============================================================================= 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 10.123 12.850 0.512 -99.200 -91.000 HIS 17 0.900 5.471 -8.982 5.888 -99.200 -91.000 TYR 19 0.840 1.819 -3.805 -3.557 -99.200 -91.000 PHE 21 1.000 5.519 0.355 -4.235 -99.200 -91.000 HIS 23 0.900 7.336 -3.158 3.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA3 PHE 1 HA 0.00 -0.04 0.19 -0.75 4.62 4.02 2fqcA3 PHE 1 HB2 0.01 -0.04 -0.01 -0.04 3.15 3.07 2fqcA3 PHE 1 HB3 0.00 0.06 -0.06 -0.04 3.06 3.03 2fqcA3 PHE 1 HD2 0.00 0.00 0.02 -0.04 7.28 7.26 2fqcA3 PHE 1 HE2 0.00 -0.01 0.01 -0.04 7.38 7.34 2fqcA3 PHE 1 HZ 0.00 -0.01 0.01 -0.04 7.32 7.28 2fqcA3 PRO 2 HA 0.04 0.01 0.46 -0.51 4.44 4.44 2fqcA3 PRO 2 HB2 0.02 0.04 -0.07 -0.04 2.28 2.24 2fqcA3 PRO 2 HB3 0.01 0.00 0.08 -0.04 2.02 2.07 2fqcA3 PRO 2 HG2 0.03 -0.00 0.07 -0.04 2.03 2.09 2fqcA3 PRO 2 HG3 -0.02 0.01 0.06 -0.04 2.03 2.05 2fqcA3 PRO 2 HD2 0.03 0.08 0.16 -0.04 3.68 3.91 2fqcA3 PRO 2 HD3 -0.06 0.11 0.13 -0.04 3.65 3.79 2fqcA3 ARG 3 H 0.04 0.08 0.17 -0.55 8.46 8.20 2fqcA3 ARG 3 HA 0.06 0.15 0.47 -0.75 4.34 4.26 2fqcA3 ARG 3 HB2 0.04 0.01 0.03 -0.04 1.90 1.94 2fqcA3 ARG 3 HB3 0.05 0.05 0.12 -0.04 1.80 1.97 2fqcA3 ARG 3 HG2 0.03 -0.05 0.14 -0.04 1.67 1.75 2fqcA3 ARG 3 HG3 0.03 -0.02 -0.04 -0.04 1.67 1.60 2fqcA3 ARG 3 HD2 0.03 0.03 0.03 -0.04 3.22 3.27 2fqcA3 ARG 3 HD3 0.02 -0.02 0.01 -0.04 3.22 3.18 2fqcA3 PRO 4 HA 0.01 0.06 0.41 -0.51 4.44 4.41 2fqcA3 PRO 4 HB2 0.08 -0.20 0.08 -0.04 2.28 2.19 2fqcA3 PRO 4 HB3 -0.04 0.01 0.13 -0.04 2.02 2.08 2fqcA3 PRO 4 HG2 0.09 0.23 0.16 -0.04 2.03 2.46 2fqcA3 PRO 4 HG3 0.01 0.09 0.14 -0.04 2.03 2.22 2fqcA3 PRO 4 HD2 0.07 0.06 0.24 -0.04 3.68 4.01 2fqcA3 PRO 4 HD3 0.06 0.30 0.28 -0.04 3.65 4.24 2fqcA3 ARG 5 H 0.01 0.20 0.21 -0.55 8.46 8.32 2fqcA3 ARG 5 HA 0.02 0.16 0.45 -0.75 4.34 4.22 2fqcA3 ARG 5 HB2 0.01 -0.02 0.11 -0.04 1.90 1.95 2fqcA3 ARG 5 HB3 0.01 0.02 0.08 -0.04 1.80 1.88 2fqcA3 ARG 5 HG2 0.00 0.01 