============================================================================= 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 5.298 10.036 4.096 -99.200 -91.000 HIS 17 0.900 1.920 -9.433 4.452 -99.200 -91.000 TYR 19 0.840 1.963 -4.017 -3.675 -99.200 -91.000 PHE 21 1.000 5.623 0.242 -4.166 -99.200 -91.000 HIS 23 0.900 6.646 -3.595 5.817 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA7 PHE 1 HA 0.01 -0.03 0.21 -0.75 4.62 4.05 2fqcA7 PHE 1 HB2 0.01 -0.04 0.03 -0.04 3.15 3.11 2fqcA7 PHE 1 HB3 0.01 -0.05 0.01 -0.04 3.06 3.00 2fqcA7 PHE 1 HD2 0.02 -0.06 -0.06 -0.04 7.28 7.14 2fqcA7 PHE 1 HE2 0.03 -0.05 -0.01 -0.04 7.38 7.31 2fqcA7 PHE 1 HZ 0.03 -0.05 0.01 -0.04 7.32 7.27 2fqcA7 PRO 2 HA -0.18 0.04 0.51 -0.51 4.44 4.30 2fqcA7 PRO 2 HB2 -0.20 -0.01 -0.02 -0.04 2.28 2.01 2fqcA7 PRO 2 HB3 -0.13 0.00 0.09 -0.04 2.02 1.94 2fqcA7 PRO 2 HG2 -0.34 0.02 0.11 -0.04 2.03 1.78 2fqcA7 PRO 2 HG3 -0.11 0.01 0.08 -0.04 2.03 1.97 2fqcA7 PRO 2 HD2 -0.24 0.08 0.18 -0.04 3.68 3.66 2fqcA7 PRO 2 HD3 -0.04 0.12 0.14 -0.04 3.65 3.83 2fqcA7 ARG 3 H -0.16 0.24 0.22 -0.55 8.46 8.20 2fqcA7 ARG 3 HA -0.17 0.06 0.42 -0.75 4.34 3.89 2fqcA7 ARG 3 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 2fqcA7 ARG 3 HB3 -0.28 0.20 -0.16 -0.04 1.80 1.52 2fqcA7 ARG 3 HG2 -0.04 0.09 -0.16 -0.04 1.67 1.52 2fqcA7 ARG 3 HG3 0.03 -0.00 -0.22 -0.04 1.67 1.43 2fqcA7 ARG 3 HD2 0.33 0.05 -0.15 -0.04 3.22 3.42 2fqcA7 ARG 3 HD3 0.14 -0.06 -0.09 -0.04 3.22 3.16 2fqcA7 PRO 4 HA -0.05 0.02 0.43 -0.51 4.44 4.33 2fqcA7 PRO 4 HB2 -0.01 -0.16 0.01 -0.04 2.28 2.07 2fqcA7 PRO 4 HB3 -0.13 0.07 0.14 -0.04 2.02 2.06 2fqcA7 PRO 4 HG2 0.09 0.07 0.07 -0.04 2.03 2.21 2fqcA7 PRO 4 HG3 -0.16 0.07 0.08 -0.04 2.03 1.98 2fqcA7 PRO 4 HD2 -0.01 0.22 0.26 -0.04 3.68 4.12 2fqcA7 PRO 4 HD3 -0.08 0.14 0.16 -0.04 3.65 3.83 2fqcA7 ARG 5 H -0.02 0.18 0.23 -0.55 8.46 8.30 2fqcA7 ARG 5 HA 0.00 0.17 0.44 -0.75 4.34 4.20 2fqcA7 ARG 5 HB2 -0.01 0.06 0.19 -0.04 1.90 2.10 2fqcA7 ARG 5 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 