============================================================================= 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 0.258 -4.430 -99.200 -91.000 PHE 12 1.000 -1.384 -3.020 -1.183 -99.200 -91.000 PHE 21 1.000 -6.616 -4.464 0.097 -99.200 -91.000 PHE 25 1.000 -4.199 0.167 4.079 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k6rA6 GLY 1 HA2 0.02 -0.07 0.17 -0.51 4.01 3.62 2k6rA6 GLY 1 HA3 0.02 -0.00 0.08 -0.51 4.01 3.60 2k6rA6 GLN 2 H 0.02 0.06 0.06 -0.55 8.47 8.07 2k6rA6 GLN 2 HA -0.01 0.03 0.49 -0.75 4.36 4.11 2k6rA6 GLN 2 HB2 0.04 -0.04 0.12 -0.04 2.15 2.22 2k6rA6 GLN 2 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 2k6rA6 GLN 2 HG2 0.02 -0.04 0.08 -0.04 2.40 2.41 2k6rA6 GLN 2 HG3 0.02 -0.00 0.04 -0.04 2.39 2.40 2k6rA6 GLN 2 HE21 0.01 -0.00 0.02 -0.04 6.97 6.95 2k6rA6 GLN 2 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 2k6rA6 GLN 3 H -0.06 0.09 0.19 -0.55 8.47 8.14 2k6rA6 GLN 3 HA -0.40 0.06 0.43 -0.75 4.36 3.70 2k6rA6 GLN 3 HB2 -0.30 0.02 0.05 -0.04 2.15 1.88 2k6rA6 GLN 3 HB3 -0.18 0.05 0.11 -0.04 2.02 1.96 2k6rA6 GLN 3 HG2 -0.07 -0.05 0.12 -0.04 2.40 2.36 2k6rA6 GLN 3 HG3 -0.07 0.01 -0.20 -0.04 2.39 2.08 2k6rA6 GLN 3 HE21 -0.04 0.02 -0.09 -0.04 6.97 6.82 2k6rA6 GLN 3 HE22 -0.04 -0.01 -0.03 -0.04 7.69 7.56 2k6rA6 TYR 4 H -1.24 0.11 0.16 -0.55 8.29 6.77 2k6rA6 TYR 4 HA 0.02 0.00 0.45 -0.75 4.56 4.28 2k6rA6 TYR 4 HB2 0.08 0.02 0.12 -0.04 3.06 3.24 2k6rA6 TYR 4 HB3 0.03 0.00 0.10 -0.04 2.98 3.08 2k6rA6 TYR 4 HD2 0.09 -0.02 0.07 -0.04 7.15 7.25 2k6rA6 TYR 4 HE2 0.06 0.06 -0.02 -0.04 6.85 6.91 2k6rA6 THR 5 H 0.10 0.01 0.24 -0.55 8.28 8.08 2k6rA6 THR 5 HA 0.05 0.21 0.78 -0.75 4.39 4.67 2k6rA6 THR 5 HB 0.02 -0.00 0.03 -0.04 4.32 4.32 2k6rA6 THR 5 HG23 0.01 0.05 -0.16 -0.04 1.22 1.08 2k6rA6 ALA 6 H 0.07 -0.06 0.10 -0.55 8.40 7.96 2k6rA6 ALA 6 HA 0.03 0.21 0.51 -0.75 4.34 4.34 2k6rA6 ALA 6 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2k6rA6 ILE 8 H 0.09 0.16 -0.21 -0.55 8.25 7.75 2k6rA6 ILE 8 HA 0.00 -0.09 0.50 -0.75 4.18 3.84 2k6rA6 ILE 8 HB 0.22 0.20 0.01 -0.04 1.89 2.28 2k6rA6 ILE 8 HG12 0.43 -0.04 0.05 -0.04 1.49 1.89 2k6rA6 ILE 8 HG13 0.15 -0.09 0.07 -0.04 1.21 1.30 2k6rA6 ILE 8 HG23 0.05 -0.02 0.03 -0.04 0.93 0.94 2k6rA6 ILE 8 HD13 0.27 -0.04 -0.04 -0.04 0.88 1.04 2k6rA6 LYS 9 H 0.01 0.14 0.10 -0.55 