============================================================================= 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 7.747 14.618 5.179 -99.200 -91.000 HIS 17 0.900 5.996 -8.598 5.711 -99.200 -91.000 TYR 19 0.840 2.002 -4.154 -3.793 -99.200 -91.000 PHE 21 1.000 5.548 -0.086 -4.257 -99.200 -91.000 HIS 23 0.900 6.549 -2.733 6.292 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA14 PHE 1 HA 0.01 -0.06 0.20 -0.75 4.62 4.02 2fqcA14 PHE 1 HB2 0.01 -0.04 0.01 -0.04 3.15 3.09 2fqcA14 PHE 1 HB3 0.01 0.08 -0.02 -0.04 3.06 3.09 2fqcA14 PHE 1 HD2 0.01 0.01 0.03 -0.04 7.28 7.28 2fqcA14 PHE 1 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 2fqcA14 PHE 1 HZ 0.00 -0.02 0.01 -0.04 7.32 7.28 2fqcA14 PRO 2 HA 0.04 0.03 0.44 -0.51 4.44 4.44 2fqcA14 PRO 2 HB2 0.03 -0.01 -0.06 -0.04 2.28 2.20 2fqcA14 PRO 2 HB3 0.01 0.00 0.09 -0.04 2.02 2.08 2fqcA14 PRO 2 HG2 0.05 0.02 0.06 -0.04 2.03 2.12 2fqcA14 PRO 2 HG3 -0.02 0.01 0.06 -0.04 2.03 2.05 2fqcA14 PRO 2 HD2 0.02 0.09 0.18 -0.04 3.68 3.93 2fqcA14 PRO 2 HD3 -0.07 0.11 0.14 -0.04 3.65 3.78 2fqcA14 ARG 3 H 0.04 0.17 0.16 -0.55 8.46 8.28 2fqcA14 ARG 3 HA 0.06 0.18 0.70 -0.75 4.34 4.54 2fqcA14 ARG 3 HB2 0.06 -0.00 0.01 -0.04 1.90 1.92 2fqcA14 ARG 3 HB3 0.06 0.15 -0.15 -0.04 1.80 1.83 2fqcA14 ARG 3 HG2 0.05 0.01 0.02 -0.04 1.67 1.71 2fqcA14 ARG 3 HG3 0.04 -0.07 -0.08 -0.04 1.67 1.52 2fqcA14 ARG 3 HD2 0.05 0.09 -0.06 -0.04 3.22 3.25 2fqcA14 ARG 3 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.15 2fqcA14 PRO 4 HA 0.02 0.04 0.46 -0.51 4.44 4.44 2fqcA14 PRO 4 HB2 0.11 -0.15 0.09 -0.04 2.28 2.29 2fqcA14 PRO 4 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 2fqcA14 PRO 4 HG2 0.12 0.18 0.10 -0.04 2.03 2.39 2fqcA14 PRO 4 HG3 0.01 0.06 0.08 -0.04 2.03 2.13 2fqcA14 PRO 4 HD2 0.09 0.16 0.23 -0.04 3.68 4.12 2fqcA14 PRO 4 HD3 0.06 0.22 0.18 -0.04 3.65 4.07 2fqcA14 ARG 5 H 0.02 0.19 0.25 -0.55 8.46 8.37 2fqcA14 ARG 5 HA 0.03 0.17 0.46 -0.75 4.34 4.25 2fqcA14 ARG 5 HB2 0.02 -0.02 0.12 -0.04 1.90 1.98 2fqcA14 ARG 5 