============================================================================= 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 5.173 -2.182 -3.848 -99.200 -91.000 PHE 12 1.000 -1.654 -3.129 -1.269 -99.200 -91.000 PHE 21 1.000 -6.754 -4.415 0.116 -99.200 -91.000 PHE 25 1.000 -4.314 0.253 4.018 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6rA8 GLY 1 HA2 -0.05 -0.03 0.14 -0.51 4.01 3.56 2k6rA8 GLY 1 HA3 -0.04 -0.03 0.12 -0.51 4.01 3.54 2k6rA8 GLN 2 H -0.05 0.20 0.06 -0.55 8.47 8.13 2k6rA8 GLN 2 HA -0.05 -0.01 0.47 -0.75 4.36 4.01 2k6rA8 GLN 2 HB2 -0.04 -0.02 0.13 -0.04 2.15 2.18 2k6rA8 GLN 2 HB3 -0.03 0.04 0.01 -0.04 2.02 1.99 2k6rA8 GLN 2 HG2 -0.02 -0.01 0.03 -0.04 2.40 2.36 2k6rA8 GLN 2 HG3 -0.02 0.00 0.03 -0.04 2.39 2.36 2k6rA8 GLN 2 HE21 -0.02 -0.03 0.06 -0.04 6.97 6.94 2k6rA8 GLN 2 HE22 -0.02 0.06 0.05 -0.04 7.69 7.74 2k6rA8 GLN 3 H -0.08 0.07 0.20 -0.55 8.47 8.11 2k6rA8 GLN 3 HA -0.44 0.06 0.43 -0.75 4.36 3.65 2k6rA8 GLN 3 HB2 -0.04 -0.04 0.05 -0.04 2.15 2.08 2k6rA8 GLN 3 HB3 -0.08 0.03 0.03 -0.04 2.02 1.95 2k6rA8 GLN 3 HG2 -0.14 0.02 0.03 -0.04 2.40 2.27 2k6rA8 GLN 3 HG3 -0.08 0.05 0.12 -0.04 2.39 2.44 2k6rA8 GLN 3 HE21 -0.02 -0.01 0.04 -0.04 6.97 6.94 2k6rA8 GLN 3 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 2k6rA8 TYR 4 H -1.25 0.11 0.14 -0.55 8.29 6.74 2k6rA8 TYR 4 HA 0.03 0.00 0.46 -0.75 4.56 4.30 2k6rA8 TYR 4 HB2 0.07 0.05 -0.01 -0.04 3.06 3.13 2k6rA8 TYR 4 HB3 0.06 0.01 0.11 -0.04 2.98 3.12 2k6rA8 TYR 4 HD2 0.06 0.01 0.10 -0.04 7.15 7.27 2k6rA8 TYR 4 HE2 0.06 -0.01 0.01 -0.04 6.85 6.87 2k6rA8 THR 5 H 0.10 0.00 0.22 -0.55 8.28 8.05 2k6rA8 THR 5 HA 0.09 0.20 0.76 -0.75 4.39 4.68 2k6rA8 THR 5 HB 0.04 -0.00 0.01 -0.04 4.32 4.33 2k6rA8 THR 5 HG23 0.04 0.08 -0.18 -0.04 1.22 1.12 2k6rA8 ALA 6 H 0.07 -0.07 0.08 -0.55 8.40 7.94 2k6rA8 ALA 6 HA 0.03 0.24 0.65 -0.75 4.34 4.50 2k6rA8 ALA 6 HB3 0.03 0.03 0.04 -0.04 1.41 1.46 2k6rA8 ILE 8 H 0.08 0.11 -0.11 -0.55 8.25 7.77 2k6rA8 ILE 8 HA -0.01 -0.10 0.50 -0.75 4.18 3.81 2k6rA8 ILE 8 HB 0.16 0.25 0.08 -0.04 1.89 2.35 2k6rA8 ILE 8 HG12 0.33 -0.05 0.09 -0.04 1.49 1.81 2k6rA8 ILE 8 HG13 0.15 -0.07 0.14 -0.04 1.21 1.39 2k6rA8 ILE 8 HG23 0.09 -0.02 0.05 -0.04 0.93 1.00 2k6rA8 ILE 8 HD13 0.05 -0.01 0.01 -0.04 0.88 0.90 2k6rA8 LYS 9 H -0.02 0.13 0.20 -0.55 8.42 8.17 2k6rA8 LYS 9 HA -0.00 