============================================================================= 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 9.957 4.644 1.851 -99.200 -91.000 HIS 17 0.900 1.912 -9.480 3.937 -99.200 -91.000 TYR 19 0.840 1.811 -3.790 -3.500 -99.200 -91.000 PHE 21 1.000 5.531 0.203 -4.172 -99.200 -91.000 HIS 23 0.900 7.418 -3.348 3.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA19 PHE 1 HA 0.02 -0.04 0.22 -0.75 4.62 4.06 2fqcA19 PHE 1 HB2 0.03 -0.05 0.04 -0.04 3.15 3.13 2fqcA19 PHE 1 HB3 0.04 -0.04 0.03 -0.04 3.06 3.05 2fqcA19 PHE 1 HD2 0.05 -0.06 -0.04 -0.04 7.28 7.18 2fqcA19 PHE 1 HE2 0.06 -0.04 0.01 -0.04 7.38 7.36 2fqcA19 PHE 1 HZ 0.08 -0.10 -0.03 -0.04 7.32 7.23 2fqcA19 PRO 2 HA -0.18 0.03 0.49 -0.51 4.44 4.28 2fqcA19 PRO 2 HB2 -0.25 -0.02 -0.01 -0.04 2.28 1.96 2fqcA19 PRO 2 HB3 -0.14 -0.01 0.07 -0.04 2.02 1.91 2fqcA19 PRO 2 HG2 -0.10 -0.00 0.07 -0.04 2.03 1.96 2fqcA19 PRO 2 HG3 -0.07 0.03 0.06 -0.04 2.03 2.01 2fqcA19 PRO 2 HD2 -0.36 0.07 0.18 -0.04 3.68 3.53 2fqcA19 PRO 2 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 2fqcA19 ARG 3 H -0.16 0.16 0.21 -0.55 8.46 8.12 2fqcA19 ARG 3 HA -0.21 0.22 0.93 -0.75 4.34 4.52 2fqcA19 ARG 3 HB2 -0.03 -0.09 0.10 -0.04 1.90 1.84 2fqcA19 ARG 3 HB3 0.02 0.03 0.12 -0.04 1.80 1.92 2fqcA19 ARG 3 HG2 -0.03 0.16 -0.04 -0.04 1.67 1.72 2fqcA19 ARG 3 HG3 -0.10 0.11 -0.43 -0.04 1.67 1.22 2fqcA19 ARG 3 HD2 0.15 -0.07 -0.01 -0.04 3.22 3.25 2fqcA19 ARG 3 HD3 0.28 -0.02 -0.11 -0.04 3.22 3.33 2fqcA19 PRO 4 HA -0.13 0.11 0.45 -0.51 4.44 4.36 2fqcA19 PRO 4 HB2 -0.24 -0.22 0.09 -0.04 2.28 1.87 2fqcA19 PRO 4 HB3 -0.31 0.10 0.12 -0.04 2.02 1.89 2fqcA19 PRO 4 HG2 -0.28 -0.07 -0.04 -0.04 2.03 1.60 2fqcA19 PRO 4 HG3 -1.04 0.07 0.03 -0.04 2.03 1.05 2fqcA19 PRO 4 HD2 -0.02 0.41 0.24 -0.04 3.68 4.27 2fqcA19 PRO 4 HD3 -0.24 0.18 0.16 -0.04 3.65 3.70 2fqcA19 ARG 5 H -0.08 0.18 0.19 -0.55 8.46 8.20 2fqcA19 ARG 5 HA -0.02 0.20 0.49 -0.75 4.34 4.26 2fqcA19 ARG 5 HB2 -0.03 -0.01 0.09 -0.04 1.90 1.91 2fqcA19 ARG 5 HB3 -0.01 0.03 0.11 -0.04 1.80 1.88 