============================================================================= 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 0.987 10.709 10.526 -99.200 -91.000 HIS 17 0.900 2.714 -7.111 7.351 -99.200 -91.000 TYR 19 0.840 1.895 -3.926 -3.539 -99.200 -91.000 PHE 21 1.000 5.355 0.143 -4.259 -99.200 -91.000 HIS 23 0.900 6.849 -3.755 5.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA10 PHE 1 HA 0.01 -0.05 0.20 -0.75 4.62 4.03 2fqcA10 PHE 1 HB2 0.01 -0.05 -0.01 -0.04 3.15 3.07 2fqcA10 PHE 1 HB3 0.02 0.08 -0.04 -0.04 3.06 3.07 2fqcA10 PHE 1 HD2 0.01 0.01 0.01 -0.04 7.28 7.27 2fqcA10 PHE 1 HE2 0.01 -0.01 0.00 -0.04 7.38 7.34 2fqcA10 PHE 1 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 2fqcA10 PRO 2 HA 0.05 0.03 0.45 -0.51 4.44 4.46 2fqcA10 PRO 2 HB2 0.04 -0.00 -0.04 -0.04 2.28 2.24 2fqcA10 PRO 2 HB3 0.02 0.00 0.09 -0.04 2.02 2.09 2fqcA10 PRO 2 HG2 0.06 0.03 0.08 -0.04 2.03 2.15 2fqcA10 PRO 2 HG3 0.00 0.01 0.07 -0.04 2.03 2.07 2fqcA10 PRO 2 HD2 0.05 0.09 0.17 -0.04 3.68 3.94 2fqcA10 PRO 2 HD3 -0.05 0.11 0.13 -0.04 3.65 3.80 2fqcA10 ARG 3 H 0.05 0.18 0.17 -0.55 8.46 8.31 2fqcA10 ARG 3 HA 0.07 0.09 0.48 -0.75 4.34 4.23 2fqcA10 ARG 3 HB2 0.07 -0.05 0.02 -0.04 1.90 1.90 2fqcA10 ARG 3 HB3 0.08 0.19 -0.11 -0.04 1.80 1.92 2fqcA10 ARG 3 HG2 0.07 0.23 -0.19 -0.04 1.67 1.74 2fqcA10 ARG 3 HG3 0.05 -0.09 -0.08 -0.04 1.67 1.52 2fqcA10 ARG 3 HD2 0.04 -0.01 -0.10 -0.04 3.22 3.11 2fqcA10 ARG 3 HD3 0.04 -0.09 -0.18 -0.04 3.22 2.95 2fqcA10 PRO 4 HA 0.03 0.07 0.45 -0.51 4.44 4.48 2fqcA10 PRO 4 HB2 0.09 -0.18 0.06 -0.04 2.28 2.22 2fqcA10 PRO 4 HB3 0.01 0.04 0.15 -0.04 2.02 2.18 2fqcA10 PRO 4 HG2 0.12 0.19 0.13 -0.04 2.03 2.43 2fqcA10 PRO 4 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2fqcA10 PRO 4 HD2 0.10 0.13 0.24 -0.04 3.68 4.11 2fqcA10 PRO 4 HD3 0.07 0.19 0.20 -0.04 3.65 4.07 2fqcA10 ARG 5 H 0.02 0.18 0.22 -0.55 8.46 8.33 2fqcA10 ARG 5 HA 0.03 0.16 0.41 -0.75 4.34 4.19 2fqcA10 ARG 5 HB2 0.02 0.06 0.18 -0.04 1.90 2.12 2fqcA10 ARG 5 HB3 0.02 -0.03 0.11 -0.04 1.80 1.86 