0.13 0.55 -0.75 4.32 4.24 2k6rA8 LYS 9 HB2 -0.00 0.08 0.07 -0.04 1.87 1.98 2k6rA8 LYS 9 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 2k6rA8 LYS 9 HG2 -0.01 -0.00 -0.10 -0.04 1.46 1.31 2k6rA8 LYS 9 HG3 -0.00 0.02 0.06 -0.04 1.46 1.49 2k6rA8 LYS 9 HD2 -0.00 -0.01 0.00 -0.04 1.69 1.64 2k6rA8 LYS 9 HD3 -0.00 0.03 0.02 -0.04 1.68 1.68 2k6rA8 LYS 9 HE2 -0.01 0.00 -0.01 -0.04 2.99 2.93 2k6rA8 LYS 9 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 2k6rA8 GLY 10 H -0.02 0.17 0.06 -0.55 8.43 8.09 2k6rA8 GLY 10 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.81 2k6rA8 GLY 10 HA3 -0.03 0.10 0.39 -0.51 4.01 3.96 2k6rA8 ARG 11 H -0.04 0.21 -1.48 -0.55 8.46 6.59 2k6rA8 ARG 11 HA -0.16 0.11 0.74 -0.75 4.34 4.28 2k6rA8 ARG 11 HB2 0.00 -0.01 0.02 -0.04 1.90 1.87 2k6rA8 ARG 11 HB3 -0.15 -0.02 -0.05 -0.04 1.80 1.54 2k6rA8 ARG 11 HG2 -0.04 0.08 -0.15 -0.04 1.67 1.51 2k6rA8 ARG 11 HG3 -0.02 0.00 -0.40 -0.04 1.67 1.22 2k6rA8 ARG 11 HD2 0.10 -0.02 -0.05 -0.04 3.22 3.22 2k6rA8 ARG 11 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.18 2k6rA8 THR 12 H -0.24 0.15 -0.02 -0.55 8.28 7.62 2k6rA8 THR 12 HA -0.24 0.19 0.79 -0.75 4.39 4.37 2k6rA8 THR 12 HB -0.44 0.01 -0.09 -0.04 4.32 3.76 2k6rA8 THR 12 HG23 -0.30 0.02 -0.06 -0.04 1.22 0.85 2k6rA8 PHE 13 H -0.35 0.18 0.10 -0.55 8.34 7.72 2k6rA8 PHE 13 HA -0.18 0.12 0.78 -0.75 4.62 4.59 2k6rA8 PHE 13 HB2 -0.08 0.00 -0.00 -0.04 3.15 3.03 2k6rA8 PHE 13 HB3 -0.09 0.05 -0.12 -0.04 3.06 2.86 2k6rA8 PHE 13 HD2 -0.23 -0.07 -0.11 -0.04 7.28 6.83 2k6rA8 PHE 13 HE2 -0.46 0.08 -0.12 -0.04 7.38 6.85 2k6rA8 PHE 13 HZ 0.39 0.03 -0.08 -0.04 7.32 7.62 2k6rA8 ARG 14 H -0.02 0.14 0.13 -0.55 8.46 8.16 2k6rA8 ARG 14 HA 0.12 0.15 0.52 -0.75 4.34 4.38 2k6rA8 ARG 14 HB2 -0.00 0.05 0.09 -0.04 1.90 2.00 2k6rA8 ARG 14 HB3 0.01 -0.06 0.14 -0.04 1.80 1.85 2k6rA8 ARG 14 HG2 0.04 -0.02 -0.13 -0.04 1.67 1.52 2k6rA8 ARG 14 HG3 0.05 0.03 0.06 -0.04 1.67 1.78 2k6rA8 ARG 14 HD2 0.01 0.02 0.01 -0.04 3.22 3.22 2k6rA8 ARG 14 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2k6rA8 ASN 15 H 0.08 0.04 0.03 -0.55 8.53 8.14 2k6rA8 ASN 15 HA 0.07 0.23 0.84 -0.75 4.76 5.14 2k6rA8 ASN 15 HB2 0.03 -0.14 0.05 -0.04 2.88 2.78 2k6rA8 ASN 15 HB3 0.03 0.14 0.06 -0.04 2.79 2.99 2k6rA8 ASN 15 HD21 0.02 0.08 0.03 -0.04 7.03 7.12 2k6rA8 ASN 15 HD22 0.01 0.07 