============================================================================= 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 3.433 8.194 6.364 -99.200 -91.000 HIS 17 0.900 5.786 -8.678 5.666 -99.200 -91.000 TYR 19 0.840 1.751 -3.929 -3.533 -99.200 -91.000 PHE 21 1.000 5.420 0.317 -4.187 -99.200 -91.000 HIS 23 0.900 8.057 -2.468 3.995 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA9 PHE 1 HA 0.01 -0.03 0.21 -0.75 4.62 4.06 2fqcA9 PHE 1 HB2 0.01 -0.04 0.03 -0.04 3.15 3.11 2fqcA9 PHE 1 HB3 0.01 -0.05 0.03 -0.04 3.06 3.00 2fqcA9 PHE 1 HD2 0.01 -0.06 -0.06 -0.04 7.28 7.13 2fqcA9 PHE 1 HE2 0.02 -0.06 -0.04 -0.04 7.38 7.26 2fqcA9 PHE 1 HZ 0.02 -0.04 -0.01 -0.04 7.32 7.25 2fqcA9 PRO 2 HA -0.19 0.07 0.57 -0.51 4.44 4.37 2fqcA9 PRO 2 HB2 -0.18 -0.01 -0.03 -0.04 2.28 2.01 2fqcA9 PRO 2 HB3 -0.12 0.01 0.07 -0.04 2.02 1.94 2fqcA9 PRO 2 HG2 -0.25 0.02 0.08 -0.04 2.03 1.84 2fqcA9 PRO 2 HG3 -0.09 0.01 0.06 -0.04 2.03 1.97 2fqcA9 PRO 2 HD2 -0.27 0.08 0.18 -0.04 3.68 3.62 2fqcA9 PRO 2 HD3 -0.03 0.13 0.15 -0.04 3.65 3.86 2fqcA9 ARG 3 H -0.18 0.22 0.18 -0.55 8.46 8.13 2fqcA9 ARG 3 HA -0.20 0.09 0.48 -0.75 4.34 3.96 2fqcA9 ARG 3 HB2 -0.04 0.00 0.11 -0.04 1.90 1.93 2fqcA9 ARG 3 HB3 -0.35 0.16 -0.31 -0.04 1.80 1.27 2fqcA9 ARG 3 HG2 -0.02 0.04 -0.30 -0.04 1.67 1.35 2fqcA9 ARG 3 HG3 0.06 -0.04 -0.13 -0.04 1.67 1.52 2fqcA9 ARG 3 HD2 -0.03 0.16 -0.22 -0.04 3.22 3.09 2fqcA9 ARG 3 HD3 -0.09 -0.11 0.02 -0.04 3.22 3.00 2fqcA9 PRO 4 HA -0.06 0.07 0.45 -0.51 4.44 4.38 2fqcA9 PRO 4 HB2 -0.07 -0.19 0.04 -0.04 2.28 2.02 2fqcA9 PRO 4 HB3 -0.12 0.09 0.15 -0.04 2.02 2.11 2fqcA9 PRO 4 HG2 0.05 -0.02 0.09 -0.04 2.03 2.11 2fqcA9 PRO 4 HG3 -0.08 0.11 0.10 -0.04 2.03 2.12 2fqcA9 PRO 4 HD2 -0.02 0.21 0.27 -0.04 3.68 4.11 2fqcA9 PRO 4 HD3 -0.07 0.16 0.17 -0.04 3.65 3.87 2fqcA9 ARG 5 H -0.03 0.19 0.22 -0.55 8.46 8.28 2fqcA9 ARG 5 HA -0.00 0.16 0.42 -0.75 4.34 4.16 2fqcA9 ARG 5 HB2 -0.02 0.06 0.17 -0.04 1.90 2.08 2fqcA9 ARG 5 HB3 -0.01 -0.01 0.10 -0.04 1.80 