8.42 8.11 2k6rA6 LYS 9 HA 0.03 0.19 0.71 -0.75 4.32 4.49 2k6rA6 LYS 9 HB2 0.01 0.08 0.01 -0.04 1.87 1.93 2k6rA6 LYS 9 HB3 0.00 -0.02 0.08 -0.04 1.79 1.82 2k6rA6 LYS 9 HG2 0.01 -0.01 -0.16 -0.04 1.46 1.25 2k6rA6 LYS 9 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2k6rA6 LYS 9 HD2 0.00 0.03 0.00 -0.04 1.69 1.68 2k6rA6 LYS 9 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2k6rA6 LYS 9 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 2k6rA6 LYS 9 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 2k6rA6 GLY 10 H 0.02 0.20 0.06 -0.55 8.43 8.16 2k6rA6 GLY 10 HA2 0.00 0.00 0.34 -0.51 4.01 3.85 2k6rA6 GLY 10 HA3 0.01 0.11 0.44 -0.51 4.01 4.06 2k6rA6 ARG 11 H 0.04 0.15 -1.31 -0.55 8.46 6.78 2k6rA6 ARG 11 HA -0.06 0.12 0.75 -0.75 4.34 4.39 2k6rA6 ARG 11 HB2 0.11 -0.02 0.02 -0.04 1.90 1.97 2k6rA6 ARG 11 HB3 -0.04 -0.01 -0.05 -0.04 1.80 1.67 2k6rA6 ARG 11 HG2 0.03 -0.03 -0.48 -0.04 1.67 1.15 2k6rA6 ARG 11 HG3 0.08 -0.02 -0.09 -0.04 1.67 1.61 2k6rA6 ARG 11 HD2 -0.01 0.22 -0.00 -0.04 3.22 3.39 2k6rA6 ARG 11 HD3 0.03 -0.04 -0.06 -0.04 3.22 3.11 2k6rA6 THR 12 H -0.07 0.14 -0.02 -0.55 8.28 7.78 2k6rA6 THR 12 HA 0.26 0.20 0.75 -0.75 4.39 4.84 2k6rA6 THR 12 HB 0.02 -0.00 -0.07 -0.04 4.32 4.22 2k6rA6 THR 12 HG23 0.08 0.01 0.01 -0.04 1.22 1.28 2k6rA6 PHE 13 H 0.51 0.20 0.12 -0.55 8.34 8.62 2k6rA6 PHE 13 HA -0.00 0.12 0.82 -0.75 4.62 4.80 2k6rA6 PHE 13 HB2 0.24 0.01 0.02 -0.04 3.15 3.38 2k6rA6 PHE 13 HB3 0.05 0.03 -0.12 -0.04 3.06 2.97 2k6rA6 PHE 13 HD2 -0.02 -0.08 -0.15 -0.04 7.28 6.98 2k6rA6 PHE 13 HE2 -0.29 0.09 -0.15 -0.04 7.38 6.99 2k6rA6 PHE 13 HZ 0.44 0.03 -0.09 -0.04 7.32 7.65 2k6rA6 ARG 14 H 0.04 0.13 0.14 -0.55 8.46 8.21 2k6rA6 ARG 14 HA 0.03 0.18 0.63 -0.75 4.34 4.42 2k6rA6 ARG 14 HB2 0.01 -0.06 0.14 -0.04 1.90 1.94 2k6rA6 ARG 14 HB3 0.01 0.04 0.05 -0.04 1.80 1.85 2k6rA6 ARG 14 HG2 -0.02 0.05 -0.05 -0.04 1.67 1.61 2k6rA6 ARG 14 HG3 -0.03 -0.02 -0.03 -0.04 1.67 1.55 2k6rA6 ARG 14 HD2 -0.03 0.03 -0.01 -0.04 3.22 3.17 2k6rA6 ARG 14 HD3 -0.03 -0.01 0.02 -0.04 3.22 3.16 2k6rA6 ASN 15 H 0.09 0.03 0.08 -0.55 8.53 8.19 2k6rA6 ASN 15 HA 0.07 0.23 0.85 -0.75 4.76 5.16 2k6rA6 ASN 15 HB2 0.04 -0.18 0.05 -0.04 2.88 2.75 2k6rA6 ASN 15 HB3 0.03 0.15 0.08 -0.04 2.79 3.01 2k6rA6 ASN 15 HD21 0.02 -0.10 0.06 -0.04 7.03 6.98 2k6rA6 ASN 15 HD22 -0.00 