0.05 -0.04 7.74 7.83 2k6rA8 GLU 16 H 0.06 0.30 0.13 -0.55 8.60 8.56 2k6rA8 GLU 16 HA 0.03 0.10 0.38 -0.75 4.29 4.04 2k6rA8 GLU 16 HB2 0.02 0.01 0.08 -0.04 2.09 2.16 2k6rA8 GLU 16 HB3 0.00 0.04 0.06 -0.04 1.99 2.05 2k6rA8 GLU 16 HG2 0.02 0.08 0.03 -0.04 2.34 2.43 2k6rA8 GLU 16 HG3 0.12 0.02 0.01 -0.04 2.34 2.45 2k6rA8 LYS 17 H 0.02 0.04 -0.40 -0.55 8.42 7.53 2k6rA8 LYS 17 HA -0.01 0.12 0.36 -0.75 4.32 4.03 2k6rA8 LYS 17 HB2 0.01 0.02 0.08 -0.04 1.87 1.95 2k6rA8 LYS 17 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 2k6rA8 LYS 17 HG2 0.01 0.01 -0.13 -0.04 1.46 1.31 2k6rA8 LYS 17 HG3 0.00 0.03 0.03 -0.04 1.46 1.49 2k6rA8 LYS 17 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 2k6rA8 LYS 17 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 2k6rA8 LYS 17 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2k6rA8 LYS 17 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94 2k6rA8 GLU 18 H 0.02 0.18 -0.21 -0.55 8.60 8.05 2k6rA8 GLU 18 HA 0.02 0.09 0.46 -0.75 4.29 4.12 2k6rA8 GLU 18 HB2 0.09 0.05 0.13 -0.04 2.09 2.32 2k6rA8 GLU 18 HB3 -0.09 0.04 0.04 -0.04 1.99 1.95 2k6rA8 GLU 18 HG2 0.01 0.05 0.04 -0.04 2.34 2.40 2k6rA8 GLU 18 HG3 0.01 -0.08 0.03 -0.04 2.34 2.27 2k6rA8 LEU 19 H -0.13 0.21 -0.38 -0.55 8.37 7.52 2k6rA8 LEU 19 HA -1.19 0.06 0.43 -0.75 4.35 2.90 2k6rA8 LEU 19 HB2 -1.04 -0.04 0.06 -0.04 1.64 0.59 2k6rA8 LEU 19 HB3 -0.28 0.10 0.18 -0.04 1.64 1.60 2k6rA8 LEU 19 HG -0.28 0.01 -0.18 -0.04 1.64 1.15 2k6rA8 LEU 19 HD13 -0.66 0.00 0.01 -0.04 0.93 0.24 2k6rA8 LEU 19 HD23 -0.04 0.00 -0.01 -0.04 0.89 0.80 2k6rA8 ARG 20 H -0.11 0.58 -0.16 -0.55 8.46 8.21 2k6rA8 ARG 20 HA -0.07 0.03 0.39 -0.75 4.34 3.94 2k6rA8 ARG 20 HB2 -0.04 -0.01 0.11 -0.04 1.90 1.92 2k6rA8 ARG 20 HB3 -0.03 0.14 0.15 -0.04 1.80 2.01 2k6rA8 ARG 20 HG2 -0.03 0.01 -0.13 -0.04 1.67 1.48 2k6rA8 ARG 20 HG3 -0.03 -0.01 0.06 -0.04 1.67 1.65 2k6rA8 ARG 20 HD2 -0.02 -0.03 -0.00 -0.04 3.22 3.14 2k6rA8 ARG 20 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 2k6rA8 ASP 21 H -0.02 0.29 -0.36 -0.55 8.40 7.76 2k6rA8 ASP 21 HA -0.01 0.09 0.52 -0.75 4.63 4.47 2k6rA8 ASP 21 HB2 0.16 0.08 0.20 -0.04 2.71 3.11 2k6rA8 ASP 21 HB3 0.10 -0.01 0.02 -0.04 2.70 2.77 2k6rA8 PHE 22 H 0.22 0.68 0.08 -0.55 8.34 8.77 2k6rA8 PHE 22 HA -0.28 0.02 0.40 -0.75 4.62 4.01 2k6rA8 PHE 22 HB2 -0.10 0.06 0.17 -0.04 3.15 3.24 2k6rA8 PHE 22 HB3 -0.21 -0.01 0.02 -0.04 3.06 2.82 2k6rA8 PHE 22 HD2 0.23 -0.02 0.00 -0.04 7.28 7.46 2k6rA8 PHE 22 HE2 0.06 -0.01 -0.02 -0.04 7.38 7.38 2k6rA8 PHE 22 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 2k6rA8 ILE 23 H -0.20 0.40 -0.68 -0.55 8.25 7.22 2k6rA8 ILE 23 HA -0.33 -0.03 0.45 -0.75 4.18 3.53 2k6rA8 ILE 23 HB -0.10 0.16 0.19 -0.04 1.89 2.09 2k6rA8 ILE 23 HG12 0.12 -0.06 0.03 -0.04 1.49 1.54 2k6rA8 ILE 23 HG13 -0.05 0.02 0.01 -0.04 1.21 1.16 2k6rA8 ILE 23 HG23 -0.01 -0.02 -0.12 -0.04 0.93 0.74 2k6rA8 ILE 23 HD13 -0.03 -0.04 -0.10 -0.04 0.88 0.67 2k6rA8 GLU 24 H -0.15 0.34 -0.28 -0.55 8.60 7.96 2k6rA8 GLU 24 HA -0.07 0.00 0.38 -0.75 4.29 3.86 2k6rA8 GLU 24 HB2 -0.09 0.16 0.18 -0.04 2.09 2.31 2k6rA8 GLU 24 HB3 -0.06 -0.07 0.07 -0.04 1.99 1.90 2k6rA8 GLU 24 HG2 -0.04 -0.05 0.08 -0.04 2.34 2.28 2k6rA8 GLU 24 HG3 -0.05 0.25 0.20 -0.04 2.34 2.70 2k6rA8 LYS 25 H -0.33 0.21 -0.60 -0.55 8.42 7.13 2k6rA8 LYS 25 HA -0.11 0.03 0.50 -0.75 4.32 3.98 2k6rA8 LYS 25 HB2 -0.52 0.16 0.18 -0.04 1.87 1.65 2k6rA8 LYS 25 HB3 -0.17 -0.06 0.01 -0.04 1.79 1.53 2k6rA8 LYS 25 HG2 -0.24 0.04 -0.03 -0.04 1.46 1.19 2k6rA8 LYS 25 HG3 -0.45 -0.07 0.01 -0.04 1.46 0.91 2k6rA8 LYS 25 HD2 -0.16 -0.02 -0.00 -0.04 1.69 1.47 2k6rA8 LYS 25 HD3 -0.12 0.03 -0.03 -0.04 1.68 1.52 2k6rA8 LYS 25 HE2 -0.12 0.00 -0.05 -0.04 2.99 2.77 2k6rA8 LYS 25 HE3 -0.21 -0.03 -0.03 -0.04 2.99 2.68 2k6rA8 PHE 26 H -0.63 0.43 -0.02 -0.55 8.34 7.56 2k6rA8 PHE 26 HA 0.00 -0.00 0.27 -0.75 4.62 4.14 2k6rA8 PHE 26 HB2 0.02 0.07 0.14 -0.04 3.15 3.34 2k6rA8 PHE 26 HB3 0.02 -0.06 0.10 -0.04 3.06 3.08 2k6rA8 PHE 26 HD2 0.03 -0.03 -0.02 -0.04 7.28 7.21 2k6rA8 PHE 26 HE2 0.10 -0.06 -0.06 -0.04 7.38 7.33 2k6rA8 PHE 26 HZ 0.51 -0.05 -0.05 -0.04 7.32 7.68 2k6rA8 GLY 28 H 0.03 0.03 -0.04 -0.55 8.43 7.90 2k6rA8 GLY 28 HA2 0.00 -0.08 0.30 -0.51 4.01 3.72 2k6rA8 GLY 28 HA3 0.01 0.01 0.11 -0.51 4.01 3.63 2k6rA8 ARG 29 H 0.02 0.27 0.06 -0.55 8.46 8.26 2k6rA8 ARG 29 HA 0.01 0.14 0.42 -0.75 4.34 4.15 2k6rA8 ARG 29 HB2 0.02 0.04 0.14 -0.04 1.90 2.05 2k6rA8 ARG 29 HB3 0.01 -0.01 0.09 -0.04 1.80 1.85 2k6rA8 ARG 29 HG2 0.01 0.01 -0.03 -0.04 1.67 1.62 2k6rA8 ARG 29 HG3 0.01 0.02 0.01 -0.04 1.67 1.67 2k6rA8 ARG 29 HD2 0.01 -0.00 0.00 -0.04 3.22 3.19 2k6rA8 ARG 29 HD3 0.01 0.02 0.03 -0.04 3.22 3.24