2fqcA10 ARG 5 HG2 0.02 0.03 0.02 -0.04 1.67 1.70 2fqcA10 ARG 5 HG3 0.02 -0.03 -0.07 -0.04 1.67 1.55 2fqcA10 ARG 5 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 2fqcA10 ARG 5 HD3 0.02 -0.00 0.13 -0.04 3.22 3.32 2fqcA10 ILE 6 H 0.06 0.07 -0.27 -0.55 8.25 7.57 2fqcA10 ILE 6 HA 0.09 0.09 0.41 -0.75 4.18 4.02 2fqcA10 ILE 6 HB 0.24 0.03 -0.03 -0.04 1.89 2.09 2fqcA10 ILE 6 HG12 0.08 0.04 0.01 -0.04 1.49 1.58 2fqcA10 ILE 6 HG13 0.04 -0.10 0.05 -0.04 1.21 1.16 2fqcA10 ILE 6 HG23 0.42 0.01 -0.05 -0.04 0.93 1.27 2fqcA10 ILE 6 HD13 -0.05 0.03 -0.01 -0.04 0.88 0.81 2fqcA10 CYS 7 H 0.12 0.25 -0.32 -0.55 8.50 8.00 2fqcA10 CYS 7 HA 0.09 0.03 0.34 -0.75 4.58 4.29 2fqcA10 CYS 7 HB2 0.08 0.28 0.01 -0.04 2.97 3.30 2fqcA10 CYS 7 HB3 0.06 -0.01 0.00 -0.04 2.97 2.98 2fqcA10 ASN 8 H 0.04 0.31 -0.61 -0.55 8.53 7.72 2fqcA10 ASN 8 HA -0.00 0.07 0.41 -0.75 4.76 4.49 2fqcA10 ASN 8 HB2 0.02 0.19 0.18 -0.04 2.88 3.22 2fqcA10 ASN 8 HB3 0.00 -0.02 0.03 -0.04 2.79 2.76 2fqcA10 ASN 8 HD21 0.02 0.06 -0.04 -0.04 7.03 7.03 2fqcA10 ASN 8 HD22 0.01 -0.03 -0.01 -0.04 7.74 7.67 2fqcA10 LEU 9 H 0.01 0.30 -0.04 -0.55 8.37 8.10 2fqcA10 LEU 9 HA -0.03 0.07 0.49 -0.75 4.35 4.12 2fqcA10 LEU 9 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 2fqcA10 LEU 9 HB3 0.00 0.01 0.11 -0.04 1.64 1.71 2fqcA10 LEU 9 HG 0.03 0.37 0.25 -0.04 1.64 2.25 2fqcA10 LEU 9 HD13 -0.02 -0.02 -0.18 -0.04 0.93 0.67 2fqcA10 LEU 9 HD23 0.05 -0.02 0.03 -0.04 0.89 0.91 2fqcA10 ALA 10 H -0.06 0.48 -0.30 -0.55 8.40 7.97 2fqcA10 ALA 10 HA -0.34 0.01 0.27 -0.75 4.34 3.53 2fqcA10 ALA 10 HB3 -0.24 0.04 -0.04 -0.04 1.41 1.14 2fqcA10 CYS 11 H -0.07 0.62 -0.18 -0.55 8.50 8.31 2fqcA10 CYS 11 HA -0.11 -0.10 0.39 -0.75 4.58 4.00 2fqcA10 CYS 11 HB2 -0.05 0.14 0.12 -0.04 2.97 3.15 2fqcA10 CYS 11 HB3 -0.06 -0.05 0.05 -0.04 2.97 2.86 2fqcA10 ARG 12 H -0.06 0.41 -0.21 -0.55 8.46 8.05 2fqcA10 ARG 12 HA -0.05 0.05 0.43 -0.75 4.34 4.01 2fqcA10 ARG 12 HB2 -0.03 0.05 0.14 -0.04 1.90 2.01 2fqcA10 ARG 12 HB3 -0.05 0.05 0.18 -0.04 1.80 1.95 2fqcA10 ARG 12 HG2 -0.03 -0.01 0.05 -0.04 1.67 1.64 2fqcA10 ARG 12 HG3 -0.02 -0.03 0.01 -0.04 1.67 1.58 2fqcA10 ARG 12 HD2 -0.03 -0.02 -0.08 -0.04 3.22 3.04 2fqcA10 ARG 12 HD3 -0.04 0.06 -0.62 -0.04 3.22 2.58 2fqcA10 ALA 13 H -0.09 0.63 -0.09 -0.55 8.40 8.30 2fqcA10 ALA 13 HA -0.06 0.12 0.58 -0.75 4.34 4.23 2fqcA10 ALA 13 HB3 -0.08 0.03 0.10 -0.04 1.41 1.42 2fqcA10 GLY 14 H -0.11 0.20 -0.89 -0.55 8.43 7.08 2fqcA10 GLY 14 HA2 -0.16 -0.03 0.32 -0.51 4.01 3.63 2fqcA10 GLY 14 HA3 -0.12 0.08 0.39 -0.51 4.01 3.85 2fqcA10 ILE 15 H -0.18 0.32 -0.37 -0.55 8.25 7.47 2fqcA10 ILE 15 HA -0.10 0.18 0.61 -0.75 4.18 4.11 2fqcA10 ILE 15 HB -0.24 -0.07 0.13 -0.04 1.89 1.67 2fqcA10 ILE 15 HG12 -0.27 0.06 0.01 -0.04 1.49 1.25 2fqcA10 ILE 15 HG13 -0.66 -0.08 -0.11 -0.04 1.21 0.32 2fqcA10 ILE 15 HG23 -0.07 0.03 -0.07 -0.04 0.93 0.78 2fqcA10 ILE 15 HD13 -0.38 -0.01 -0.07 -0.04 0.88 0.37 2fqcA10 GLY 16 H -0.20 0.13 -0.84 -0.55 8.43 6.97 2fqcA10 GLY 16 HA2 -0.11 0.19 0.44 -0.51 4.01 4.02 2fqcA10 GLY 16 HA3 -0.15 -0.07 -0.00 -0.51 4.01 3.27 2fqcA10 HIS 17 H -0.17 0.20 -0.24 -0.55 8.41 7.66 2fqcA10 HIS 17 HA -0.49 0.12 0.37 -0.75 4.63 3.87 2fqcA10 HIS 17 HB2 -0.08 0.01 0.03 -0.04 3.26 3.18 2fqcA10 HIS 17 HB3 -0.07 -0.06 0.03 -0.04 3.20 3.06 2fqcA10 HIS 17 HD2 -0.47 0.15 -0.18 -0.04 6.97 6.42 2fqcA10 HIS 17 HE1 -0.06 -0.10 0.01 -0.04 7.75 7.56 2fqcA10 LYS 18 H 0.04 0.08 -0.77 -0.55 8.42 7.22 2fqcA10 LYS 18 HA 0.10 0.11 0.61 -0.75 4.32 4.39 2fqcA10 LYS 18 HB2 0.10 0.07 0.09 -0.04 1.87 2.09 2fqcA10 LYS 18 HB3 0.18 -0.06 -0.04 -0.04 1.79 1.83 2fqcA10 LYS 18 HG2 0.06 -0.03 -0.01 -0.04 1.46 1.44 2fqcA10 LYS 18 HG3 0.06 0.00 -0.01 -0.04 1.46 1.47 2fqcA10 LYS 18 HD2 0.07 -0.04 -0.32 -0.04 1.69 1.36 2fqcA10 LYS 18 HD3 0.01 0.03 -0.02 -0.04 1.68 1.67 2fqcA10 LYS 18 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 2fqcA10 LYS 18 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2fqcA10 TYR 19 H 0.17 0.42 -0.12 -0.55 8.29 8.20 2fqcA10 TYR 19 HA -0.32 0.11 0.65 -0.75 4.56 4.25 2fqcA10 TYR 19 HB2 -0.15 0.21 0.11 -0.04 3.06 