============================================================================= 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 4.837 -1.869 -4.006 -99.200 -91.000 PHE 12 1.000 -1.854 -3.715 -1.153 -99.200 -91.000 PHE 21 1.000 -6.875 -4.400 0.229 -99.200 -91.000 PHE 25 1.000 -4.369 0.064 4.407 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6rA11 GLY 1 HA2 -0.05 -0.01 0.15 -0.51 4.01 3.59 2k6rA11 GLY 1 HA3 -0.04 -0.02 0.12 -0.51 4.01 3.56 2k6rA11 GLN 2 H -0.07 0.20 0.04 -0.55 8.47 8.10 2k6rA11 GLN 2 HA -0.06 0.03 0.46 -0.75 4.36 4.03 2k6rA11 GLN 2 HB2 -0.07 -0.02 0.18 -0.04 2.15 2.20 2k6rA11 GLN 2 HB3 -0.05 0.00 0.01 -0.04 2.02 1.95 2k6rA11 GLN 2 HG2 -0.03 0.02 0.01 -0.04 2.40 2.36 2k6rA11 GLN 2 HG3 -0.04 0.01 0.07 -0.04 2.39 2.39 2k6rA11 GLN 2 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.92 2k6rA11 GLN 2 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 2k6rA11 GLN 3 H -0.10 0.21 0.26 -0.55 8.47 8.30 2k6rA11 GLN 3 HA -0.48 0.02 0.44 -0.75 4.36 3.59 2k6rA11 GLN 3 HB2 -0.05 -0.04 0.11 -0.04 2.15 2.12 2k6rA11 GLN 3 HB3 -0.06 0.03 -0.01 -0.04 2.02 1.94 2k6rA11 GLN 3 HG2 -0.12 -0.01 -0.01 -0.04 2.40 2.21 2k6rA11 GLN 3 HG3 -0.08 0.20 0.13 -0.04 2.39 2.59 2k6rA11 GLN 3 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 2k6rA11 GLN 3 HE22 -0.03 0.01 0.01 -0.04 7.69 7.63 2k6rA11 TYR 4 H -1.30 0.12 0.18 -0.55 8.29 6.74 2k6rA11 TYR 4 HA 0.03 -0.01 0.45 -0.75 4.56 4.27 2k6rA11 TYR 4 HB2 0.07 0.01 0.02 -0.04 3.06 3.12 2k6rA11 TYR 4 HB3 0.05 0.01 0.12 -0.04 2.98 3.12 2k6rA11 TYR 4 HD2 0.05 0.01 0.11 -0.04 7.15 7.27 2k6rA11 TYR 4 HE2 0.04 -0.04 0.01 -0.04 6.85 6.83 2k6rA11 THR 5 H 0.10 0.00 0.23 -0.55 8.28 8.07 2k6rA11 THR 5 HA 0.09 0.20 0.76 -0.75 4.39 4.68 2k6rA11 THR 5 HB 0.04 0.00 0.03 -0.04 4.32 4.35 2k6rA11 THR 5 HG23 0.03 0.05 -0.13 -0.04 1.22 1.13 2k6rA11 ALA 6 H 0.08 -0.06 0.09 -0.55 8.40 7.96 2k6rA11 ALA 6 HA 0.03 0.24 0.61 -0.75 4.34 4.46 2k6rA11 ALA 6 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 2k6rA11 ILE 8 H 0.08 0.11 -0.18 -0.55 8.25 7.71 2k6rA11 ILE 8 HA 0.01 -0.06 0.50 -0.75 4.18 3.87 2k6rA11 ILE 8 HB 0.15 0.25 0.04 -0.04 1.89 2.29 2k6rA11 ILE 8 HG12 0.24 -0.05 0.08 -0.04 1.49 1.72 2k6rA11 ILE 8 HG13 0.10 -0.07 0.09 -0.04 1.21 1.29 2k6rA11 ILE 8 HG23 0.19 -0.02 0.03 -0.04 0.93 1.09 2k6rA11 ILE 8 HD13 -0.10 -0.02 0.02 -0.04 0.88 0.74 2k6rA11 LYS 9 H -0.01 0.17 