============================================================================= 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 3.658 12.726 7.828 -99.200 -91.000 HIS 17 0.900 5.530 -8.810 5.914 -99.200 -91.000 TYR 19 0.840 1.749 -3.811 -3.559 -99.200 -91.000 PHE 21 1.000 5.562 0.296 -4.175 -99.200 -91.000 HIS 23 0.900 7.931 -2.747 3.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA16 PHE 1 HA 0.01 -0.05 0.19 -0.75 4.62 4.02 2fqcA16 PHE 1 HB2 0.01 -0.04 -0.01 -0.04 3.15 3.07 2fqcA16 PHE 1 HB3 0.01 0.07 -0.05 -0.04 3.06 3.04 2fqcA16 PHE 1 HD2 0.01 0.00 0.02 -0.04 7.28 7.27 2fqcA16 PHE 1 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 2fqcA16 PHE 1 HZ 0.01 -0.01 0.01 -0.04 7.32 7.28 2fqcA16 PRO 2 HA 0.05 0.03 0.45 -0.51 4.44 4.45 2fqcA16 PRO 2 HB2 0.03 -0.02 -0.07 -0.04 2.28 2.18 2fqcA16 PRO 2 HB3 0.02 0.01 0.05 -0.04 2.02 2.06 2fqcA16 PRO 2 HG2 -0.01 0.00 0.05 -0.04 2.03 2.04 2fqcA16 PRO 2 HG3 -0.02 0.04 0.05 -0.04 2.03 2.06 2fqcA16 PRO 2 HD2 0.07 0.08 0.15 -0.04 3.68 3.94 2fqcA16 PRO 2 HD3 -0.08 0.12 0.16 -0.04 3.65 3.81 2fqcA16 ARG 3 H 0.04 0.10 0.15 -0.55 8.46 8.20 2fqcA16 ARG 3 HA 0.06 0.20 0.67 -0.75 4.34 4.51 2fqcA16 ARG 3 HB2 0.03 -0.06 0.09 -0.04 1.90 1.93 2fqcA16 ARG 3 HB3 0.04 -0.03 -0.09 -0.04 1.80 1.69 2fqcA16 ARG 3 HG2 0.05 0.06 -0.05 -0.04 1.67 1.69 2fqcA16 ARG 3 HG3 0.05 0.05 0.03 -0.04 1.67 1.76 2fqcA16 ARG 3 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 2fqcA16 ARG 3 HD3 0.03 -0.02 -0.07 -0.04 3.22 3.12 2fqcA16 PRO 4 HA 0.02 0.09 0.38 -0.51 4.44 4.41 2fqcA16 PRO 4 HB2 0.04 -0.28 0.09 -0.04 2.28 2.09 2fqcA16 PRO 4 HB3 0.00 0.06 0.14 -0.04 2.02 2.19 2fqcA16 PRO 4 HG2 0.05 0.11 0.13 -0.04 2.03 2.28 2fqcA16 PRO 4 HG3 0.04 0.12 0.11 -0.04 2.03 2.26 2fqcA16 PRO 4 HD2 0.06 0.04 0.21 -0.04 3.68 3.95 2fqcA16 PRO 4 HD3 0.06 0.41 0.31 -0.04 3.65 4.39 2fqcA16 ARG 5 H 0.01 0.20 0.19 -0.55 8.46 8.30 2fqcA16 ARG 5 HA 0.02 0.14 0.39 -0.75 4.34 4.14 2fqcA16 ARG 5 HB2 0.01 0.05 0.17 -0.04 1.90 2.09 2fqcA16 ARG 5 HB3 0.01 -0.02 0.08 -0.04 1.80 1.83 2fqcA16 