3.19 2fqcA10 TYR 19 HB3 -0.61 -0.22 -0.09 -0.04 2.98 2.02 2fqcA10 TYR 19 HD2 -0.02 -0.07 -0.23 -0.04 7.15 6.79 2fqcA10 TYR 19 HE2 0.07 -0.02 -0.07 -0.04 6.85 6.79 2fqcA10 PRO 20 HA -0.04 0.16 0.31 -0.51 4.44 4.36 2fqcA10 PRO 20 HB2 -0.04 -0.04 0.03 -0.04 2.28 2.19 2fqcA10 PRO 20 HB3 -0.05 0.05 0.07 -0.04 2.02 2.05 2fqcA10 PRO 20 HG2 -0.09 -0.01 0.09 -0.04 2.03 1.98 2fqcA10 PRO 20 HG3 -0.07 0.12 0.07 -0.04 2.03 2.11 2fqcA10 PRO 20 HD2 -0.57 -0.04 0.21 -0.04 3.68 3.24 2fqcA10 PRO 20 HD3 -0.20 0.54 0.40 -0.04 3.65 4.34 2fqcA10 PHE 21 H -0.63 0.13 -0.14 -0.55 8.34 7.15 2fqcA10 PHE 21 HA 0.05 0.16 0.52 -0.75 4.62 4.60 2fqcA10 PHE 21 HB2 0.04 -0.01 0.13 -0.04 3.15 3.27 2fqcA10 PHE 21 HB3 0.02 0.02 0.06 -0.04 3.06 3.12 2fqcA10 PHE 21 HD2 0.04 0.01 -0.20 -0.04 7.28 7.10 2fqcA10 PHE 21 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 2fqcA10 PHE 21 HZ -0.24 0.02 -0.04 -0.04 7.32 7.01 2fqcA10 CYS 22 H -0.06 0.31 -0.99 -0.55 8.50 7.22 2fqcA10 CYS 22 HA 0.16 0.14 0.62 -0.75 4.58 4.74 2fqcA10 CYS 22 HB2 0.20 -0.02 -0.04 -0.04 2.97 3.07 2fqcA10 CYS 22 HB3 0.10 -0.06 0.17 -0.04 2.97 3.14 2fqcA10 HIS 23 H 0.17 0.14 -0.14 -0.55 8.41 8.04 2fqcA10 HIS 23 HA 0.05 0.66 0.51 -0.75 4.63 5.10 2fqcA10 HIS 23 HB2 0.02 0.07 0.16 -0.04 3.26 3.47 2fqcA10 HIS 23 HB3 0.04 -0.10 0.17 -0.04 3.20 3.27 2fqcA10 HIS 23 HD2 0.00 -0.07 0.03 -0.04 6.97 6.88 2fqcA10 HIS 23 HE1 -0.03 0.09 0.03 -0.04 7.75 7.79 2fqcA10 CYS 24 H -0.00 0.77 -0.20 -0.55 8.50 8.52 2fqcA10 CYS 24 HA -0.02 0.11 0.36 -0.75 4.58 4.27 2fqcA10 CYS 24 HB2 -0.02 0.03 -0.02 -0.04 2.97 2.93 2fqcA10 CYS 24 HB3 -0.09 -0.07 -0.08 -0.04 2.97 2.69 2fqcA10 ARG 25 H -0.09 0.11 0.03 -0.55 8.46 7.96 2fqcA10 ARG 25 HA -0.20 0.15 0.19 -0.75 4.34 3.72 2fqcA10 ARG 25 HB2 -0.08 0.01 0.09 -0.04 1.90 1.87 2fqcA10 ARG 25 HB3 -0.12 0.03 0.11 -0.04 1.80 1.78 2fqcA10 ARG 25 HG2 -0.17 0.03 0.07 -0.04 1.67 1.56 2fqcA10 ARG 25 HG3 -0.09 0.01 0.05 -0.04 1.67 1.60 2fqcA10 ARG 25 HD2 -0.06 -0.00 0.03 -0.04 3.22 3.15 2fqcA10 ARG 25 HD3 -0.06 -0.01 0.03 -0.04 3.22 3.14