============================================================================= 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 4.138 15.175 7.052 -99.200 -91.000 HIS 17 0.900 2.888 -7.594 7.035 -99.200 -91.000 TYR 19 0.840 1.816 -3.926 -3.577 -99.200 -91.000 PHE 21 1.000 5.341 0.248 -4.160 -99.200 -91.000 HIS 23 0.900 7.041 -3.315 6.077 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA12 PHE 1 HA 0.01 -0.05 0.20 -0.75 4.62 4.03 2fqcA12 PHE 1 HB2 0.01 -0.05 -0.00 -0.04 3.15 3.07 2fqcA12 PHE 1 HB3 0.01 0.08 -0.05 -0.04 3.06 3.06 2fqcA12 PHE 1 HD2 0.01 0.01 0.02 -0.04 7.28 7.27 2fqcA12 PHE 1 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 2fqcA12 PHE 1 HZ 0.01 -0.01 0.01 -0.04 7.32 7.28 2fqcA12 PRO 2 HA 0.05 0.02 0.46 -0.51 4.44 4.45 2fqcA12 PRO 2 HB2 0.04 0.01 0.01 -0.04 2.28 2.29 2fqcA12 PRO 2 HB3 0.02 -0.01 0.08 -0.04 2.02 2.06 2fqcA12 PRO 2 HG2 -0.01 0.01 0.07 -0.04 2.03 2.07 2fqcA12 PRO 2 HG3 -0.02 0.03 0.07 -0.04 2.03 2.07 2fqcA12 PRO 2 HD2 0.06 0.09 0.17 -0.04 3.68 3.96 2fqcA12 PRO 2 HD3 -0.08 0.12 0.17 -0.04 3.65 3.81 2fqcA12 ARG 3 H 0.04 0.17 0.18 -0.55 8.46 8.30 2fqcA12 ARG 3 HA 0.06 0.11 0.51 -0.75 4.34 4.27 2fqcA12 ARG 3 HB2 0.06 -0.01 0.02 -0.04 1.90 1.93 2fqcA12 ARG 3 HB3 0.07 0.17 -0.15 -0.04 1.80 1.85 2fqcA12 ARG 3 HG2 0.06 0.18 -0.10 -0.04 1.67 1.77 2fqcA12 ARG 3 HG3 0.05 -0.10 -0.12 -0.04 1.67 1.46 2fqcA12 ARG 3 HD2 0.04 0.05 -0.10 -0.04 3.22 3.17 2fqcA12 ARG 3 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.12 2fqcA12 PRO 4 HA -0.00 0.04 0.50 -0.51 4.44 4.47 2fqcA12 PRO 4 HB2 0.12 -0.14 0.06 -0.04 2.28 2.28 2fqcA12 PRO 4 HB3 -0.07 0.02 0.12 -0.04 2.02 2.05 2fqcA12 PRO 4 HG2 0.17 0.31 0.14 -0.04 2.03 2.62 2fqcA12 PRO 4 HG3 0.01 0.03 0.10 -0.04 2.03 2.13 2fqcA12 PRO 4 HD2 0.10 0.14 0.24 -0.04 3.68 4.13 2fqcA12 PRO 4 HD3 0.07 0.18 0.21 -0.04 3.65 4.06 2fqcA12 ARG 5 H 0.01 0.19 0.25 -0.55 8.46 8.36 2fqcA12 ARG 5 HA 0.03 0.18 0.47 -0.75 4.34 4.27 2fqcA12 ARG 5 HB2 0.01 -0.02 0.13 -0.04 1.90 1.98 2fqcA12 ARG 5 HB3 0.02 