ARG 5 HG2 0.01 0.03 0.02 -0.04 1.67 1.69 2fqcA16 ARG 5 HG3 0.02 -0.01 -0.05 -0.04 1.67 1.58 2fqcA16 ARG 5 HD2 0.01 0.02 0.04 -0.04 3.22 3.25 2fqcA16 ARG 5 HD3 0.01 -0.02 0.12 -0.04 3.22 3.30 2fqcA16 ILE 6 H 0.02 0.06 -0.32 -0.55 8.25 7.47 2fqcA16 ILE 6 HA 0.09 0.13 0.51 -0.75 4.18 4.16 2fqcA16 ILE 6 HB 0.07 0.00 0.01 -0.04 1.89 1.94 2fqcA16 ILE 6 HG12 -0.02 -0.08 0.02 -0.04 1.49 1.37 2fqcA16 ILE 6 HG13 -0.08 0.06 -0.01 -0.04 1.21 1.15 2fqcA16 ILE 6 HG23 0.42 0.01 -0.07 -0.04 0.93 1.24 2fqcA16 ILE 6 HD13 0.05 0.02 -0.06 -0.04 0.88 0.85 2fqcA16 CYS 7 H 0.09 0.08 -0.20 -0.55 8.50 7.93 2fqcA16 CYS 7 HA 0.11 0.05 0.36 -0.75 4.58 4.35 2fqcA16 CYS 7 HB2 0.07 0.13 0.07 -0.04 2.97 3.19 2fqcA16 CYS 7 HB3 0.07 0.01 0.03 -0.04 2.97 3.04 2fqcA16 ASN 8 H 0.04 0.39 -0.60 -0.55 8.53 7.81 2fqcA16 ASN 8 HA 0.02 0.05 0.33 -0.75 4.76 4.40 2fqcA16 ASN 8 HB2 0.02 0.08 0.01 -0.04 2.88 2.95 2fqcA16 ASN 8 HB3 0.02 0.19 0.14 -0.04 2.79 3.09 2fqcA16 ASN 8 HD21 0.01 0.03 -0.04 -0.04 7.03 6.99 2fqcA16 ASN 8 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 2fqcA16 LEU 9 H 0.02 0.35 -0.11 -0.55 8.37 8.08 2fqcA16 LEU 9 HA -0.01 0.06 0.47 -0.75 4.35 4.11 2fqcA16 LEU 9 HB2 -0.01 -0.02 0.05 -0.04 1.64 1.62 2fqcA16 LEU 9 HB3 0.01 0.01 0.11 -0.04 1.64 1.73 2fqcA16 LEU 9 HG 0.03 0.30 0.23 -0.04 1.64 2.17 2fqcA16 LEU 9 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 2fqcA16 LEU 9 HD23 0.06 -0.03 0.04 -0.04 0.89 0.92 2fqcA16 ALA 10 H -0.04 0.43 -0.35 -0.55 8.40 7.89 2fqcA16 ALA 10 HA -0.32 -0.00 0.27 -0.75 4.34 3.53 2fqcA16 ALA 10 HB3 -0.18 0.01 -0.00 -0.04 1.41 1.20 2fqcA16 CYS 11 H -0.03 0.70 -0.15 -0.55 8.50 8.47 2fqcA16 CYS 11 HA -0.02 -0.06 0.39 -0.75 4.58 4.14 2fqcA16 CYS 11 HB2 -0.00 0.10 0.12 -0.04 2.97 3.14 2fqcA16 CYS 11 HB3 -0.00 0.01 0.04 -0.04 2.97 2.98 2fqcA16 ARG 12 H -0.02 0.43 -0.14 -0.55 8.46 8.17 2fqcA16 ARG 12 HA -0.01 0.05 0.42 -0.75 4.34 4.05 2fqcA16 ARG 12 HB2 -0.01 0.03 0.13 -0.04 1.90 2.01 2fqcA16 ARG 12 HB3 -0.02 0.04 0.16 -0.04 1.80 1.95 2fqcA16 ARG 12 HG2 -0.01 0.01 -0.18 -0.04 1.67 