1.83 2fqcA9 ARG 5 HG2 -0.00 0.03 0.02 -0.04 1.67 1.68 2fqcA9 ARG 5 HG3 0.01 -0.04 -0.04 -0.04 1.67 1.56 2fqcA9 ARG 5 HD2 0.00 -0.02 0.14 -0.04 3.22 3.30 2fqcA9 ARG 5 HD3 -0.01 0.04 0.07 -0.04 3.22 3.28 2fqcA9 ILE 6 H 0.00 0.06 -0.37 -0.55 8.25 7.40 2fqcA9 ILE 6 HA 0.08 0.08 0.38 -0.75 4.18 3.97 2fqcA9 ILE 6 HB 0.15 0.04 -0.05 -0.04 1.89 1.99 2fqcA9 ILE 6 HG12 0.04 0.04 0.01 -0.04 1.49 1.54 2fqcA9 ILE 6 HG13 -0.03 -0.11 0.04 -0.04 1.21 1.07 2fqcA9 ILE 6 HG23 0.43 0.01 -0.05 -0.04 0.93 1.28 2fqcA9 ILE 6 HD13 -0.17 0.03 -0.01 -0.04 0.88 0.69 2fqcA9 CYS 7 H 0.08 0.36 -0.33 -0.55 8.50 8.06 2fqcA9 CYS 7 HA 0.11 0.03 0.33 -0.75 4.58 4.30 2fqcA9 CYS 7 HB2 0.06 0.24 -0.01 -0.04 2.97 3.21 2fqcA9 CYS 7 HB3 0.09 -0.01 -0.01 -0.04 2.97 2.99 2fqcA9 ASN 8 H 0.03 0.30 -0.58 -0.55 8.53 7.74 2fqcA9 ASN 8 HA 0.02 0.07 0.39 -0.75 4.76 4.48 2fqcA9 ASN 8 HB2 0.01 0.03 0.15 -0.04 2.88 3.03 2fqcA9 ASN 8 HB3 0.01 0.02 0.13 -0.04 2.79 2.91 2fqcA9 ASN 8 HD21 0.01 -0.01 -0.09 -0.04 7.03 6.90 2fqcA9 ASN 8 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 2fqcA9 LEU 9 H 0.01 0.30 -0.06 -0.55 8.37 8.07 2fqcA9 LEU 9 HA -0.01 0.08 0.51 -0.75 4.35 4.17 2fqcA9 LEU 9 HB2 -0.01 -0.01 0.06 -0.04 1.64 1.64 2fqcA9 LEU 9 HB3 0.01 -0.00 0.09 -0.04 1.64 1.70 2fqcA9 LEU 9 HG 0.03 0.31 0.23 -0.04 1.64 2.17 2fqcA9 LEU 9 HD13 -0.01 -0.01 -0.14 -0.04 0.93 0.73 2fqcA9 LEU 9 HD23 0.05 -0.02 0.01 -0.04 0.89 0.90 2fqcA9 ALA 10 H -0.04 0.45 -0.28 -0.55 8.40 7.98 2fqcA9 ALA 10 HA -0.32 0.01 0.28 -0.75 4.34 3.56 2fqcA9 ALA 10 HB3 -0.19 0.03 -0.03 -0.04 1.41 1.18 2fqcA9 CYS 11 H -0.02 0.61 -0.17 -0.55 8.50 8.37 2fqcA9 CYS 11 HA -0.01 0.11 0.39 -0.75 4.58 4.31 2fqcA9 CYS 11 HB2 0.01 0.11 0.12 -0.04 2.97 3.16 2fqcA9 CYS 11 HB3 0.01 -0.06 0.04 -0.04 2.97 2.93 2fqcA9 ARG 12 H -0.02 0.34 -0.25 -0.55 8.46 7.98 2fqcA9 ARG 12 HA -0.01 0.03 0.41 -0.75 4.34 4.02 2fqcA9 ARG 12 HB2 -0.01 0.05 0.15 -0.04 1.90 2.05 2fqcA9 ARG 12 HB3 -0.02 0.08 0.17 -0.04 1.80 1.99 2fqcA9 ARG 12 HG2 -0.01 