0.02 0.10 -0.04 1.80 1.89 2fqcA12 ARG 5 HG2 0.02 0.07 0.08 -0.04 1.67 1.79 2fqcA12 ARG 5 HG3 0.01 0.02 0.15 -0.04 1.67 1.80 2fqcA12 ARG 5 HD2 0.01 -0.02 0.05 -0.04 3.22 3.22 2fqcA12 ARG 5 HD3 0.01 -0.00 0.04 -0.04 3.22 3.23 2fqcA12 ILE 6 H 0.05 0.08 -0.21 -0.55 8.25 7.62 2fqcA12 ILE 6 HA 0.09 0.08 0.37 -0.75 4.18 3.97 2fqcA12 ILE 6 HB 0.28 0.04 -0.06 -0.04 1.89 2.12 2fqcA12 ILE 6 HG12 0.01 -0.10 0.07 -0.04 1.49 1.43 2fqcA12 ILE 6 HG13 0.02 0.07 0.01 -0.04 1.21 1.27 2fqcA12 ILE 6 HG23 0.40 0.01 -0.06 -0.04 0.93 1.24 2fqcA12 ILE 6 HD13 0.06 0.02 -0.01 -0.04 0.88 0.91 2fqcA12 CYS 7 H 0.12 0.28 -0.51 -0.55 8.50 7.85 2fqcA12 CYS 7 HA 0.09 0.04 0.31 -0.75 4.58 4.27 2fqcA12 CYS 7 HB2 0.07 0.21 0.04 -0.04 2.97 3.25 2fqcA12 CYS 7 HB3 0.07 -0.02 0.01 -0.04 2.97 2.98 2fqcA12 ASN 8 H 0.04 0.40 -0.56 -0.55 8.53 7.86 2fqcA12 ASN 8 HA 0.00 0.06 0.39 -0.75 4.76 4.47 2fqcA12 ASN 8 HB2 0.02 0.05 0.15 -0.04 2.88 3.06 2fqcA12 ASN 8 HB3 0.01 -0.01 0.16 -0.04 2.79 2.91 2fqcA12 ASN 8 HD21 0.01 -0.01 -0.05 -0.04 7.03 6.93 2fqcA12 ASN 8 HD22 0.00 -0.00 -0.04 -0.04 7.74 7.65 2fqcA12 LEU 9 H 0.01 0.26 -0.03 -0.55 8.37 8.06 2fqcA12 LEU 9 HA -0.03 0.07 0.48 -0.75 4.35 4.12 2fqcA12 LEU 9 HB2 -0.02 -0.00 0.06 -0.04 1.64 1.63 2fqcA12 LEU 9 HB3 -0.00 -0.00 0.10 -0.04 1.64 1.70 2fqcA12 LEU 9 HG 0.02 0.35 0.22 -0.04 1.64 2.19 2fqcA12 LEU 9 HD13 -0.04 -0.01 -0.20 -0.04 0.93 0.64 2fqcA12 LEU 9 HD23 0.05 -0.02 0.03 -0.04 0.89 0.90 2fqcA12 ALA 10 H -0.06 0.45 -0.32 -0.55 8.40 7.93 2fqcA12 ALA 10 HA -0.34 0.01 0.28 -0.75 4.34 3.53 2fqcA12 ALA 10 HB3 -0.21 0.01 -0.04 -0.04 1.41 1.13 2fqcA12 CYS 11 H -0.05 0.66 -0.13 -0.55 8.50 8.43 2fqcA12 CYS 11 HA -0.06 0.04 0.43 -0.75 4.58 4.23 2fqcA12 CYS 11 HB2 -0.03 0.12 0.14 -0.04 2.97 3.16 2fqcA12 CYS 11 HB3 -0.03 -0.06 0.05 -0.04 2.97 2.90 2fqcA12 ARG 12 H -0.05 0.40 -0.19 -0.55 8.46 8.07 2fqcA12 ARG 12 HA -0.04 0.04 0.42 -0.75 4.34 4.01 2fqcA12 ARG 12 HB2 -0.03 0.03 0.14 -0.04 1.90 2.00 2fqcA12 ARG 12 HB3 -0.04 0.05 0.18 -0.04 1.80 1.95 2fqcA12 ARG 12 