0.12 -0.04 1.67 1.76 2fqcA3 ARG 5 HG3 0.00 0.02 0.06 -0.04 1.67 1.71 2fqcA3 ARG 5 HD2 0.01 -0.02 0.04 -0.04 3.22 3.22 2fqcA3 ARG 5 HD3 0.01 0.06 -0.00 -0.04 3.22 3.25 2fqcA3 ILE 6 H 0.04 0.10 -0.19 -0.55 8.25 7.64 2fqcA3 ILE 6 HA 0.08 0.10 0.40 -0.75 4.18 4.00 2fqcA3 ILE 6 HB 0.22 0.04 -0.04 -0.04 1.89 2.07 2fqcA3 ILE 6 HG12 0.07 0.04 0.02 -0.04 1.49 1.57 2fqcA3 ILE 6 HG13 0.01 -0.10 0.07 -0.04 1.21 1.15 2fqcA3 ILE 6 HG23 0.38 0.00 -0.04 -0.04 0.93 1.23 2fqcA3 ILE 6 HD13 -0.06 0.03 -0.00 -0.04 0.88 0.80 2fqcA3 CYS 7 H 0.10 0.22 -0.43 -0.55 8.50 7.84 2fqcA3 CYS 7 HA 0.08 0.04 0.32 -0.75 4.58 4.26 2fqcA3 CYS 7 HB2 0.06 0.30 0.03 -0.04 2.97 3.33 2fqcA3 CYS 7 HB3 0.06 -0.04 0.00 -0.04 2.97 2.95 2fqcA3 ASN 8 H 0.03 0.33 -0.60 -0.55 8.53 7.74 2fqcA3 ASN 8 HA 0.01 0.05 0.38 -0.75 4.76 4.44 2fqcA3 ASN 8 HB2 0.01 0.15 0.16 -0.04 2.88 3.16 2fqcA3 ASN 8 HB3 0.01 -0.02 0.02 -0.04 2.79 2.76 2fqcA3 ASN 8 HD21 0.02 0.14 0.19 -0.04 7.03 7.34 2fqcA3 ASN 8 HD22 0.02 -0.02 0.04 -0.04 7.74 7.74 2fqcA3 LEU 9 H 0.01 0.30 -0.11 -0.55 8.37 8.02 2fqcA3 LEU 9 HA -0.02 0.06 0.45 -0.75 4.35 4.09 2fqcA3 LEU 9 HB2 -0.03 0.06 0.03 -0.04 1.64 1.66 2fqcA3 LEU 9 HB3 -0.01 -0.01 0.06 -0.04 1.64 1.64 2fqcA3 LEU 9 HG 0.02 0.06 0.18 -0.04 1.64 1.86 2fqcA3 LEU 9 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 2fqcA3 LEU 9 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.84 2fqcA3 ALA 10 H -0.07 0.51 -0.20 -0.55 8.40 8.11 2fqcA3 ALA 10 HA -0.33 0.00 0.25 -0.75 4.34 3.51 2fqcA3 ALA 10 HB3 -0.19 0.05 -0.03 -0.04 1.41 1.20 2fqcA3 CYS 11 H -0.04 0.66 -0.17 -0.55 8.50 8.40 2fqcA3 CYS 11 HA -0.02 -0.03 0.34 -0.75 4.58 4.12 2fqcA3 CYS 11 HB2 -0.01 0.11 0.08 -0.04 2.97 3.10 2fqcA3 CYS 11 HB3 -0.01 -0.06 0.03 -0.04 2.97 2.89 2fqcA3 ARG 12 H -0.03 0.41 -0.18 -0.55 8.46 8.11 2fqcA3 ARG 12 HA -0.01 0.04 0.41 -0.75 4.34 4.02 2fqcA3 ARG 12 HB2 -0.01 0.02 0.15 -0.04 1.90 2.02 2fqcA3 ARG 12 HB3 -0.02 0.08 0.19 -0.04 1.80 2.00 2fqcA3 ARG 12 HG2 -0.01 0.02 -0.20 -0.04 1.67 