0.05 -0.55 8.42 8.07 2k6rA11 LYS 9 HA 0.00 0.13 0.58 -0.75 4.32 4.28 2k6rA11 LYS 9 HB2 0.00 0.08 -0.00 -0.04 1.87 1.91 2k6rA11 LYS 9 HB3 -0.02 -0.01 0.07 -0.04 1.79 1.79 2k6rA11 LYS 9 HG2 -0.01 -0.01 -0.19 -0.04 1.46 1.22 2k6rA11 LYS 9 HG3 0.00 0.01 0.03 -0.04 1.46 1.46 2k6rA11 LYS 9 HD2 0.00 0.04 0.00 -0.04 1.69 1.69 2k6rA11 LYS 9 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2k6rA11 LYS 9 HE2 -0.00 -0.02 -0.03 -0.04 2.99 2.90 2k6rA11 LYS 9 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 2k6rA11 GLY 10 H -0.02 0.19 0.05 -0.55 8.43 8.11 2k6rA11 GLY 10 HA2 -0.03 -0.00 0.34 -0.51 4.01 3.81 2k6rA11 GLY 10 HA3 -0.03 0.13 0.47 -0.51 4.01 4.07 2k6rA11 ARG 11 H -0.05 0.17 -1.18 -0.55 8.46 6.85 2k6rA11 ARG 11 HA -0.19 0.13 0.74 -0.75 4.34 4.27 2k6rA11 ARG 11 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.85 2k6rA11 ARG 11 HB3 -0.16 -0.01 -0.05 -0.04 1.80 1.54 2k6rA11 ARG 11 HG2 -0.05 0.07 -0.12 -0.04 1.67 1.52 2k6rA11 ARG 11 HG3 -0.03 -0.02 -0.46 -0.04 1.67 1.12 2k6rA11 ARG 11 HD2 0.10 -0.01 -0.06 -0.04 3.22 3.21 2k6rA11 ARG 11 HD3 0.10 -0.02 -0.05 -0.04 3.22 3.21 2k6rA11 THR 12 H -0.28 0.15 -0.01 -0.55 8.28 7.59 2k6rA11 THR 12 HA -0.31 0.18 0.78 -0.75 4.39 4.29 2k6rA11 THR 12 HB -0.18 0.01 -0.09 -0.04 4.32 4.02 2k6rA11 THR 12 HG23 -0.15 0.02 -0.03 -0.04 1.22 1.02 2k6rA11 PHE 13 H -0.32 0.20 0.09 -0.55 8.34 7.75 2k6rA11 PHE 13 HA -0.17 0.14 0.81 -0.75 4.62 4.65 2k6rA11 PHE 13 HB2 -0.20 -0.01 -0.05 -0.04 3.15 2.84 2k6rA11 PHE 13 HB3 -0.16 -0.03 -0.02 -0.04 3.06 2.81 2k6rA11 PHE 13 HD2 -0.36 -0.05 -0.08 -0.04 7.28 6.74 2k6rA11 PHE 13 HE2 -0.74 0.08 -0.09 -0.04 7.38 6.60 2k6rA11 PHE 13 HZ 0.20 0.03 -0.11 -0.04 7.32 7.41 2k6rA11 ARG 14 H 0.00 0.17 0.11 -0.55 8.46 8.19 2k6rA11 ARG 14 HA 0.11 0.11 0.40 -0.75 4.34 4.20 2k6rA11 ARG 14 HB2 0.02 -0.06 0.16 -0.04 1.90 1.98 2k6rA11 ARG 14 HB3 0.04 0.04 0.03 -0.04 1.80 1.86 2k6rA11 ARG 14 HG2 0.00 0.03 0.04 -0.04 1.67 1.70 2k6rA11 ARG 14 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 2k6rA11 ARG 14 HD2 -0.03 -0.03 -0.13 -0.04 3.22 2.99 2k6rA11 ARG 14 HD3 -0.05 -0.04 0.10 -0.04 3.22 3.20 2k6rA11 ASN 15 H 0.08 0.04 -0.10 -0.55 8.53 8.01 2k6rA11 ASN 15 HA 0.08 0.23 0.85 -0.75 4.76 5.17 2k6rA11 ASN 15 HB2 0.03 -0.16 0.03 -0.04 2.88 2.74 2k6rA11 ASN 15 HB3 0.04 0.14 0.06 -0.04 2.79 2.98 2k6rA11 ASN 15 HD21 0.02 0.07 0.02 -0.04 7.03 7.10 2k6rA11 