0.11 0.07 -0.04 7.74 7.88 2k6rA6 GLU 16 H 0.08 0.30 0.13 -0.55 8.60 8.57 2k6rA6 GLU 16 HA -0.01 0.11 0.39 -0.75 4.29 4.02 2k6rA6 GLU 16 HB2 0.01 0.02 0.08 -0.04 2.09 2.16 2k6rA6 GLU 16 HB3 -0.07 0.04 0.06 -0.04 1.99 1.98 2k6rA6 GLU 16 HG2 0.02 0.06 0.02 -0.04 2.34 2.40 2k6rA6 GLU 16 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.30 2k6rA6 LYS 17 H 0.02 0.05 -0.33 -0.55 8.42 7.61 2k6rA6 LYS 17 HA -0.01 0.12 0.37 -0.75 4.32 4.05 2k6rA6 LYS 17 HB2 0.01 0.03 0.09 -0.04 1.87 1.96 2k6rA6 LYS 17 HB3 0.02 -0.03 0.04 -0.04 1.79 1.77 2k6rA6 LYS 17 HG2 0.01 0.01 -0.11 -0.04 1.46 1.33 2k6rA6 LYS 17 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2k6rA6 LYS 17 HD2 0.02 -0.00 -0.04 -0.04 1.69 1.62 2k6rA6 LYS 17 HD3 0.01 0.04 -0.02 -0.04 1.68 1.67 2k6rA6 LYS 17 HE2 0.01 0.04 -0.00 -0.04 2.99 3.00 2k6rA6 LYS 17 HE3 0.01 0.01 0.01 -0.04 2.99 2.97 2k6rA6 GLU 18 H 0.04 0.15 -0.23 -0.55 8.60 8.02 2k6rA6 GLU 18 HA 0.04 0.10 0.45 -0.75 4.29 4.12 2k6rA6 GLU 18 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.14 2k6rA6 GLU 18 HB3 0.11 0.06 0.10 -0.04 1.99 2.22 2k6rA6 GLU 18 HG2 -0.47 0.02 -0.12 -0.04 2.34 1.73 2k6rA6 GLU 18 HG3 -0.15 0.01 0.08 -0.04 2.34 2.24 2k6rA6 LEU 19 H -0.03 0.21 -0.35 -0.55 8.37 7.65 2k6rA6 LEU 19 HA -0.79 0.07 0.43 -0.75 4.35 3.30 2k6rA6 LEU 19 HB2 -0.88 -0.03 0.05 -0.04 1.64 0.74 2k6rA6 LEU 19 HB3 -0.30 0.07 0.15 -0.04 1.64 1.52 2k6rA6 LEU 19 HG -0.39 0.01 -0.18 -0.04 1.64 1.04 2k6rA6 LEU 19 HD13 -1.01 0.00 -0.02 -0.04 0.93 -0.13 2k6rA6 LEU 19 HD23 -0.45 -0.00 -0.03 -0.04 0.89 0.37 2k6rA6 ARG 20 H -0.10 0.58 -0.16 -0.55 8.46 8.23 2k6rA6 ARG 20 HA -0.10 0.04 0.39 -0.75 4.34 3.91 2k6rA6 ARG 20 HB2 -0.06 -0.01 0.10 -0.04 1.90 1.89 2k6rA6 ARG 20 HB3 -0.03 0.13 0.15 -0.04 1.80 2.01 2k6rA6 ARG 20 HG2 -0.05 -0.01 0.05 -0.04 1.67 1.63 2k6rA6 ARG 20 HG3 -0.04 -0.03 0.00 -0.04 1.67 1.57 2k6rA6 ARG 20 HD2 -0.02 -0.02 -0.06 -0.04 3.22 3.08 2k6rA6 ARG 20 HD3 -0.02 0.03 -0.42 -0.04 3.22 2.76 2k6rA6 ASP 21 H -0.00 0.29 -0.38 -0.55 8.40 7.77 2k6rA6 ASP 21 HA -0.01 0.09 0.51 -0.75 4.63 4.47 2k6rA6 ASP 21 HB2 0.18 0.07 0.20 -0.04 2.71 3.12 2k6rA6 ASP 21 HB3 0.10 -0.01 0.02 -0.04 2.70 2.78 2k6rA6 PHE 22 H 0.27 0.67 0.07 -0.55 8.34 8.80 2k6rA6 PHE 22 HA -0.28 0.02 0.38 -0.75 4.62 3.99 2k6rA6 PHE 22 HB2 -0.02 0.06 0.16 -0.04 3.15 3.31 2k6rA6 