============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. PHE 1 1.000 7.451 10.547 3.930 -99.200 -91.000 HIS 17 0.900 2.663 -6.810 7.068 -99.200 -91.000 TYR 19 0.840 1.806 -3.985 -3.540 -99.200 -91.000 PHE 21 1.000 5.315 0.490 -4.142 -99.200 -91.000 HIS 23 0.900 7.618 -3.267 3.337 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA15 PHE 1 HA 0.00 -0.06 0.23 -0.75 4.62 4.04 2fqcA15 PHE 1 HB2 0.01 -0.06 0.06 -0.04 3.15 3.12 2fqcA15 PHE 1 HB3 0.01 -0.04 0.07 -0.04 3.06 3.06 2fqcA15 PHE 1 HD2 0.01 -0.06 -0.00 -0.04 7.28 7.19 2fqcA15 PHE 1 HE2 0.02 -0.05 0.00 -0.04 7.38 7.31 2fqcA15 PHE 1 HZ 0.02 -0.05 0.00 -0.04 7.32 7.25 2fqcA15 PRO 2 HA -0.17 0.10 0.49 -0.51 4.44 4.34 2fqcA15 PRO 2 HB2 -0.20 -0.04 0.05 -0.04 2.28 2.05 2fqcA15 PRO 2 HB3 -0.13 0.02 0.09 -0.04 2.02 1.96 2fqcA15 PRO 2 HG2 -0.36 0.01 -0.04 -0.04 2.03 1.60 2fqcA15 PRO 2 HG3 -0.13 0.01 0.04 -0.04 2.03 1.91 2fqcA15 PRO 2 HD2 -0.41 0.08 0.15 -0.04 3.68 3.46 2fqcA15 PRO 2 HD3 -0.06 0.12 0.14 -0.04 3.65 3.81 2fqcA15 ARG 3 H -0.17 0.19 0.16 -0.55 8.46 8.08 2fqcA15 ARG 3 HA -0.21 0.13 0.52 -0.75 4.34 4.02 2fqcA15 ARG 3 HB2 -0.04 0.02 0.08 -0.04 1.90 1.92 2fqcA15 ARG 3 HB3 -0.12 0.20 -0.15 -0.04 1.80 1.69 2fqcA15 ARG 3 HG2 -0.07 -0.02 -0.10 -0.04 1.67 1.44 2fqcA15 ARG 3 HG3 -0.05 -0.04 -0.19 -0.04 1.67 1.34 2fqcA15 ARG 3 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 2fqcA15 ARG 3 HD3 0.00 -0.02 -0.07 -0.04 3.22 3.08 2fqcA15 PRO 4 HA -0.11 0.05 0.48 -0.51 4.44 4.36 2fqcA15 PRO 4 HB2 -0.15 -0.19 0.04 -0.04 2.28 1.93 2fqcA15 PRO 4 HB3 -0.22 0.09 0.14 -0.04 2.02 1.98 2fqcA15 PRO 4 HG2 0.05 -0.00 0.12 -0.04 2.03 2.15 2fqcA15 PRO 4 HG3 -0.08 0.10 0.11 -0.04 2.03 2.12 2fqcA15 PRO 4 HD2 -0.03 0.21 0.28 -0.04 3.68 4.10 2fqcA15 PRO 4 HD3 -0.09 0.15 0.17 -0.04 3.65 3.85 2fqcA15 ARG 5 H -0.07 0.20 0.23 -0.55 8.46 8.27 2fqcA15 ARG 5 HA -0.03 0.16 0.44 -0.75 4.34 4.16 2fqcA15 ARG 5 HB2 -0.04 -0.01 0.14 -0.04 1.90 1.95 2fqcA15 ARG 5 HB3 -0.02 0.01 0.09 -0.04 1.80 1.84 2fqcA15 ARG 5 HG2 -0.03 0.02 0.07 -0.04 