ASN 15 HD22 0.02 0.07 0.03 -0.04 7.74 7.82 2k6rA11 GLU 16 H 0.10 0.30 0.15 -0.55 8.60 8.60 2k6rA11 GLU 16 HA 0.06 0.10 0.38 -0.75 4.29 4.07 2k6rA11 GLU 16 HB2 0.13 0.10 0.15 -0.04 2.09 2.43 2k6rA11 GLU 16 HB3 0.05 0.02 0.03 -0.04 1.99 2.05 2k6rA11 GLU 16 HG2 0.15 0.02 0.08 -0.04 2.34 2.54 2k6rA11 GLU 16 HG3 0.08 0.07 0.03 -0.04 2.34 2.48 2k6rA11 LYS 17 H 0.02 0.04 -0.44 -0.55 8.42 7.49 2k6rA11 LYS 17 HA -0.02 0.11 0.34 -0.75 4.32 3.99 2k6rA11 LYS 17 HB2 0.00 0.03 0.08 -0.04 1.87 1.93 2k6rA11 LYS 17 HB3 -0.00 -0.04 0.03 -0.04 1.79 1.74 2k6rA11 LYS 17 HG2 -0.01 0.01 -0.16 -0.04 1.46 1.27 2k6rA11 LYS 17 HG3 -0.01 0.03 0.03 -0.04 1.46 1.47 2k6rA11 LYS 17 HD2 0.00 0.04 -0.02 -0.04 1.69 1.67 2k6rA11 LYS 17 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2k6rA11 LYS 17 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2k6rA11 LYS 17 HE3 0.01 0.01 -0.06 -0.04 2.99 2.90 2k6rA11 GLU 18 H -0.03 0.22 -0.22 -0.55 8.60 8.03 2k6rA11 GLU 18 HA -0.05 0.08 0.45 -0.75 4.29 4.02 2k6rA11 GLU 18 HB2 0.03 0.06 0.12 -0.04 2.09 2.25 2k6rA11 GLU 18 HB3 -0.09 0.04 0.05 -0.04 1.99 1.94 2k6rA11 GLU 18 HG2 0.00 -0.08 0.05 -0.04 2.34 2.27 2k6rA11 GLU 18 HG3 0.01 0.00 0.06 -0.04 2.34 2.38 2k6rA11 LEU 19 H -0.30 0.24 -0.32 -0.55 8.37 7.45 2k6rA11 LEU 19 HA -1.38 0.05 0.43 -0.75 4.35 2.70 2k6rA11 LEU 19 HB2 -0.88 -0.03 0.07 -0.04 1.64 0.76 2k6rA11 LEU 19 HB3 -0.26 0.08 0.19 -0.04 1.64 1.60 2k6rA11 LEU 19 HG -0.16 0.03 -0.25 -0.04 1.64 1.22 2k6rA11 LEU 19 HD13 -0.17 0.00 0.02 -0.04 0.93 0.74 2k6rA11 LEU 19 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2k6rA11 ARG 20 H -0.16 0.54 -0.22 -0.55 8.46 8.07 2k6rA11 ARG 20 HA -0.09 0.03 0.40 -0.75 4.34 3.93 2k6rA11 ARG 20 HB2 -0.05 -0.02 0.10 -0.04 1.90 1.89 2k6rA11 ARG 20 HB3 -0.06 0.15 0.14 -0.04 1.80 2.00 2k6rA11 ARG 20 HG2 -0.04 0.01 -0.06 -0.04 1.67 1.53 2k6rA11 ARG 20 HG3 -0.03 -0.01 0.05 -0.04 1.67 1.63 2k6rA11 ARG 20 HD2 -0.02 -0.04 -0.00 -0.04 3.22 3.11 2k6rA11 ARG 20 HD3 -0.02 0.00 -0.03 -0.04 3.22 3.13 2k6rA11 ASP 21 H -0.10 0.30 -0.36 -0.55 8.40 7.69 2k6rA11 ASP 21 HA -0.05 0.08 0.52 -0.75 4.63 4.42 2k6rA11 ASP 21 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 2k6rA11 ASP 21 HB3 0.10 0.09 0.21 -0.04 2.70 3.06 2k6rA11 PHE 22 H 0.06 0.68 0.09 -0.55 8.34 8.62 2k6rA11 PHE 22 HA -0.35 0.03 0.41 -0.75 4.62 3.95 2k6rA11 PHE 22 HB2 -0.52 0.05 0.16 -0.04 3.15 2.79 