PHE 22 HB3 -0.22 -0.01 0.01 -0.04 3.06 2.80 2k6rA6 PHE 22 HD2 0.25 -0.02 0.01 -0.04 7.28 7.48 2k6rA6 PHE 22 HE2 0.07 -0.01 -0.01 -0.04 7.38 7.39 2k6rA6 PHE 22 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 2k6rA6 ILE 23 H -0.19 0.38 -0.73 -0.55 8.25 7.16 2k6rA6 ILE 23 HA -0.35 -0.02 0.44 -0.75 4.18 3.49 2k6rA6 ILE 23 HB -0.13 0.16 0.17 -0.04 1.89 2.04 2k6rA6 ILE 23 HG12 0.07 -0.06 0.01 -0.04 1.49 1.47 2k6rA6 ILE 23 HG13 -0.10 0.02 -0.00 -0.04 1.21 1.08 2k6rA6 ILE 23 HG23 -0.04 -0.02 -0.13 -0.04 0.93 0.69 2k6rA6 ILE 23 HD13 -0.11 -0.04 -0.11 -0.04 0.88 0.57 2k6rA6 GLU 24 H -0.16 0.34 -0.29 -0.55 8.60 7.94 2k6rA6 GLU 24 HA -0.07 -0.02 0.32 -0.75 4.29 3.76 2k6rA6 GLU 24 HB2 -0.09 0.16 0.16 -0.04 2.09 2.28 2k6rA6 GLU 24 HB3 -0.06 -0.05 0.04 -0.04 1.99 1.88 2k6rA6 GLU 24 HG2 -0.06 0.23 0.18 -0.04 2.34 2.65 2k6rA6 GLU 24 HG3 -0.04 -0.09 0.07 -0.04 2.34 2.24 2k6rA6 LYS 25 H -0.33 0.19 -0.62 -0.55 8.42 7.12 2k6rA6 LYS 25 HA -0.11 0.05 0.48 -0.75 4.32 3.99 2k6rA6 LYS 25 HB2 -0.49 0.13 0.17 -0.04 1.87 1.64 2k6rA6 LYS 25 HB3 -0.16 -0.05 -0.02 -0.04 1.79 1.52 2k6rA6 LYS 25 HG2 -0.32 -0.06 -0.00 -0.04 1.46 1.03 2k6rA6 LYS 25 HG3 -0.15 -0.01 -0.00 -0.04 1.46 1.26 2k6rA6 LYS 25 HD2 -0.15 -0.02 -0.26 -0.04 1.69 1.22 2k6rA6 LYS 25 HD3 -0.25 0.15 -0.04 -0.04 1.68 1.50 2k6rA6 LYS 25 HE2 -0.20 -0.05 -0.07 -0.04 2.99 2.63 2k6rA6 LYS 25 HE3 -0.11 -0.01 -0.06 -0.04 2.99 2.77 2k6rA6 PHE 26 H -0.62 0.41 -0.04 -0.55 8.34 7.54 2k6rA6 PHE 26 HA -0.00 -0.00 0.26 -0.75 4.62 4.12 2k6rA6 PHE 26 HB2 0.00 0.06 0.13 -0.04 3.15 3.30 2k6rA6 PHE 26 HB3 0.01 -0.07 0.09 -0.04 3.06 3.06 2k6rA6 PHE 26 HD2 0.01 -0.03 -0.03 -0.04 7.28 7.18 2k6rA6 PHE 26 HE2 0.07 -0.06 -0.07 -0.04 7.38 7.28 2k6rA6 PHE 26 HZ 0.51 -0.06 -0.06 -0.04 7.32 7.68 2k6rA6 GLY 28 H 0.02 0.01 0.07 -0.55 8.43 7.98 2k6rA6 GLY 28 HA2 0.00 0.02 0.16 -0.51 4.01 3.68 2k6rA6 GLY 28 HA3 0.00 -0.12 0.22 -0.51 4.01 3.61 2k6rA6 ARG 29 H -0.00 0.18 0.05 -0.55 8.46 8.14 2k6rA6 ARG 29 HA -0.01 0.21 0.50 -0.75 4.34 4.28 2k6rA6 ARG 29 HB2 -0.01 -0.01 0.06 -0.04 1.90 1.90 2k6rA6 ARG 29 HB3 -0.01 0.10 -0.14 -0.04 1.80 1.71 2k6rA6 ARG 29 HG2 -0.00 -0.06 -0.08 -0.04 1.67 1.49 2k6rA6 ARG 29 HG3 -0.00 0.00 0.04 -0.04 1.67 1.66 2k6rA6 ARG 29 HD2 -0.00 -0.00 -0.01 -0.04 3.22 3.17 2k6rA6 ARG 29 HD3 -0.00 0.02 -0.05 -0.04 3.22 3.14