2fqcA7 ARG 5 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 2fqcA7 ARG 5 HG3 0.00 -0.06 0.09 -0.04 1.67 1.66 2fqcA7 ARG 5 HD2 -0.01 0.02 0.07 -0.04 3.22 3.26 2fqcA7 ARG 5 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 2fqcA7 ILE 6 H 0.03 0.06 -0.35 -0.55 8.25 7.44 2fqcA7 ILE 6 HA 0.05 0.06 0.35 -0.75 4.18 3.89 2fqcA7 ILE 6 HB 0.22 0.05 -0.06 -0.04 1.89 2.06 2fqcA7 ILE 6 HG12 0.08 0.04 0.02 -0.04 1.49 1.59 2fqcA7 ILE 6 HG13 0.03 -0.11 0.05 -0.04 1.21 1.13 2fqcA7 ILE 6 HG23 0.30 0.00 -0.05 -0.04 0.93 1.14 2fqcA7 ILE 6 HD13 0.05 0.03 -0.01 -0.04 0.88 0.91 2fqcA7 CYS 7 H 0.09 0.43 -0.39 -0.55 8.50 8.09 2fqcA7 CYS 7 HA 0.08 0.03 0.34 -0.75 4.58 4.27 2fqcA7 CYS 7 HB2 0.07 0.17 0.01 -0.04 2.97 3.18 2fqcA7 CYS 7 HB3 0.09 -0.02 0.00 -0.04 2.97 3.00 2fqcA7 ASN 8 H 0.03 0.43 -0.47 -0.55 8.53 7.97 2fqcA7 ASN 8 HA 0.01 0.07 0.45 -0.75 4.76 4.53 2fqcA7 ASN 8 HB2 0.01 0.21 0.21 -0.04 2.88 3.26 2fqcA7 ASN 8 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 2fqcA7 ASN 8 HD21 0.02 -0.06 -0.12 -0.04 7.03 6.83 2fqcA7 ASN 8 HD22 0.02 0.06 -0.03 -0.04 7.74 7.75 2fqcA7 LEU 9 H -0.01 0.28 -0.04 -0.55 8.37 8.06 2fqcA7 LEU 9 HA -0.03 0.08 0.52 -0.75 4.35 4.17 2fqcA7 LEU 9 HB2 -0.03 -0.00 0.07 -0.04 1.64 1.64 2fqcA7 LEU 9 HB3 -0.01 -0.00 0.09 -0.04 1.64 1.68 2fqcA7 LEU 9 HG -0.01 0.33 0.25 -0.04 1.64 2.17 2fqcA7 LEU 9 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.60 2fqcA7 LEU 9 HD23 0.03 -0.02 0.01 -0.04 0.89 0.87 2fqcA7 ALA 10 H -0.07 0.55 -0.25 -0.55 8.40 8.09 2fqcA7 ALA 10 HA -0.28 0.00 0.28 -0.75 4.34 3.59 2fqcA7 ALA 10 HB3 -0.21 0.03 -0.03 -0.04 1.41 1.16 2fqcA7 CYS 11 H -0.04 0.59 -0.19 -0.55 8.50 8.31 2fqcA7 CYS 11 HA -0.05 -0.10 0.38 -0.75 4.58 4.06 2fqcA7 CYS 11 HB2 -0.02 0.14 0.12 -0.04 2.97 3.17 2fqcA7 CYS 11 HB3 -0.02 -0.06 0.05 -0.04 2.97 2.90 2fqcA7 ARG 12 H -0.04 0.36 -0.27 -0.55 8.46 7.96 2fqcA7 ARG 12 HA -0.03 0.04 0.42 -0.75 4.34 4.02 2fqcA7 ARG 12 HB2 -0.02 0.04 0.15 -0.04 1.90 2.03 2fqcA7 ARG 12 HB3 -0.03 0.08 0.20 -0.04 1.80 