0.01 -0.17 -0.04 1.67 1.47 2fqcA9 ARG 12 HG3 -0.00 -0.03 0.05 -0.04 1.67 1.65 2fqcA9 ARG 12 HD2 -0.00 -0.03 -0.01 -0.04 3.22 3.14 2fqcA9 ARG 12 HD3 -0.00 -0.01 0.00 -0.04 3.22 3.17 2fqcA9 ALA 13 H -0.05 0.53 -0.18 -0.55 8.40 8.15 2fqcA9 ALA 13 HA -0.02 0.13 0.64 -0.75 4.34 4.33 2fqcA9 ALA 13 HB3 -0.05 -0.02 0.09 -0.04 1.41 1.39 2fqcA9 GLY 14 H -0.03 0.26 -0.79 -0.55 8.43 7.32 2fqcA9 GLY 14 HA2 -0.01 0.24 0.33 -0.51 4.01 4.06 2fqcA9 GLY 14 HA3 -0.01 -0.01 0.38 -0.51 4.01 3.86 2fqcA9 ILE 15 H -0.09 0.36 -0.39 -0.55 8.25 7.59 2fqcA9 ILE 15 HA -0.01 0.13 0.62 -0.75 4.18 4.17 2fqcA9 ILE 15 HB -0.12 -0.09 0.14 -0.04 1.89 1.78 2fqcA9 ILE 15 HG12 -0.20 0.10 0.02 -0.04 1.49 1.37 2fqcA9 ILE 15 HG13 -0.59 -0.08 -0.09 -0.04 1.21 0.41 2fqcA9 ILE 15 HG23 -0.02 0.04 -0.07 -0.04 0.93 0.83 2fqcA9 ILE 15 HD13 -0.39 -0.01 -0.08 -0.04 0.88 0.36 2fqcA9 GLY 16 H -0.02 0.31 -0.89 -0.55 8.43 7.28 2fqcA9 GLY 16 HA2 0.01 0.16 0.43 -0.51 4.01 4.10 2fqcA9 GLY 16 HA3 0.03 0.06 -0.00 -0.51 4.01 3.60 2fqcA9 HIS 17 H 0.12 0.16 -0.26 -0.55 8.41 7.89 2fqcA9 HIS 17 HA -0.04 0.13 0.38 -0.75 4.63 4.34 2fqcA9 HIS 17 HB2 -0.03 0.01 0.07 -0.04 3.26 3.27 2fqcA9 HIS 17 HB3 -0.01 -0.01 -0.05 -0.04 3.20 3.09 2fqcA9 HIS 17 HD2 -0.05 -0.01 0.00 -0.04 6.97 6.86 2fqcA9 HIS 17 HE1 -0.06 -0.03 -0.00 -0.04 7.75 7.62 2fqcA9 LYS 18 H 0.15 0.09 -0.63 -0.55 8.42 7.47 2fqcA9 LYS 18 HA 0.15 0.08 0.54 -0.75 4.32 4.34 2fqcA9 LYS 18 HB2 0.22 0.14 0.09 -0.04 1.87 2.28 2fqcA9 LYS 18 HB3 0.19 -0.06 -0.01 -0.04 1.79 1.87 2fqcA9 LYS 18 HG2 0.07 -0.00 -0.03 -0.04 1.46 1.45 2fqcA9 LYS 18 HG3 0.07 -0.03 -0.04 -0.04 1.46 1.42 2fqcA9 LYS 18 HD2 0.03 0.00 -0.01 -0.04 1.69 1.67 2fqcA9 LYS 18 HD3 0.08 0.00 0.01 -0.04 1.68 1.73 2fqcA9 LYS 18 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.99 2fqcA9 LYS 18 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 2fqcA9 TYR 19 H 0.26 0.44 -0.16 -0.55 8.29 8.28 2fqcA9 TYR 19 HA -0.30 0.12 0.69 -0.75 4.56 4.31 2fqcA9 TYR 19 HB2 -0.06 0.20 0.11 -0.04 3.06 3.27 2fqcA9 TYR 19 HB3 -0.42 -0.20 -0.08 -0.04 2.98 2.24 2fqcA9 TYR 19 HD2 0.12 -0.09 -0.23 -0.04 7.15 6.91 2fqcA9 TYR 19 HE2 0.09 -0.03 -0.07 -0.04 6.85 6.80 2fqcA9 PRO 20 HA -0.24 0.15 0.29 -0.51 4.44 4.13 2fqcA9 PRO 20 HB2 -0.21 -0.05 0.04 -0.04 2.28 2.03 2fqcA9 PRO 20 HB3 -0.11 0.05 0.06 -0.04 2.02 1.98 2fqcA9 PRO 20 HG2 -0.18 -0.01 0.09 -0.04 2.03 1.89 2fqcA9 PRO 20 HG3 -0.08 0.12 0.07 -0.04 2.03 2.10 2fqcA9 PRO 20 HD2 -0.74 -0.03 0.21 -0.04 3.68 3.07 2fqcA9 PRO 20 HD3 -0.24 0.55 0.39 -0.04 3.65 4.31 2fqcA9 PHE 21 H -0.89 0.12 -0.15 -0.55 8.34 6.87 2fqcA9 PHE 21 HA -0.10 0.16 0.52 -0.75 4.62 4.45 2fqcA9 PHE 21 HB2 -0.02 -0.01 0.13 -0.04 3.15 3.22 2fqcA9 PHE 21 HB3 -0.04 0.02 0.07 -0.04 3.06 3.06 2fqcA9 PHE 21 HD2 0.02 0.03 -0.22 -0.04 7.28 7.07 2fqcA9 PHE 21 HE2 0.09 -0.00 -0.07 -0.04 7.38 7.36 2fqcA9 PHE 21 HZ -0.18 0.02 -0.03 -0.04 7.32 7.09 2fqcA9 CYS 22 H -0.10 0.34 -0.97 -0.55 8.50 7.22 2fqcA9 CYS 22 HA 0.16 0.15 0.67 -0.75 4.58 4.80 2fqcA9 CYS 22 HB2 0.27 -0.01 -0.01 -0.04 2.97 3.18 2fqcA9 CYS 22 HB3 0.14 -0.05 0.14 -0.04 2.97 3.17 2fqcA9 HIS 23 H 0.06 0.13 -0.14 -0.55 8.41 7.91 2fqcA9 HIS 23 HA -0.02 0.55 0.45 -0.75 4.63 4.85 2fqcA9 HIS 23 HB2 0.01 -0.07 0.13 -0.04 3.26 3.29 2fqcA9 HIS 23 HB3 -0.05 -0.05 0.18 -0.04 3.20 3.24 2fqcA9 HIS 23 HD2 -0.05 0.35 -0.20 -0.04 6.97 7.02 2fqcA9 HIS 23 HE1 -0.05 -0.08 0.02 -0.04 7.75 7.60 2fqcA9 CYS 24 H 0.10 0.81 -0.11 -0.55 8.50 8.75 2fqcA9 CYS 24 HA 0.06 0.09 0.41 -0.75 4.58 4.38 2fqcA9 CYS 24 HB2 0.07 -0.01 -0.03 -0.04 2.97 2.96 2fqcA9 CYS 24 HB3 0.03 0.04 -0.08 -0.04 2.97 2.91 2fqcA9 ARG 25 H 0.02 0.07 0.04 -0.55 8.46 8.04 2fqcA9 ARG 25 HA 0.02 0.21 0.39 -0.75 4.34 4.21 2fqcA9 ARG 25 HB2 0.01 0.01 0.12 -0.04 1.90 2.00 2fqcA9 ARG 25 HB3 0.01 0.04 0.09 -0.04 1.80 1.90 2fqcA9 ARG 25 HG2 0.01 0.01 0.02 -0.04 1.67 1.66 2fqcA9 ARG 25 HG3 0.01 0.06 -0.04 -0.04 1.67 1.65 2fqcA9 ARG 25 HD2 0.02 -0.15 0.01 -0.04 3.22 3.06 2fqcA9 ARG 25 HD3 0.01 0.01 0.03 -0.04 3.22 3.23