1.45 2fqcA16 ARG 12 HG3 -0.01 -0.01 0.06 -0.04 1.67 1.67 2fqcA16 ARG 12 HD2 -0.00 -0.02 -0.01 -0.04 3.22 3.15 2fqcA16 ARG 12 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.14 2fqcA16 ALA 13 H -0.05 0.60 -0.15 -0.55 8.40 8.25 2fqcA16 ALA 13 HA -0.02 0.12 0.59 -0.75 4.34 4.27 2fqcA16 ALA 13 HB3 -0.05 0.04 0.10 -0.04 1.41 1.45 2fqcA16 GLY 14 H -0.04 0.24 -0.88 -0.55 8.43 7.21 2fqcA16 GLY 14 HA2 -0.02 0.02 0.33 -0.51 4.01 3.84 2fqcA16 GLY 14 HA3 -0.01 0.05 0.39 -0.51 4.01 3.93 2fqcA16 ILE 15 H -0.10 0.34 -0.39 -0.55 8.25 7.55 2fqcA16 ILE 15 HA -0.02 0.15 0.64 -0.75 4.18 4.19 2fqcA16 ILE 15 HB -0.15 -0.08 0.14 -0.04 1.89 1.76 2fqcA16 ILE 15 HG12 -0.21 0.08 0.01 -0.04 1.49 1.32 2fqcA16 ILE 15 HG13 -0.61 -0.07 -0.09 -0.04 1.21 0.39 2fqcA16 ILE 15 HG23 -0.04 0.06 -0.07 -0.04 0.93 0.85 2fqcA16 ILE 15 HD13 -0.35 -0.01 -0.08 -0.04 0.88 0.41 2fqcA16 GLY 16 H -0.03 0.14 -0.84 -0.55 8.43 7.15 2fqcA16 GLY 16 HA2 0.02 0.19 0.43 -0.51 4.01 4.14 2fqcA16 GLY 16 HA3 0.03 0.08 0.08 -0.51 4.01 3.68 2fqcA16 HIS 17 H 0.11 0.15 -0.25 -0.55 8.41 7.87 2fqcA16 HIS 17 HA -0.06 0.14 0.40 -0.75 4.63 4.35 2fqcA16 HIS 17 HB2 -0.04 0.02 0.06 -0.04 3.26 3.27 2fqcA16 HIS 17 HB3 -0.02 -0.01 -0.03 -0.04 3.20 3.10 2fqcA16 HIS 17 HD2 -0.23 0.05 0.10 -0.04 6.97 6.84 2fqcA16 HIS 17 HE1 -0.05 -0.03 -0.01 -0.04 7.75 7.62 2fqcA16 LYS 18 H 0.11 0.07 -0.58 -0.55 8.42 7.47 2fqcA16 LYS 18 HA 0.01 0.09 0.54 -0.75 4.32 4.20 2fqcA16 LYS 18 HB2 0.15 0.12 0.10 -0.04 1.87 2.20 2fqcA16 LYS 18 HB3 0.13 -0.05 0.00 -0.04 1.79 1.84 2fqcA16 LYS 18 HG2 -0.02 0.00 -0.03 -0.04 1.46 1.38 2fqcA16 LYS 18 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 2fqcA16 LYS 18 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2fqcA16 LYS 18 HD3 0.04 -0.00 0.01 -0.04 1.68 1.69 2fqcA16 LYS 18 HE2 0.05 -0.02 -0.01 -0.04 2.99 2.97 2fqcA16 LYS 18 HE3 0.10 0.00 -0.02 -0.04 2.99 3.04 2fqcA16 TYR 19 H 0.24 0.43 -0.18 -0.55 8.29 8.24 2fqcA16 TYR 19 HA -0.32 0.12 0.67 -0.75 4.56 4.27 2fqcA16 TYR 19 HB2 -0.03 0.19 0.10 -0.04 3.06 3.28 2fqcA16 TYR 