2fqcA19 ARG 5 HG2 -0.05 -0.03 0.13 -0.04 1.67 1.68 2fqcA19 ARG 5 HG3 -0.03 0.03 0.06 -0.04 1.67 1.70 2fqcA19 ARG 5 HD2 -0.03 0.03 0.03 -0.04 3.22 3.22 2fqcA19 ARG 5 HD3 -0.02 -0.00 0.06 -0.04 3.22 3.22 2fqcA19 ILE 6 H -0.05 0.08 -0.25 -0.55 8.25 7.48 2fqcA19 ILE 6 HA 0.06 0.05 0.32 -0.75 4.18 3.85 2fqcA19 ILE 6 HB 0.09 0.08 -0.10 -0.04 1.89 1.91 2fqcA19 ILE 6 HG12 -0.03 0.04 0.04 -0.04 1.49 1.50 2fqcA19 ILE 6 HG13 -0.12 -0.12 0.06 -0.04 1.21 0.98 2fqcA19 ILE 6 HG23 0.32 0.01 -0.02 -0.04 0.93 1.20 2fqcA19 ILE 6 HD13 -0.23 0.03 -0.01 -0.04 0.88 0.63 2fqcA19 CYS 7 H 0.06 0.34 -0.72 -0.55 8.50 7.64 2fqcA19 CYS 7 HA 0.15 0.03 0.30 -0.75 4.58 4.31 2fqcA19 CYS 7 HB2 0.05 0.10 -0.00 -0.04 2.97 3.08 2fqcA19 CYS 7 HB3 0.07 -0.03 -0.00 -0.04 2.97 2.97 2fqcA19 ASN 8 H 0.04 0.59 -0.39 -0.55 8.53 8.23 2fqcA19 ASN 8 HA 0.02 0.07 0.40 -0.75 4.76 4.49 2fqcA19 ASN 8 HB2 0.01 -0.00 0.06 -0.04 2.88 2.91 2fqcA19 ASN 8 HB3 0.02 0.10 0.16 -0.04 2.79 3.02 2fqcA19 ASN 8 HD21 0.01 0.02 -0.05 -0.04 7.03 6.96 2fqcA19 ASN 8 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.67 2fqcA19 LEU 9 H 0.04 0.24 -0.03 -0.55 8.37 8.07 2fqcA19 LEU 9 HA 0.01 0.09 0.50 -0.75 4.35 4.19 2fqcA19 LEU 9 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 2fqcA19 LEU 9 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 2fqcA19 LEU 9 HG 0.09 0.33 0.20 -0.04 1.64 2.23 2fqcA19 LEU 9 HD13 0.11 -0.00 -0.20 -0.04 0.93 0.80 2fqcA19 LEU 9 HD23 0.07 -0.02 0.03 -0.04 0.89 0.93 2fqcA19 ALA 10 H 0.04 0.45 -0.27 -0.55 8.40 8.07 2fqcA19 ALA 10 HA -0.22 -0.01 0.27 -0.75 4.34 3.63 2fqcA19 ALA 10 HB3 0.01 0.03 -0.03 -0.04 1.41 1.39 2fqcA19 CYS 11 H 0.00 0.66 -0.15 -0.55 8.50 8.46 2fqcA19 CYS 11 HA -0.03 0.10 0.42 -0.75 4.58 4.32 2fqcA19 CYS 11 HB2 0.00 0.09 0.09 -0.04 2.97 3.11 2fqcA19 CYS 11 HB3 -0.00 -0.03 0.05 -0.04 2.97 2.95 2fqcA19 ARG 12 H -0.02 0.32 -0.24 -0.55 8.46 7.98 2fqcA19 ARG 12 HA -0.02 0.04 0.43 -0.75 4.34 4.03 2fqcA19 ARG 12 HB2 -0.01 0.02 0.14 -0.04 1.90 2.02 2fqcA19 ARG 12 HB3 -0.01 0.04 0.23 -0.04 1.80 2.01 2fqcA19 