2k6rA11 PHE 22 HB3 -0.37 -0.00 0.01 -0.04 3.06 2.66 2k6rA11 PHE 22 HD2 0.17 -0.01 0.00 -0.04 7.28 7.40 2k6rA11 PHE 22 HE2 0.10 -0.01 -0.02 -0.04 7.38 7.42 2k6rA11 PHE 22 HZ 0.09 -0.01 -0.02 -0.04 7.32 7.34 2k6rA11 ILE 23 H -0.26 0.41 -0.65 -0.55 8.25 7.19 2k6rA11 ILE 23 HA -0.38 -0.02 0.43 -0.75 4.18 3.45 2k6rA11 ILE 23 HB -0.12 0.14 0.20 -0.04 1.89 2.06 2k6rA11 ILE 23 HG12 0.13 -0.05 0.03 -0.04 1.49 1.55 2k6rA11 ILE 23 HG13 -0.02 0.04 0.01 -0.04 1.21 1.20 2k6rA11 ILE 23 HG23 -0.02 -0.02 -0.12 -0.04 0.93 0.72 2k6rA11 ILE 23 HD13 0.00 -0.04 -0.07 -0.04 0.88 0.73 2k6rA11 GLU 24 H -0.19 0.33 -0.31 -0.55 8.60 7.89 2k6rA11 GLU 24 HA -0.09 0.01 0.39 -0.75 4.29 3.85 2k6rA11 GLU 24 HB2 -0.12 0.17 0.18 -0.04 2.09 2.28 2k6rA11 GLU 24 HB3 -0.08 -0.06 0.08 -0.04 1.99 1.89 2k6rA11 GLU 24 HG2 -0.08 0.19 0.16 -0.04 2.34 2.57 2k6rA11 GLU 24 HG3 -0.06 -0.09 0.08 -0.04 2.34 2.23 2k6rA11 LYS 25 H -0.39 0.19 -0.62 -0.55 8.42 7.04 2k6rA11 LYS 25 HA -0.15 0.02 0.47 -0.75 4.32 3.91 2k6rA11 LYS 25 HB2 -0.41 -0.07 0.10 -0.04 1.87 1.44 2k6rA11 LYS 25 HB3 -0.57 0.12 0.16 -0.04 1.79 1.46 2k6rA11 LYS 25 HG2 -0.21 -0.06 -0.02 -0.04 1.46 1.13 2k6rA11 LYS 25 HG3 -0.08 0.03 -0.06 -0.04 1.46 1.30 2k6rA11 LYS 25 HD2 -0.14 0.03 0.02 -0.04 1.69 1.56 2k6rA11 LYS 25 HD3 -0.25 -0.04 -0.01 -0.04 1.68 1.34 2k6rA11 LYS 25 HE2 -0.10 -0.03 -0.01 -0.04 2.99 2.81 2k6rA11 LYS 25 HE3 -0.12 -0.02 -0.01 -0.04 2.99 2.79 2k6rA11 PHE 26 H -0.73 0.44 -0.04 -0.55 8.34 7.46 2k6rA11 PHE 26 HA -0.01 -0.00 0.26 -0.75 4.62 4.12 2k6rA11 PHE 26 HB2 0.01 0.07 0.13 -0.04 3.15 3.32 2k6rA11 PHE 26 HB3 0.01 -0.07 0.10 -0.04 3.06 3.06 2k6rA11 PHE 26 HD2 0.02 -0.03 -0.02 -0.04 7.28 7.21 2k6rA11 PHE 26 HE2 0.10 -0.06 -0.06 -0.04 7.38 7.32 2k6rA11 PHE 26 HZ 0.39 -0.06 -0.06 -0.04 7.32 7.55 2k6rA11 GLY 28 H 0.01 0.10 -0.04 -0.55 8.43 7.95 2k6rA11 GLY 28 HA2 -0.01 0.01 0.25 -0.51 4.01 3.74 2k6rA11 GLY 28 HA3 -0.00 -0.07 0.17 -0.51 4.01 3.60 2k6rA11 ARG 29 H 0.01 0.14 0.08 -0.55 8.46 8.13 2k6rA11 ARG 29 HA -0.00 0.12 0.31 -0.75 4.34 4.02 2k6rA11 ARG 29 HB2 0.01 0.01 0.10 -0.04 1.90 1.98 2k6rA11 ARG 29 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 2k6rA11 ARG 29 HG2 0.00 0.02 0.01 -0.04 1.67 1.66 2k6rA11 ARG 29 HG3 0.00 -0.01 0.05 -0.04 1.67 1.67 2k6rA11 ARG 29 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 2k6rA11 ARG 29 HD3 0.01 0.01 0.04 -0.04 3.22 3.24