1.44 2fqcA3 ARG 12 HG3 -0.01 -0.02 0.06 -0.04 1.67 1.65 2fqcA3 ARG 12 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2fqcA3 ARG 12 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.16 2fqcA3 ALA 13 H -0.06 0.57 -0.17 -0.55 8.40 8.20 2fqcA3 ALA 13 HA -0.03 0.14 0.65 -0.75 4.34 4.35 2fqcA3 ALA 13 HB3 -0.06 0.02 0.08 -0.04 1.41 1.42 2fqcA3 GLY 14 H -0.04 0.25 -0.75 -0.55 8.43 7.34 2fqcA3 GLY 14 HA2 -0.02 0.06 0.35 -0.51 4.01 3.89 2fqcA3 GLY 14 HA3 -0.01 0.06 0.39 -0.51 4.01 3.94 2fqcA3 ILE 15 H -0.10 0.34 -0.36 -0.55 8.25 7.58 2fqcA3 ILE 15 HA -0.01 0.15 0.63 -0.75 4.18 4.20 2fqcA3 ILE 15 HB -0.13 -0.08 0.14 -0.04 1.89 1.78 2fqcA3 ILE 15 HG12 -0.22 0.08 0.00 -0.04 1.49 1.31 2fqcA3 ILE 15 HG13 -0.60 -0.07 -0.10 -0.04 1.21 0.40 2fqcA3 ILE 15 HG23 -0.03 0.06 -0.07 -0.04 0.93 0.85 2fqcA3 ILE 15 HD13 -0.42 -0.01 -0.09 -0.04 0.88 0.32 2fqcA3 GLY 16 H -0.02 0.17 -0.81 -0.55 8.43 7.22 2fqcA3 GLY 16 HA2 0.00 0.21 0.47 -0.51 4.01 4.18 2fqcA3 GLY 16 HA3 0.04 0.27 0.22 -0.51 4.01 4.02 2fqcA3 HIS 17 H 0.15 0.18 -0.24 -0.55 8.41 7.96 2fqcA3 HIS 17 HA 0.11 0.11 0.38 -0.75 4.63 4.47 2fqcA3 HIS 17 HB2 0.01 0.03 0.07 -0.04 3.26 3.33 2fqcA3 HIS 17 HB3 0.02 -0.00 -0.03 -0.04 3.20 3.15 2fqcA3 HIS 17 HD2 -0.13 0.04 0.09 -0.04 6.97 6.93 2fqcA3 HIS 17 HE1 -0.03 -0.03 -0.01 -0.04 7.75 7.64 2fqcA3 LYS 18 H 0.13 0.08 -0.54 -0.55 8.42 7.54 2fqcA3 LYS 18 HA 0.02 0.08 0.52 -0.75 4.32 4.20 2fqcA3 LYS 18 HB2 0.05 -0.04 0.04 -0.04 1.87 1.87 2fqcA3 LYS 18 HB3 0.16 0.11 0.10 -0.04 1.79 2.12 2fqcA3 LYS 18 HG2 0.11 -0.04 -0.02 -0.04 1.46 1.47 2fqcA3 LYS 18 HG3 0.14 -0.01 -0.19 -0.04 1.46 1.35 2fqcA3 LYS 18 HD2 -0.01 -0.04 0.02 -0.04 1.69 1.62 2fqcA3 LYS 18 HD3 -0.01 0.05 0.13 -0.04 1.68 1.81 2fqcA3 LYS 18 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 2fqcA3 LYS 18 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 2fqcA3 TYR 19 H 0.20 0.44 -0.18 -0.55 8.29 8.21 2fqcA3 TYR 19 HA -0.40 0.11 0.65 -0.75 4.56 4.17 2fqcA3 TYR 19 HB2 -0.15 0.19 0.09 -0.04 