2.00 2fqcA7 ARG 12 HG2 -0.01 -0.04 0.00 -0.04 1.67 1.58 2fqcA7 ARG 12 HG3 -0.02 0.02 -0.18 -0.04 1.67 1.45 2fqcA7 ARG 12 HD2 -0.01 -0.02 0.02 -0.04 3.22 3.16 2fqcA7 ARG 12 HD3 -0.02 0.02 0.12 -0.04 3.22 3.30 2fqcA7 ALA 13 H -0.06 0.62 -0.08 -0.55 8.40 8.33 2fqcA7 ALA 13 HA -0.03 0.13 0.60 -0.75 4.34 4.29 2fqcA7 ALA 13 HB3 -0.04 0.00 0.09 -0.04 1.41 1.43 2fqcA7 GLY 14 H -0.06 0.21 -0.86 -0.55 8.43 7.17 2fqcA7 GLY 14 HA2 -0.11 -0.02 0.32 -0.51 4.01 3.69 2fqcA7 GLY 14 HA3 -0.10 0.07 0.38 -0.51 4.01 3.85 2fqcA7 ILE 15 H -0.09 0.32 -0.38 -0.55 8.25 7.56 2fqcA7 ILE 15 HA 0.15 0.18 0.61 -0.75 4.18 4.36 2fqcA7 ILE 15 HB 0.01 -0.07 0.13 -0.04 1.89 1.92 2fqcA7 ILE 15 HG12 -0.16 0.07 0.01 -0.04 1.49 1.37 2fqcA7 ILE 15 HG13 -0.47 -0.08 -0.10 -0.04 1.21 0.52 2fqcA7 ILE 15 HG23 0.04 0.06 -0.07 -0.04 0.93 0.92 2fqcA7 ILE 15 HD13 -0.27 -0.01 -0.07 -0.04 0.88 0.49 2fqcA7 GLY 16 H -0.08 0.15 -0.86 -0.55 8.43 7.09 2fqcA7 GLY 16 HA2 0.01 0.19 0.44 -0.51 4.01 4.14 2fqcA7 GLY 16 HA3 0.02 -0.02 0.05 -0.51 4.01 3.55 2fqcA7 HIS 17 H 0.06 0.22 -0.24 -0.55 8.41 7.90 2fqcA7 HIS 17 HA 0.25 0.12 0.36 -0.75 4.63 4.60 2fqcA7 HIS 17 HB2 0.08 -0.05 0.06 -0.04 3.26 3.32 2fqcA7 HIS 17 HB3 0.12 0.07 0.06 -0.04 3.20 3.40 2fqcA7 HIS 17 HD2 0.03 -0.26 -0.11 -0.04 6.97 6.58 2fqcA7 HIS 17 HE1 0.01 -0.06 0.01 -0.04 7.75 7.67 2fqcA7 LYS 18 H 0.30 0.15 -0.82 -0.55 8.42 7.50 2fqcA7 LYS 18 HA -0.04 0.12 0.66 -0.75 4.32 4.31 2fqcA7 LYS 18 HB2 0.08 -0.03 -0.00 -0.04 1.87 1.88 2fqcA7 LYS 18 HB3 0.28 0.13 0.09 -0.04 1.79 2.25 2fqcA7 LYS 18 HG2 0.12 -0.04 -0.02 -0.04 1.46 1.47 2fqcA7 LYS 18 HG3 0.10 -0.02 -0.21 -0.04 1.46 1.29 2fqcA7 LYS 18 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.57 2fqcA7 LYS 18 HD3 -0.06 0.05 0.14 -0.04 1.68 1.77 2fqcA7 LYS 18 HE2 -0.10 0.03 -0.02 -0.04 2.99 2.86 2fqcA7 LYS 18 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.89 2fqcA7 TYR 19 H 0.24 0.43 -0.09 -0.55 8.29 8.32 2fqcA7 TYR 19 HA -0.37 0.12 0.67 -0.75 4.56 4.23 2fqcA7 TYR 19 HB2 -0.11 0.18 0.10 -0.04 3.06 