ARG 12 HG2 -0.00 -0.06 -0.01 -0.04 1.67 1.56 2fqcA19 ARG 12 HG3 -0.01 0.03 -0.28 -0.04 1.67 1.37 2fqcA19 ARG 12 HD2 -0.01 0.04 0.13 -0.04 3.22 3.33 2fqcA19 ARG 12 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.19 2fqcA19 ALA 13 H -0.05 0.57 -0.12 -0.55 8.40 8.26 2fqcA19 ALA 13 HA -0.03 0.17 0.76 -0.75 4.34 4.49 2fqcA19 ALA 13 HB3 -0.04 0.01 0.09 -0.04 1.41 1.43 2fqcA19 GLY 14 H -0.06 0.25 -0.64 -0.55 8.43 7.43 2fqcA19 GLY 14 HA2 -0.11 0.27 0.33 -0.51 4.01 3.99 2fqcA19 GLY 14 HA3 -0.12 0.03 0.41 -0.51 4.01 3.81 2fqcA19 ILE 15 H -0.12 0.43 -0.18 -0.55 8.25 7.82 2fqcA19 ILE 15 HA 0.04 0.15 0.59 -0.75 4.18 4.22 2fqcA19 ILE 15 HB -0.54 -0.04 0.01 -0.04 1.89 1.28 2fqcA19 ILE 15 HG12 -0.12 -0.03 -0.20 -0.04 1.49 1.10 2fqcA19 ILE 15 HG13 -0.15 -0.04 -0.05 -0.04 1.21 0.92 2fqcA19 ILE 15 HG23 -0.35 -0.01 0.04 -0.04 0.93 0.57 2fqcA19 ILE 15 HD13 -0.01 0.08 -0.09 -0.04 0.88 0.82 2fqcA19 GLY 16 H -0.09 0.18 -0.69 -0.55 8.43 7.28 2fqcA19 GLY 16 HA2 0.03 0.24 0.47 -0.51 4.01 4.24 2fqcA19 GLY 16 HA3 0.02 0.13 0.13 -0.51 4.01 3.79 2fqcA19 HIS 17 H 0.06 0.16 -0.27 -0.55 8.41 7.81 2fqcA19 HIS 17 HA 0.17 0.13 0.38 -0.75 4.63 4.55 2fqcA19 HIS 17 HB2 0.01 -0.02 0.05 -0.04 3.26 3.27 2fqcA19 HIS 17 HB3 0.01 0.00 0.05 -0.04 3.20 3.22 2fqcA19 HIS 17 HD2 -0.00 -0.04 -0.00 -0.04 6.97 6.88 2fqcA19 HIS 17 HE1 -0.02 -0.01 0.02 -0.04 7.75 7.70 2fqcA19 LYS 18 H 0.27 0.20 -0.62 -0.55 8.42 7.72 2fqcA19 LYS 18 HA 0.04 0.11 0.65 -0.75 4.32 4.37 2fqcA19 LYS 18 HB2 0.07 0.09 0.09 -0.04 1.87 2.07 2fqcA19 LYS 18 HB3 0.11 -0.06 0.01 -0.04 1.79 1.81 2fqcA19 LYS 18 HG2 -0.12 0.01 -0.04 -0.04 1.46 1.26 2fqcA19 LYS 18 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.29 2fqcA19 LYS 18 HD2 0.04 -0.00 0.00 -0.04 1.69 1.69 2fqcA19 LYS 18 HD3 0.03 -0.03 -0.01 -0.04 1.68 1.63 2fqcA19 LYS 18 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2fqcA19 LYS 18 HE3 0.05 0.04 -0.02 -0.04 2.99 3.02 2fqcA19 TYR 19 H 0.14 0.45 -0.10 -0.55 8.29 8.24 2fqcA19 TYR 19 HA -0.38 0.11 0.65 -0.75 4.56 4.18 2fqcA19 TYR 19 HB2 -0.04 