HG2 -0.02 -0.04 -0.00 -0.04 1.67 1.56 2fqcA12 ARG 12 HG3 -0.03 0.02 -0.20 -0.04 1.67 1.42 2fqcA12 ARG 12 HD2 -0.03 0.03 0.13 -0.04 3.22 3.31 2fqcA12 ARG 12 HD3 -0.02 -0.02 0.04 -0.04 3.22 3.18 2fqcA12 ALA 13 H -0.08 0.57 -0.15 -0.55 8.40 8.20 2fqcA12 ALA 13 HA -0.05 0.13 0.64 -0.75 4.34 4.30 2fqcA12 ALA 13 HB3 -0.07 -0.02 0.09 -0.04 1.41 1.37 2fqcA12 GLY 14 H -0.08 0.22 -0.79 -0.55 8.43 7.23 2fqcA12 GLY 14 HA2 -0.11 0.11 0.34 -0.51 4.01 3.84 2fqcA12 GLY 14 HA3 -0.10 0.01 0.40 -0.51 4.01 3.80 2fqcA12 ILE 15 H -0.14 0.32 -0.35 -0.55 8.25 7.53 2fqcA12 ILE 15 HA -0.07 0.13 0.62 -0.75 4.18 4.11 2fqcA12 ILE 15 HB -0.15 -0.09 0.14 -0.04 1.89 1.76 2fqcA12 ILE 15 HG12 -0.23 0.08 0.02 -0.04 1.49 1.32 2fqcA12 ILE 15 HG13 -0.59 -0.07 -0.09 -0.04 1.21 0.42 2fqcA12 ILE 15 HG23 -0.05 0.03 -0.06 -0.04 0.93 0.81 2fqcA12 ILE 15 HD13 -0.39 -0.01 -0.09 -0.04 0.88 0.35 2fqcA12 GLY 16 H -0.12 0.34 -0.90 -0.55 8.43 7.21 2fqcA12 GLY 16 HA2 -0.01 0.14 0.42 -0.51 4.01 4.05 2fqcA12 GLY 16 HA3 0.01 0.04 -0.04 -0.51 4.01 3.51 2fqcA12 HIS 17 H 0.02 0.18 -0.33 -0.55 8.41 7.74 2fqcA12 HIS 17 HA 0.22 0.14 0.41 -0.75 4.63 4.65 2fqcA12 HIS 17 HB2 0.04 -0.00 0.02 -0.04 3.26 3.27 2fqcA12 HIS 17 HB3 0.06 -0.03 -0.00 -0.04 3.20 3.18 2fqcA12 HIS 17 HD2 0.12 0.31 -0.18 -0.04 6.97 7.18 2fqcA12 HIS 17 HE1 0.01 -0.04 0.01 -0.04 7.75 7.69 2fqcA12 LYS 18 H 0.10 0.10 -0.52 -0.55 8.42 7.56 2fqcA12 LYS 18 HA 0.05 0.08 0.52 -0.75 4.32 4.22 2fqcA12 LYS 18 HB2 0.08 -0.04 0.03 -0.04 1.87 1.91 2fqcA12 LYS 18 HB3 0.18 0.13 0.10 -0.04 1.79 2.16 2fqcA12 LYS 18 HG2 0.16 -0.01 -0.23 -0.04 1.46 1.33 2fqcA12 LYS 18 HG3 0.05 -0.02 0.03 -0.04 1.46 1.49 2fqcA12 LYS 18 HD2 0.09 -0.01 -0.01 -0.04 1.69 1.72 2fqcA12 LYS 18 HD3 0.24 0.00 -0.02 -0.04 1.68 1.85 2fqcA12 LYS 18 HE2 0.10 -0.02 -0.02 -0.04 2.99 3.01 2fqcA12 LYS 18 HE3 0.11 -0.02 -0.05 -0.04 2.99 2.99 2fqcA12 TYR 19 H 0.18 0.44 -0.19 -0.55 8.29 8.17 2fqcA12 TYR 19 HA -0.38 0.12 0.68 -0.75 4.56 4.22 2fqcA12 TYR 19 HB2 -0.14 0.19 0.08 -0.04 3.06 3.15 2fqcA12 TYR 