3.06 3.15 2fqcA3 TYR 19 HB3 -0.51 -0.20 -0.10 -0.04 2.98 2.13 2fqcA3 TYR 19 HD2 0.02 -0.07 -0.22 -0.04 7.15 6.83 2fqcA3 TYR 19 HE2 0.06 -0.02 -0.07 -0.04 6.85 6.77 2fqcA3 PRO 20 HA -0.83 0.16 0.31 -0.51 4.44 3.57 2fqcA3 PRO 20 HB2 -0.15 0.02 -0.03 -0.04 2.28 2.08 2fqcA3 PRO 20 HB3 -0.11 0.07 0.09 -0.04 2.02 2.03 2fqcA3 PRO 20 HG2 -0.48 -0.09 0.12 -0.04 2.03 1.53 2fqcA3 PRO 20 HG3 -0.21 0.07 0.10 -0.04 2.03 1.95 2fqcA3 PRO 20 HD2 -0.73 0.01 0.27 -0.04 3.68 3.19 2fqcA3 PRO 20 HD3 -0.26 0.40 0.24 -0.04 3.65 3.99 2fqcA3 PHE 21 H -0.92 0.13 -0.14 -0.55 8.34 6.86 2fqcA3 PHE 21 HA -0.08 0.18 0.54 -0.75 4.62 4.50 2fqcA3 PHE 21 HB2 -0.02 0.01 0.14 -0.04 3.15 3.24 2fqcA3 PHE 21 HB3 -0.05 0.02 0.06 -0.04 3.06 3.06 2fqcA3 PHE 21 HD2 -0.01 0.02 -0.22 -0.04 7.28 7.03 2fqcA3 PHE 21 HE2 0.04 -0.01 -0.06 -0.04 7.38 7.30 2fqcA3 PHE 21 HZ -0.22 0.01 -0.03 -0.04 7.32 7.04 2fqcA3 CYS 22 H -0.28 0.36 -0.99 -0.55 8.50 7.04 2fqcA3 CYS 22 HA 0.10 0.13 0.60 -0.75 4.58 4.66 2fqcA3 CYS 22 HB2 0.21 -0.01 -0.05 -0.04 2.97 3.07 2fqcA3 CYS 22 HB3 0.09 -0.07 0.16 -0.04 2.97 3.10 2fqcA3 HIS 23 H -0.00 0.15 -0.12 -0.55 8.41 7.89 2fqcA3 HIS 23 HA 0.04 0.73 0.54 -0.75 4.63 5.19 2fqcA3 HIS 23 HB2 0.02 -0.08 0.14 -0.04 3.26 3.31 2fqcA3 HIS 23 HB3 0.01 -0.06 0.15 -0.04 3.20 3.25 2fqcA3 HIS 23 HD2 0.02 -0.07 0.08 -0.04 6.97 6.95 2fqcA3 HIS 23 HE1 0.03 0.08 -0.29 -0.04 7.75 7.53 2fqcA3 CYS 24 H 0.07 0.73 -0.28 -0.55 8.50 8.47 2fqcA3 CYS 24 HA 0.04 0.10 0.42 -0.75 4.58 4.39 2fqcA3 CYS 24 HB2 0.03 0.00 -0.05 -0.04 2.97 2.92 2fqcA3 CYS 24 HB3 0.01 -0.01 -0.09 -0.04 2.97 2.84 2fqcA3 ARG 25 H 0.01 0.08 0.04 -0.55 8.46 8.04 2fqcA3 ARG 25 HA -0.00 0.15 0.42 -0.75 4.34 4.15 2fqcA3 ARG 25 HB2 -0.02 0.15 -0.26 -0.04 1.90 1.73 2fqcA3 ARG 25 HB3 -0.01 -0.01 -0.04 -0.04 1.80 1.70 2fqcA3 ARG 25 HG2 -0.03 -0.00 -0.00 -0.04 1.67 1.59 2fqcA3 ARG 25 HG3 -0.02 -0.02 0.05 -0.04 1.67 1.64 2fqcA3 ARG 25 HD2 -0.01 0.00 0.10 -0.04 3.22 3.27 2fqcA3 ARG 25 HD3 -0.04 0.03 0.04 -0.04 3.22 3.21