0.20 0.08 -0.04 3.06 3.26 2fqcA19 TYR 19 HB3 -0.27 -0.19 -0.10 -0.04 2.98 2.38 2fqcA19 TYR 19 HD2 0.10 -0.03 -0.32 -0.04 7.15 6.85 2fqcA19 TYR 19 HE2 0.08 -0.02 -0.09 -0.04 6.85 6.78 2fqcA19 PRO 20 HA -0.91 0.15 0.31 -0.51 4.44 3.48 2fqcA19 PRO 20 HB2 -0.22 -0.03 0.05 -0.04 2.28 2.04 2fqcA19 PRO 20 HB3 -0.10 0.05 0.07 -0.04 2.02 2.00 2fqcA19 PRO 20 HG2 -0.23 -0.01 0.10 -0.04 2.03 1.85 2fqcA19 PRO 20 HG3 -0.13 0.11 0.08 -0.04 2.03 2.04 2fqcA19 PRO 20 HD2 -0.89 -0.04 0.21 -0.04 3.68 2.93 2fqcA19 PRO 20 HD3 -0.28 0.53 0.40 -0.04 3.65 4.26 2fqcA19 PHE 21 H -0.93 0.11 -0.13 -0.55 8.34 6.84 2fqcA19 PHE 21 HA 0.29 0.20 0.50 -0.75 4.62 4.87 2fqcA19 PHE 21 HB2 -0.04 0.01 0.17 -0.04 3.15 3.25 2fqcA19 PHE 21 HB3 0.03 0.03 0.09 -0.04 3.06 3.17 2fqcA19 PHE 21 HD2 -0.01 0.06 -0.23 -0.04 7.28 7.06 2fqcA19 PHE 21 HE2 -0.16 -0.00 -0.06 -0.04 7.38 7.11 2fqcA19 PHE 21 HZ -0.44 0.01 -0.03 -0.04 7.32 6.82 2fqcA19 CYS 22 H -0.08 0.29 -1.00 -0.55 8.50 7.17 2fqcA19 CYS 22 HA 0.20 0.16 0.61 -0.75 4.58 4.81 2fqcA19 CYS 22 HB2 0.45 -0.03 -0.05 -0.04 2.97 3.30 2fqcA19 CYS 22 HB3 0.21 -0.08 0.14 -0.04 2.97 3.20 2fqcA19 HIS 23 H 0.14 0.18 -0.14 -0.55 8.41 8.04 2fqcA19 HIS 23 HA 0.08 0.72 0.54 -0.75 4.63 5.22 2fqcA19 HIS 23 HB2 0.07 -0.05 0.14 -0.04 3.26 3.37 2fqcA19 HIS 23 HB3 0.04 -0.07 0.15 -0.04 3.20 3.28 2fqcA19 HIS 23 HD2 -0.02 -0.03 0.08 -0.04 6.97 6.95 2fqcA19 HIS 23 HE1 -0.00 0.08 -0.29 -0.04 7.75 7.49 2fqcA19 CYS 24 H 0.12 0.75 -0.17 -0.55 8.50 8.64 2fqcA19 CYS 24 HA 0.07 0.10 0.40 -0.75 4.58 4.39 2fqcA19 CYS 24 HB2 0.07 0.00 -0.04 -0.04 2.97 2.96 2fqcA19 CYS 24 HB3 0.03 -0.02 -0.11 -0.04 2.97 2.83 2fqcA19 ARG 25 H 0.01 0.10 0.04 -0.55 8.46 8.06 2fqcA19 ARG 25 HA -0.03 0.17 0.22 -0.75 4.34 3.95 2fqcA19 ARG 25 HB2 -0.03 0.04 0.09 -0.04 1.90 1.96 2fqcA19 ARG 25 HB3 -0.01 0.02 0.07 -0.04 1.80 1.84 2fqcA19 ARG 25 HG2 -0.00 -0.04 0.10 -0.04 1.67 1.68 2fqcA19 ARG 25 HG3 -0.02 0.06 0.09 -0.04 1.67 1.75 2fqcA19 ARG 25 HD2 -0.02 0.03 0.04 -0.04 3.22 3.23 2fqcA19 ARG 25 HD3 -0.01 -0.00 0.03 -0.04 3.22 3.20