1.67 1.69 2fqcA15 ARG 5 HG3 -0.03 0.05 0.09 -0.04 1.67 1.73 2fqcA15 ARG 5 HD2 -0.04 0.06 0.06 -0.04 3.22 3.26 2fqcA15 ARG 5 HD3 -0.05 -0.04 0.16 -0.04 3.22 3.24 2fqcA15 ILE 6 H -0.04 0.06 -0.43 -0.55 8.25 7.29 2fqcA15 ILE 6 HA 0.05 0.08 0.37 -0.75 4.18 3.92 2fqcA15 ILE 6 HB 0.16 0.06 -0.07 -0.04 1.89 2.00 2fqcA15 ILE 6 HG12 -0.11 -0.10 0.04 -0.04 1.49 1.28 2fqcA15 ILE 6 HG13 -0.14 0.07 -0.00 -0.04 1.21 1.10 2fqcA15 ILE 6 HG23 0.43 0.00 -0.05 -0.04 0.93 1.27 2fqcA15 ILE 6 HD13 0.02 0.02 -0.02 -0.04 0.88 0.86 2fqcA15 CYS 7 H 0.05 0.40 -0.37 -0.55 8.50 8.03 2fqcA15 CYS 7 HA 0.04 0.04 0.32 -0.75 4.58 4.23 2fqcA15 CYS 7 HB2 0.01 0.14 0.02 -0.04 2.97 3.11 2fqcA15 CYS 7 HB3 0.02 -0.02 0.01 -0.04 2.97 2.94 2fqcA15 ASN 8 H -0.00 0.34 -0.58 -0.55 8.53 7.74 2fqcA15 ASN 8 HA -0.02 0.05 0.37 -0.75 4.76 4.41 2fqcA15 ASN 8 HB2 -0.01 0.00 0.13 -0.04 2.88 2.96 2fqcA15 ASN 8 HB3 -0.01 0.12 0.20 -0.04 2.79 3.05 2fqcA15 ASN 8 HD21 -0.01 0.00 -0.02 -0.04 7.03 6.97 2fqcA15 ASN 8 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 2fqcA15 LEU 9 H -0.02 0.26 -0.04 -0.55 8.37 8.02 2fqcA15 LEU 9 HA -0.04 0.07 0.50 -0.75 4.35 4.13 2fqcA15 LEU 9 HB2 -0.04 0.00 0.05 -0.04 1.64 1.61 2fqcA15 LEU 9 HB3 -0.01 -0.01 0.09 -0.04 1.64 1.67 2fqcA15 LEU 9 HG -0.01 0.31 0.22 -0.04 1.64 2.13 2fqcA15 LEU 9 HD13 -0.05 -0.01 -0.19 -0.04 0.93 0.64 2fqcA15 LEU 9 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 2fqcA15 ALA 10 H -0.09 0.48 -0.24 -0.55 8.40 8.00 2fqcA15 ALA 10 HA -0.36 0.01 0.27 -0.75 4.34 3.50 2fqcA15 ALA 10 HB3 -0.29 0.03 -0.06 -0.04 1.41 1.05 2fqcA15 CYS 11 H -0.08 0.72 -0.12 -0.55 8.50 8.47 2fqcA15 CYS 11 HA -0.09 0.04 0.43 -0.75 4.58 4.21 2fqcA15 CYS 11 HB2 -0.04 0.11 0.16 -0.04 2.97 3.16 2fqcA15 CYS 11 HB3 -0.04 -0.05 0.01 -0.04 2.97 2.86 2fqcA15 ARG 12 H -0.05 0.41 -0.11 -0.55 8.46 8.16 2fqcA15 ARG 12 HA -0.03 0.07 0.48 -0.75 4.34 4.11 2fqcA15 ARG 12 HB2 -0.02 -0.03 0.07 -0.04 1.90 1.88 2fqcA15 ARG 12 HB3 -0.03 0.01 0.13 -0.04 1.80 1.88 2fqcA15 ARG 12 HG2 -0.04 0.08 0.27 -0.04 1.67 1.94 