19 HB3 -0.60 -0.20 -0.10 -0.04 2.98 2.05 2fqcA12 TYR 19 HD2 0.03 -0.09 -0.23 -0.04 7.15 6.82 2fqcA12 TYR 19 HE2 0.07 -0.02 -0.07 -0.04 6.85 6.79 2fqcA12 PRO 20 HA -0.18 0.16 0.31 -0.51 4.44 4.22 2fqcA12 PRO 20 HB2 -0.09 -0.04 0.03 -0.04 2.28 2.14 2fqcA12 PRO 20 HB3 -0.10 0.05 0.07 -0.04 2.02 1.99 2fqcA12 PRO 20 HG2 -0.15 -0.01 0.09 -0.04 2.03 1.92 2fqcA12 PRO 20 HG3 -0.15 0.12 0.06 -0.04 2.03 2.02 2fqcA12 PRO 20 HD2 -0.65 -0.04 0.21 -0.04 3.68 3.16 2fqcA12 PRO 20 HD3 -0.29 0.58 0.39 -0.04 3.65 4.29 2fqcA12 PHE 21 H -0.70 0.13 -0.15 -0.55 8.34 7.07 2fqcA12 PHE 21 HA 0.05 0.16 0.51 -0.75 4.62 4.58 2fqcA12 PHE 21 HB2 0.04 -0.01 0.13 -0.04 3.15 3.28 2fqcA12 PHE 21 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 2fqcA12 PHE 21 HD2 0.05 0.02 -0.21 -0.04 7.28 7.10 2fqcA12 PHE 21 HE2 0.09 -0.01 -0.07 -0.04 7.38 7.34 2fqcA12 PHE 21 HZ -0.18 0.02 -0.04 -0.04 7.32 7.08 2fqcA12 CYS 22 H -0.06 0.32 -1.04 -0.55 8.50 7.17 2fqcA12 CYS 22 HA 0.17 0.14 0.61 -0.75 4.58 4.74 2fqcA12 CYS 22 HB2 0.19 -0.01 -0.04 -0.04 2.97 3.07 2fqcA12 CYS 22 HB3 0.12 -0.05 0.15 -0.04 2.97 3.15 2fqcA12 HIS 23 H 0.17 0.14 -0.13 -0.55 8.41 8.05 2fqcA12 HIS 23 HA 0.05 0.64 0.52 -0.75 4.63 5.09 2fqcA12 HIS 23 HB2 0.02 0.08 0.17 -0.04 3.26 3.49 2fqcA12 HIS 23 HB3 0.03 -0.10 0.17 -0.04 3.20 3.26 2fqcA12 HIS 23 HD2 0.12 0.17 -0.16 -0.04 6.97 7.05 2fqcA12 HIS 23 HE1 -0.06 -0.06 0.01 -0.04 7.75 7.59 2fqcA12 CYS 24 H 0.11 0.82 -0.03 -0.55 8.50 8.86 2fqcA12 CYS 24 HA 0.02 0.07 0.39 -0.75 4.58 4.31 2fqcA12 CYS 24 HB2 0.03 0.00 -0.02 -0.04 2.97 2.94 2fqcA12 CYS 24 HB3 -0.01 0.04 -0.07 -0.04 2.97 2.89 2fqcA12 ARG 25 H -0.02 0.05 0.04 -0.55 8.46 7.98 2fqcA12 ARG 25 HA -0.03 0.18 0.27 -0.75 4.34 4.00 2fqcA12 ARG 25 HB2 -0.06 0.03 0.13 -0.04 1.90 1.96 2fqcA12 ARG 25 HB3 -0.06 0.04 0.09 -0.04 1.80 1.83 2fqcA12 ARG 25 HG2 -0.01 0.05 -0.01 -0.04 1.67 1.66 2fqcA12 ARG 25 HG3 -0.02 -0.05 0.05 -0.04 1.67 1.61 2fqcA12 ARG 25 HD2 -0.03 0.00 0.03 -0.04 3.22 3.19 2fqcA12 ARG 25 HD3 -0.02 0.01 0.03 -0.04 3.22 3.19