19 HB3 -0.33 -0.20 -0.08 -0.04 2.98 2.33 2fqcA16 TYR 19 HD2 0.13 -0.08 -0.24 -0.04 7.15 6.92 2fqcA16 TYR 19 HE2 0.08 -0.02 -0.07 -0.04 6.85 6.81 2fqcA16 PRO 20 HA -0.49 0.15 0.29 -0.51 4.44 3.89 2fqcA16 PRO 20 HB2 -0.27 -0.05 0.05 -0.04 2.28 1.97 2fqcA16 PRO 20 HB3 -0.16 0.05 0.06 -0.04 2.02 1.93 2fqcA16 PRO 20 HG2 -0.22 -0.01 0.09 -0.04 2.03 1.85 2fqcA16 PRO 20 HG3 -0.11 0.12 0.07 -0.04 2.03 2.07 2fqcA16 PRO 20 HD2 -0.80 -0.03 0.21 -0.04 3.68 3.02 2fqcA16 PRO 20 HD3 -0.26 0.58 0.39 -0.04 3.65 4.32 2fqcA16 PHE 21 H -0.95 0.13 -0.15 -0.55 8.34 6.82 2fqcA16 PHE 21 HA -0.10 0.16 0.50 -0.75 4.62 4.43 2fqcA16 PHE 21 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.20 2fqcA16 PHE 21 HB3 -0.05 0.02 0.06 -0.04 3.06 3.06 2fqcA16 PHE 21 HD2 0.01 0.03 -0.23 -0.04 7.28 7.05 2fqcA16 PHE 21 HE2 0.05 0.00 -0.07 -0.04 7.38 7.33 2fqcA16 PHE 21 HZ -0.25 0.02 -0.03 -0.04 7.32 7.02 2fqcA16 CYS 22 H -0.09 0.33 -0.96 -0.55 8.50 7.23 2fqcA16 CYS 22 HA 0.14 0.15 0.70 -0.75 4.58 4.82 2fqcA16 CYS 22 HB2 0.33 -0.00 -0.01 -0.04 2.97 3.24 2fqcA16 CYS 22 HB3 0.15 -0.06 0.16 -0.04 2.97 3.18 2fqcA16 HIS 23 H 0.06 0.14 -0.16 -0.55 8.41 7.90 2fqcA16 HIS 23 HA 0.04 0.61 0.48 -0.75 4.63 5.01 2fqcA16 HIS 23 HB2 0.02 -0.07 0.13 -0.04 3.26 3.31 2fqcA16 HIS 23 HB3 0.00 -0.06 0.18 -0.04 3.20 3.29 2fqcA16 HIS 23 HD2 0.05 0.34 -0.22 -0.04 6.97 7.10 2fqcA16 HIS 23 HE1 0.02 -0.08 0.02 -0.04 7.75 7.66 2fqcA16 CYS 24 H 0.10 0.80 -0.16 -0.55 8.50 8.69 2fqcA16 CYS 24 HA 0.03 0.11 0.39 -0.75 4.58 4.36 2fqcA16 CYS 24 HB2 0.05 -0.01 -0.03 -0.04 2.97 2.94 2fqcA16 CYS 24 HB3 0.02 -0.07 -0.09 -0.04 2.97 2.79 2fqcA16 ARG 25 H 0.00 0.26 0.04 -0.55 8.46 8.21 2fqcA16 ARG 25 HA -0.01 0.11 0.30 -0.75 4.34 3.98 2fqcA16 ARG 25 HB2 -0.04 0.01 0.06 -0.04 1.90 1.89 2fqcA16 ARG 25 HB3 -0.05 0.18 -0.39 -0.04 1.80 1.51 2fqcA16 ARG 25 HG2 -0.02 -0.01 0.02 -0.04 1.67 1.62 2fqcA16 ARG 25 HG3 -0.04 0.02 -0.04 -0.04 1.67 1.57 2fqcA16 ARG 25 HD2 -0.01 -0.06 0.02 -0.04 3.22 3.13 2fqcA16 ARG 25 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.15