3.18 2fqcA7 TYR 19 HB3 -0.57 -0.20 -0.07 -0.04 2.98 2.10 2fqcA7 TYR 19 HD2 0.08 -0.06 -0.15 -0.04 7.15 6.98 2fqcA7 TYR 19 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.81 2fqcA7 PRO 20 HA -0.18 0.16 0.29 -0.51 4.44 4.20 2fqcA7 PRO 20 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.17 2fqcA7 PRO 20 HB3 -0.12 0.08 0.08 -0.04 2.02 2.01 2fqcA7 PRO 20 HG2 -0.33 -0.10 0.12 -0.04 2.03 1.68 2fqcA7 PRO 20 HG3 -0.17 0.07 0.09 -0.04 2.03 1.99 2fqcA7 PRO 20 HD2 -0.63 0.01 0.28 -0.04 3.68 3.30 2fqcA7 PRO 20 HD3 -0.26 0.38 0.22 -0.04 3.65 3.95 2fqcA7 PHE 21 H -0.70 0.13 -0.12 -0.55 8.34 7.08 2fqcA7 PHE 21 HA 0.08 0.15 0.48 -0.75 4.62 4.58 2fqcA7 PHE 21 HB2 0.07 0.01 0.11 -0.04 3.15 3.29 2fqcA7 PHE 21 HB3 0.04 0.02 0.08 -0.04 3.06 3.16 2fqcA7 PHE 21 HD2 0.07 0.03 -0.19 -0.04 7.28 7.15 2fqcA7 PHE 21 HE2 0.14 -0.01 -0.05 -0.04 7.38 7.41 2fqcA7 PHE 21 HZ -0.08 0.01 -0.03 -0.04 7.32 7.19 2fqcA7 CYS 22 H -0.06 0.24 -0.93 -0.55 8.50 7.20 2fqcA7 CYS 22 HA 0.20 0.18 0.74 -0.75 4.58 4.94 2fqcA7 CYS 22 HB2 0.20 -0.00 0.00 -0.04 2.97 3.13 2fqcA7 CYS 22 HB3 0.12 -0.06 0.17 -0.04 2.97 3.15 2fqcA7 HIS 23 H 0.19 0.17 -0.23 -0.55 8.41 8.00 2fqcA7 HIS 23 HA 0.04 0.63 0.47 -0.75 4.63 5.02 2fqcA7 HIS 23 HB2 0.03 0.11 0.15 -0.04 3.26 3.52 2fqcA7 HIS 23 HB3 0.04 -0.10 0.15 -0.04 3.20 3.25 2fqcA7 HIS 23 HD2 0.02 -0.05 0.03 -0.04 6.97 6.92 2fqcA7 HIS 23 HE1 0.06 -0.04 -0.01 -0.04 7.75 7.71 2fqcA7 CYS 24 H 0.10 0.83 -0.02 -0.55 8.50 8.87 2fqcA7 CYS 24 HA 0.01 0.11 0.40 -0.75 4.58 4.34 2fqcA7 CYS 24 HB2 0.04 0.05 -0.02 -0.04 2.97 3.00 2fqcA7 CYS 24 HB3 -0.00 -0.07 -0.07 -0.04 2.97 2.78 2fqcA7 ARG 25 H -0.03 0.11 0.04 -0.55 8.46 8.03 2fqcA7 ARG 25 HA -0.06 0.18 0.29 -0.75 4.34 4.00 2fqcA7 ARG 25 HB2 -0.04 0.01 0.07 -0.04 1.90 1.90 2fqcA7 ARG 25 HB3 -0.04 0.02 0.11 -0.04 1.80 1.85 2fqcA7 ARG 25 HG2 -0.04 -0.01 0.04 -0.04 1.67 1.62 2fqcA7 ARG 25 HG3 -0.06 0.02 0.07 -0.04 1.67 1.66 2fqcA7 ARG 25 HD2 -0.04 -0.01 0.02 -0.04 3.22 3.15 2fqcA7 ARG 25 HD3 -0.06 0.04 0.04 -0.04 3.22 3.20