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 2fqcA14 ARG 5 HG2 0.02 0.07 0.09 -0.04 1.67 1.80 2fqcA14 ARG 5 HG3 0.01 -0.00 0.15 -0.04 1.67 1.79 2fqcA14 ARG 5 HD2 0.01 0.00 0.04 -0.04 3.22 3.24 2fqcA14 ARG 5 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 2fqcA14 ILE 6 H 0.06 0.07 -0.26 -0.55 8.25 7.57 2fqcA14 ILE 6 HA 0.06 0.11 0.41 -0.75 4.18 4.01 2fqcA14 ILE 6 HB 0.21 0.03 -0.03 -0.04 1.89 2.06 2fqcA14 ILE 6 HG12 0.07 0.05 0.02 -0.04 1.49 1.59 2fqcA14 ILE 6 HG13 0.05 -0.10 0.06 -0.04 1.21 1.18 2fqcA14 ILE 6 HG23 0.26 0.01 -0.03 -0.04 0.93 1.12 2fqcA14 ILE 6 HD13 0.06 0.03 -0.00 -0.04 0.88 0.92 2fqcA14 CYS 7 H 0.11 0.26 -0.39 -0.55 8.50 7.93 2fqcA14 CYS 7 HA 0.07 0.03 0.33 -0.75 4.58 4.27 2fqcA14 CYS 7 HB2 0.07 0.26 0.05 -0.04 2.97 3.31 2fqcA14 CYS 7 HB3 0.06 -0.01 0.01 -0.04 2.97 2.99 2fqcA14 ASN 8 H 0.03 0.30 -0.59 -0.55 8.53 7.73 2fqcA14 ASN 8 HA 0.00 0.06 0.39 -0.75 4.76 4.47 2fqcA14 ASN 8 HB2 0.01 0.16 0.16 -0.04 2.88 3.17 2fqcA14 ASN 8 HB3 0.01 -0.02 0.04 -0.04 2.79 2.77 2fqcA14 ASN 8 HD21 0.02 0.12 0.19 -0.04 7.03 7.32 2fqcA14 ASN 8 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2fqcA14 LEU 9 H 0.01 0.28 -0.14 -0.55 8.37 7.97 2fqcA14 LEU 9 HA -0.02 0.06 0.48 -0.75 4.35 4.12 2fqcA14 LEU 9 HB2 -0.02 0.07 0.04 -0.04 1.64 1.68 2fqcA14 LEU 9 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.65 2fqcA14 LEU 9 HG 0.02 0.06 0.19 -0.04 1.64 1.87 2fqcA14 LEU 9 HD13 0.03 -0.02 0.02 -0.04 0.93 0.91 2fqcA14 LEU 9 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 2fqcA14 ALA 10 H -0.05 0.55 -0.16 -0.55 8.40 8.20 2fqcA14 ALA 10 HA -0.26 -0.01 0.27 -0.75 4.34 3.59 2fqcA14 ALA 10 HB3 -0.17 0.03 -0.01 -0.04 1.41 1.22 2fqcA14 CYS 11 H -0.05 0.60 -0.21 -0.55 8.50 8.30 2fqcA14 CYS 11 HA -0.05 -0.00 0.36 -0.75 4.58 4.13 2fqcA14 CYS 11 HB2 -0.03 0.07 0.07 -0.04 2.97 3.05 2fqcA14 CYS 11 HB3 -0.03 0.01 0.05 -0.04 2.97 2.96 2fqcA14 ARG 12 H -0.04 0.31 -0.24 -0.55 8.46 7.95 2fqcA14 ARG 12 HA -0.03 0.04 0.42 -0.75 4.34 4.03 2fqcA14 ARG 12 HB2 -0.03 0.10 0.20 -0.04 1.90 2.13 2fqcA14 ARG 12 HB3 -0.02 -0.04 0.05 -0.04 1.80 1.74 2fqcA14 ARG 12 HG2 -0.02 -0.04 0.06 -0.04 1.67 1.63 2fqcA14 ARG 12 HG3 -0.02 0.25 0.17 -0.04 1.67 2.03 2fqcA14 ARG 12 HD2 -0.01 -0.04 -0.00 -0.04 3.22 3.12 2fqcA14 ARG 12 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.15 2fqcA14 ALA 13 H -0.06 0.65 -0.09 -0.55 8.40 8.34 2fqcA14 ALA 13 HA -0.04 0.10 0.55 -0.75 4.34 4.21 2fqcA14 ALA 13 HB3 -0.07 -0.00 0.08 -0.04 1.41 1.38 2fqcA14 GLY 14 H -0.05 0.32 -0.92 -0.55 8.43 7.23 2fqcA14 GLY 14 HA2 -0.04 0.10 0.33 -0.51 4.01 3.89 2fqcA14 GLY 14 HA3 -0.03 0.03 0.37 -0.51 4.01 3.87 2fqcA14 ILE 15 H -0.11 0.58 -0.28 -0.55 8.25 7.88 2fqcA14 ILE 15 HA -0.04 0.19 0.83 -0.75 4.18 4.40 2fqcA14 ILE 15 HB -0.29 -0.10 0.15 -0.04 1.89 1.60 2fqcA14 ILE 15 HG12 -0.23 0.11 -0.01 -0.04 1.49 1.32 2fqcA14 ILE 15 HG13 -0.50 -0.08 -0.05 -0.04 1.21 0.53 2fqcA14 ILE 15 HG23 -0.06 0.04 -0.09 -0.04 0.93 0.78 2fqcA14 ILE 15 HD13 -0.61 -0.01 -0.07 -0.04 0.88 0.15 2fqcA14 GLY 16 H -0.06 0.17 -0.58 -0.55 8.43 7.42 2fqcA14 GLY 16 HA2 -0.06 0.26 0.46 -0.51 4.01 4.16 2fqcA14 GLY 16 HA3 -0.07 0.12 0.15 -0.51 4.01 3.69 2fqcA14 HIS 17 H 0.08 0.12 -0.28 -0.55 8.41 7.79 2fqcA14 HIS 17 HA 0.11 0.18 0.53 -0.75 4.63 4.70 2fqcA14 HIS 17 HB2 -0.02 -0.01 0.01 -0.04 3.26 3.21 2fqcA14 HIS 17 HB3 0.01 0.02 -0.06 -0.04 3.20 3.13 2fqcA14 HIS 17 HD2 0.03 -0.01 -0.01 -0.04 6.97 6.93 2fqcA14 HIS 17 HE1 0.03 -0.02 0.00 -0.04 7.75 7.72 2fqcA14 LYS 18 H 0.11 -0.00 -0.60 -0.55 8.42 7.37 2fqcA14 LYS 18 HA 0.14 0.10 0.54 -0.75 4.32 4.34 2fqcA14 LYS 18 HB2 0.13 0.06 0.14 -0.04 1.87 2.16 2fqcA14 LYS 18 HB3 0.22 -0.04 -0.01 -0.04 1.79 1.93 2fqcA14 LYS 18 HG2 0.06 0.01 0.02 -0.04 1.46 1.51 2fqcA14 LYS 18 HG3 0.07 0.00 -0.01 -0.04 1.46 1.48 2fqcA14 LYS 18 HD2 0.07 -0.11 -0.15 -0.04 1.69 1.47 2fqcA14 LYS 18 HD3 0.03 -0.08 0.17 -0.04 1.68 1.76 2fqcA14 LYS 18 HE2 -0.00 -0.05 -0.00 -0.04 2.99 2.89 2fqcA14 LYS 18 HE3 -0.01 0.01 0.06 -0.04 2.99 3.01 2fqcA14 TYR 19 H 0.16 0.59 -0.11 -0.55 8.29 8.38 2fqcA14 TYR 19 HA -0.36 0.15 0.75 -0.75 4.56 4.35 2fqcA14 TYR 19 HB2 -0.18 