2fqcA15 ARG 12 HG3 -0.04 0.04 -0.02 -0.04 1.67 1.62 2fqcA15 ARG 12 HD2 -0.02 -0.06 0.01 -0.04 3.22 3.10 2fqcA15 ARG 12 HD3 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2fqcA15 ALA 13 H -0.07 0.49 -0.21 -0.55 8.40 8.06 2fqcA15 ALA 13 HA -0.03 0.11 0.59 -0.75 4.34 4.26 2fqcA15 ALA 13 HB3 -0.06 0.06 0.10 -0.04 1.41 1.46 2fqcA15 GLY 14 H -0.06 0.18 -0.82 -0.55 8.43 7.18 2fqcA15 GLY 14 HA2 -0.06 0.15 0.33 -0.51 4.01 3.91 2fqcA15 GLY 14 HA3 -0.02 0.00 0.39 -0.51 4.01 3.87 2fqcA15 ILE 15 H -0.12 0.31 -0.34 -0.55 8.25 7.55 2fqcA15 ILE 15 HA -0.01 0.14 0.66 -0.75 4.18 4.22 2fqcA15 ILE 15 HB -0.10 -0.07 0.12 -0.04 1.89 1.79 2fqcA15 ILE 15 HG12 -0.22 0.06 -0.01 -0.04 1.49 1.28 2fqcA15 ILE 15 HG13 -0.64 -0.07 -0.13 -0.04 1.21 0.33 2fqcA15 ILE 15 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.83 2fqcA15 ILE 15 HD13 -0.34 -0.01 -0.10 -0.04 0.88 0.40 2fqcA15 GLY 16 H -0.14 0.36 -0.73 -0.55 8.43 7.38 2fqcA15 GLY 16 HA2 -0.12 0.10 0.41 -0.51 4.01 3.89 2fqcA15 GLY 16 HA3 -0.17 0.00 0.02 -0.51 4.01 3.36 2fqcA15 HIS 17 H -0.16 0.19 -0.26 -0.55 8.41 7.64 2fqcA15 HIS 17 HA 0.17 0.10 0.32 -0.75 4.63 4.46 2fqcA15 HIS 17 HB2 0.04 -0.01 0.01 -0.04 3.26 3.25 2fqcA15 HIS 17 HB3 0.03 -0.03 0.01 -0.04 3.20 3.16 2fqcA15 HIS 17 HD2 0.01 0.04 0.06 -0.04 6.97 7.04 2fqcA15 HIS 17 HE1 0.00 -0.04 -0.06 -0.04 7.75 7.61 2fqcA15 LYS 18 H 0.14 0.08 -0.67 -0.55 8.42 7.41 2fqcA15 LYS 18 HA 0.13 0.06 0.48 -0.75 4.32 4.24 2fqcA15 LYS 18 HB2 0.12 -0.05 0.02 -0.04 1.87 1.92 2fqcA15 LYS 18 HB3 0.21 0.16 0.08 -0.04 1.79 2.20 2fqcA15 LYS 18 HG2 0.13 -0.02 -0.19 -0.04 1.46 1.35 2fqcA15 LYS 18 HG3 0.07 -0.03 0.04 -0.04 1.46 1.50 2fqcA15 LYS 18 HD2 0.21 0.00 -0.03 -0.04 1.69 1.84 2fqcA15 LYS 18 HD3 0.10 -0.04 -0.03 -0.04 1.68 1.66 2fqcA15 LYS 18 HE2 0.08 0.03 -0.01 -0.04 2.99 3.05 2fqcA15 LYS 18 HE3 0.07 -0.02 -0.01 -0.04 2.99 2.99 2fqcA15 TYR 19 H 0.19 0.42 -0.19 -0.55 8.29 8.16 2fqcA15 TYR 19 HA -0.37 0.10 0.64 -0.75 4.56 4.17 2fqcA15 TYR 19 HB2 -0.16 0.19 0.09 -0.04 3.06 3.14 2fqcA15 TYR 19 HB3 -0.52 -0.21 -0.10 -0.04 2.98 2.11 2fqcA15 TYR 19 HD2 0.06 -0.07 -0.20 -0.04 7.15 6.90 2fqcA15 TYR 19 HE2 0.06 -0.03 -0.07 -0.04 6.85 6.77 2fqcA15 PRO 20 HA -0.90 0.15 0.31 -0.51 4.44 3.50 2fqcA15 PRO 20 HB2 -0.24 -0.05 0.06 -0.04 2.28 2.00 2fqcA15 PRO 20 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 2fqcA15 PRO 20 HG2 -0.23 -0.01 0.10 -0.04 2.03 1.85 2fqcA15 PRO 20 HG3 -0.13 0.12 0.09 -0.04 2.03 2.06 2fqcA15 PRO 20 HD2 -0.80 -0.03 0.21 -0.04 3.68 3.02 2fqcA15 PRO 20 HD3 -0.33 0.52 0.40 -0.04 3.65 4.19 2fqcA15 PHE 21 H -0.94 0.12 -0.12 -0.55 8.34 6.84 2fqcA15 PHE 21 HA -0.04 0.16 0.51 -0.75 4.62 4.50 2fqcA15 PHE 21 HB2 -0.01 -0.01 0.14 -0.04 3.15 3.23 2fqcA15 PHE 21 HB3 -0.03 0.02 0.07 -0.04 3.06 3.09 2fqcA15 PHE 21 HD2 -0.00 0.04 -0.23 -0.04 7.28 7.05 2fqcA15 PHE 21 HE2 0.09 -0.00 -0.07 -0.04 7.38 7.35 2fqcA15 PHE 21 HZ -0.12 0.02 -0.03 -0.04 7.32 7.14 2fqcA15 CYS 22 H -0.25 0.34 -0.99 -0.55 8.50 7.05 2fqcA15 CYS 22 HA 0.09 0.13 0.59 -0.75 4.58 4.64 2fqcA15 CYS 22 HB2 0.19 -0.01 -0.05 -0.04 2.97 3.06 2fqcA15 CYS 22 HB3 0.07 -0.07 0.15 -0.04 2.97 3.07 2fqcA15 HIS 23 H 0.01 0.14 -0.11 -0.55 8.41 7.90 2fqcA15 HIS 23 HA -0.01 0.67 0.40 -0.75 4.63 4.94 2fqcA15 HIS 23 HB2 0.04 -0.08 0.14 -0.04 3.26 3.32 2fqcA15 HIS 23 HB3 0.06 -0.06 0.16 -0.04 3.20 3.32 2fqcA15 HIS 23 HD2 0.03 -0.06 0.08 -0.04 6.97 6.98 2fqcA15 HIS 23 HE1 0.01 0.04 -0.22 -0.04 7.75 7.53 2fqcA15 CYS 24 H -0.02 0.81 -0.20 -0.55 8.50 8.54 2fqcA15 CYS 24 HA -0.04 0.07 0.34 -0.75 4.58 4.21 2fqcA15 CYS 24 HB2 -0.03 -0.01 -0.03 -0.04 2.97 2.86 2fqcA15 CYS 24 HB3 -0.10 0.04 -0.08 -0.04 2.97 2.79 2fqcA15 ARG 25 H -0.10 0.06 0.04 -0.55 8.46 7.90 2fqcA15 ARG 25 HA -0.24 0.17 0.26 -0.75 4.34 3.77 2fqcA15 ARG 25 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 2fqcA15 ARG 25 HB3 -0.03 0.01 0.08 -0.04 1.80 1.82 2fqcA15 ARG 25 HG2 -0.05 -0.11 0.13 -0.04 1.67 1.60 2fqcA15 ARG 25 HG3 -0.05 0.15 0.14 -0.04 1.67 1.87 2fqcA15 ARG 25 HD2 -0.02 0.03 0.02 -0.04 3.22 3.21 2fqcA15 ARG 25 HD3 -0.01 0.01 0.05 -0.04 3.22 3.23