 2.34 2.26 2k6rA1 GLU 24 HG3 -0.07 0.25 0.19 -0.04 2.34 2.68 2k6rA1 LYS 25 H -0.36 0.19 -0.65 -0.55 8.42 7.05 2k6rA1 LYS 25 HA -0.13 0.03 0.49 -0.75 4.32 3.96 2k6rA1 LYS 25 HB2 -0.34 -0.07 0.08 -0.04 1.87 1.49 2k6rA1 LYS 25 HB3 -0.51 0.12 0.16 -0.04 1.79 1.52 2k6rA1 LYS 25 HG2 -0.04 0.03 -0.15 -0.04 1.46 1.25 2k6rA1 LYS 25 HG3 -0.13 -0.03 0.03 -0.04 1.46 1.29 2k6rA1 LYS 25 HD2 -0.34 -0.04 -0.01 -0.04 1.69 1.25 2k6rA1 LYS 25 HD3 -0.21 -0.00 -0.02 -0.04 1.68 1.41 2k6rA1 LYS 25 HE2 -0.10 -0.04 -0.02 -0.04 2.99 2.79 2k6rA1 LYS 25 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2k6rA1 PHE 26 H -0.68 0.43 -0.03 -0.55 8.34 7.51 2k6rA1 PHE 26 HA -0.01 0.01 0.25 -0.75 4.62 4.12 2k6rA1 PHE 26 HB2 -0.01 0.06 0.13 -0.04 3.15 3.29 2k6rA1 PHE 26 HB3 0.00 -0.07 0.09 -0.04 3.06 3.04 2k6rA1 PHE 26 HD2 -0.01 -0.03 -0.03 -0.04 7.28 7.17 2k6rA1 PHE 26 HE2 0.03 -0.05 -0.07 -0.04 7.38 7.25 2k6rA1 PHE 26 HZ 0.42 -0.05 -0.07 -0.04 7.32 7.57 2k6rA1 GLY 28 H 0.03 -0.02 -0.03 -0.55 8.43 7.86 2k6rA1 GLY 28 HA2 0.00 -0.15 0.27 -0.51 4.01 3.63 2k6rA1 GLY 28 HA3 0.00 0.05 0.15 -0.51 4.01 3.70 2k6rA1 ARG 29 H 0.01 0.07 0.10 -0.55 8.46 8.10 2k6rA1 ARG 29 HA 0.01 0.11 0.32 -0.75 4.34 4.03 2k6rA1 ARG 29 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 2k6rA1 ARG 29 HB3 0.02 0.24 -0.03 -0.04 1.80 1.98 2k6rA1 ARG 29 HG2 0.03 -0.05 -0.08 -0.04 1.67 1.52 2k6rA1 ARG 29 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 2k6rA1 ARG 29 HD2 0.03 0.08 -0.02 -0.04 3.22 3.27 2k6rA1 ARG 29 HD3 0.02 -0.02 -0.00 -0.04 3.22 3.18