0.18 0.10 -0.04 3.06 3.13 2fqcA14 TYR 19 HB3 -0.73 -0.19 -0.07 -0.04 2.98 1.95 2fqcA14 TYR 19 HD2 0.02 -0.10 -0.28 -0.04 7.15 6.74 2fqcA14 TYR 19 HE2 0.08 -0.01 -0.07 -0.04 6.85 6.81 2fqcA14 PRO 20 HA -0.08 0.16 0.29 -0.51 4.44 4.30 2fqcA14 PRO 20 HB2 -0.05 -0.03 0.02 -0.04 2.28 2.18 2fqcA14 PRO 20 HB3 -0.07 0.05 0.06 -0.04 2.02 2.02 2fqcA14 PRO 20 HG2 -0.09 0.00 0.08 -0.04 2.03 1.98 2fqcA14 PRO 20 HG3 -0.08 0.12 0.04 -0.04 2.03 2.07 2fqcA14 PRO 20 HD2 -0.54 -0.02 0.21 -0.04 3.68 3.28 2fqcA14 PRO 20 HD3 -0.21 0.53 0.31 -0.04 3.65 4.25 2fqcA14 PHE 21 H -0.63 0.13 -0.16 -0.55 8.34 7.13 2fqcA14 PHE 21 HA 0.04 0.16 0.51 -0.75 4.62 4.57 2fqcA14 PHE 21 HB2 0.04 0.00 0.11 -0.04 3.15 3.26 2fqcA14 PHE 21 HB3 0.02 0.02 0.07 -0.04 3.06 3.13 2fqcA14 PHE 21 HD2 0.05 0.02 -0.18 -0.04 7.28 7.12 2fqcA14 PHE 21 HE2 0.08 -0.01 -0.05 -0.04 7.38 7.36 2fqcA14 PHE 21 HZ -0.21 0.02 -0.03 -0.04 7.32 7.05 2fqcA14 CYS 22 H -0.11 0.28 -0.90 -0.55 8.50 7.23 2fqcA14 CYS 22 HA 0.15 0.18 0.78 -0.75 4.58 4.93 2fqcA14 CYS 22 HB2 0.13 0.01 0.02 -0.04 2.97 3.09 2fqcA14 CYS 22 HB3 0.07 -0.05 0.17 -0.04 2.97 3.12 2fqcA14 HIS 23 H 0.13 0.17 -0.25 -0.55 8.41 7.92 2fqcA14 HIS 23 HA -0.05 0.60 0.57 -0.75 4.63 5.00 2fqcA14 HIS 23 HB2 -0.05 0.12 0.16 -0.04 3.26 3.46 2fqcA14 HIS 23 HB3 -0.03 -0.09 0.16 -0.04 3.20 3.20 2fqcA14 HIS 23 HD2 -0.05 -0.06 0.04 -0.04 6.97 6.86 2fqcA14 HIS 23 HE1 -0.46 -0.05 -0.02 -0.04 7.75 7.18 2fqcA14 CYS 24 H -0.04 0.77 -0.12 -0.55 8.50 8.57 2fqcA14 CYS 24 HA -0.06 0.08 0.37 -0.75 4.58 4.22 2fqcA14 CYS 24 HB2 -0.02 0.01 -0.01 -0.04 2.97 2.92 2fqcA14 CYS 24 HB3 -0.05 -0.03 -0.05 -0.04 2.97 2.79 2fqcA14 ARG 25 H -0.06 0.11 0.04 -0.55 8.46 8.00 2fqcA14 ARG 25 HA -0.10 0.17 0.24 -0.75 4.34 3.90 2fqcA14 ARG 25 HB2 -0.04 0.02 0.07 -0.04 1.90 1.90 2fqcA14 ARG 25 HB3 -0.04 -0.00 0.09 -0.04 1.80 1.81 2fqcA14 ARG 25 HG2 -0.03 0.01 0.05 -0.04 1.67 1.66 2fqcA14 ARG 25 HG3 -0.04 0.02 0.03 -0.04 1.67 1.65 2fqcA14 ARG 25 HD2 -0.02 -0.00 0.02 -0.04 3.22 3.17 2fqcA14 ARG 25 HD3 -0.02 -0.00 0.02 -0.04 3.22 3.18