============================================================================= 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 6.044 9.592 -0.280 -99.200 -91.000 HIS 17 0.900 5.889 -8.041 5.960 -99.200 -91.000 TYR 19 0.840 2.053 -4.213 -3.806 -99.200 -91.000 PHE 21 1.000 5.621 0.140 -4.025 -99.200 -91.000 HIS 23 0.900 6.909 0.895 4.834 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA1 PHE 1 HA 0.00 -0.04 0.21 -0.75 4.62 4.04 2fqcA1 PHE 1 HB2 0.01 -0.04 0.04 -0.04 3.15 3.13 2fqcA1 PHE 1 HB3 0.01 -0.03 0.02 -0.04 3.06 3.02 2fqcA1 PHE 1 HD2 0.01 -0.05 -0.03 -0.04 7.28 7.17 2fqcA1 PHE 1 HE2 0.01 -0.04 0.02 -0.04 7.38 7.33 2fqcA1 PHE 1 HZ -0.00 -0.08 0.02 -0.04 7.32 7.22 2fqcA1 PRO 2 HA -0.18 0.03 0.46 -0.51 4.44 4.25 2fqcA1 PRO 2 HB2 -0.23 0.02 -0.10 -0.04 2.28 1.92 2fqcA1 PRO 2 HB3 -0.15 0.01 0.07 -0.04 2.02 1.92 2fqcA1 PRO 2 HG2 -0.48 -0.01 0.05 -0.04 2.03 1.54 2fqcA1 PRO 2 HG3 -0.17 0.02 0.05 -0.04 2.03 1.89 2fqcA1 PRO 2 HD2 -0.44 0.08 0.17 -0.04 3.68 3.44 2fqcA1 PRO 2 HD3 -0.09 0.13 0.13 -0.04 3.65 3.77 2fqcA1 ARG 3 H -0.14 0.09 0.14 -0.55 8.46 8.00 2fqcA1 ARG 3 HA -0.12 0.16 0.48 -0.75 4.34 4.11 2fqcA1 ARG 3 HB2 -0.06 -0.06 0.15 -0.04 1.90 1.89 2fqcA1 ARG 3 HB3 -0.04 0.00 -0.06 -0.04 1.80 1.66 2fqcA1 ARG 3 HG2 -0.01 0.04 0.01 -0.04 1.67 1.67 2fqcA1 ARG 3 HG3 -0.03 0.05 0.05 -0.04 1.67 1.70 2fqcA1 ARG 3 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.18 2fqcA1 ARG 3 HD3 -0.02 -0.03 0.01 -0.04 3.22 3.14 2fqcA1 PRO 4 HA -0.09 0.07 0.40 -0.51 4.44 4.31 2fqcA1 PRO 4 HB2 0.04 -0.26 0.07 -0.04 2.28 2.09 2fqcA1 PRO 4 HB3 -0.03 0.04 0.11 -0.04 2.02 2.11 2fqcA1 PRO 4 HG2 0.16 0.07 0.08 -0.04 2.03 2.31 2fqcA1 PRO 4 HG3 -0.01 0.13 0.11 -0.04 2.03 2.22 2fqcA1 PRO 4 HD2 0.03 0.03 0.21 -0.04 3.68 3.91 2fqcA1 PRO 4 HD3 -0.17 0.45 0.36 -0.04 3.65 4.25 2fqcA1 ARG 5 H -0.04 0.21 0.20 -0.55 8.46 8.27 2fqcA1 ARG 5 HA -0.02 0.15 0.39 -0.75 4.34 4.10 2fqcA1 ARG 5 HB2 -0.02 0.08 0.16 -0.04 1.90 2.07 2fqcA1 ARG 5 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.83 2fqcA1 ARG 5 HG2 -0.00 -0.03 -0.10 -0.04 1.67 1.49 2fqcA1 ARG 5 HG3 -0.01 0.03 0.08 -0.04 1.67 1.73 2fqcA1 ARG 5 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.16 2fqcA1 ARG 5 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.19 2fqcA1 ILE 6 H 0.01 0.09 -0.26 -0.55 8.25 7.55 2fqcA1 ILE 6 HA 0.04 0.09 0.42 -0.75 4.18 3.98 2fqcA1 ILE 6 HB 0.12 0.02 -0.00 -0.04 1.89 1.99 2fqcA1 ILE 6 HG12 0.01 -0.08 0.05 -0.04 1.49 1.44 2fqcA1 ILE 6 HG13 0.04 0.07 0.01 -0.04 1.21 1.29 2fqcA1 ILE 6 HG23 0.30 0.01 -0.05 -0.04 0.93 1.15 2fqcA1 ILE 6 HD13 0.05 0.02 -0.02 -0.04 0.88 0.89 2fqcA1 CYS 7 H 0.06 0.20 -0.32 -0.55 8.50 7.89 2fqcA1 CYS 7 HA 0.06 0.05 0.36 -0.75 4.58 4.29 2fqcA1 CYS 7 HB2 0.03 0.25 0.07 -0.04 2.97 3.28 2fqcA1 CYS 7 HB3 0.02 0.01 0.01 -0.04 2.97 2.96 2fqcA1 ASN 8 H -0.00 0.29 -0.58 -0.55 8.53 7.69 2fqcA1 ASN 8 HA -0.02 0.07 0.44 -0.75 4.76 4.50 2fqcA1 ASN 8 HB2 -0.01 0.23 0.18 -0.04 2.88 3.23 2fqcA1 ASN 8 HB3 -0.02 -0.03 0.02 -0.04 2.79 2.73 2fqcA1 ASN 8 HD21 -0.02 -0.04 0.08 -0.04 7.03 7.01 2fqcA1 ASN 8 HD22 -0.03 0.03 -0.12 -0.04 7.74 7.59 2fqcA1 LEU 9 H -0.02 0.34 -0.07 -0.55 8.37 8.08 2fqcA1 LEU 9 HA -0.03 0.04 0.43 -0.75 4.35 4.04 2fqcA1 LEU 9 HB2 -0.01 0.00 0.12 -0.04 1.64 1.71 2fqcA1 LEU 9 HB3 -0.02 0.11 0.21 -0.04 1.64 1.90 2fqcA1 LEU 9 HG -0.07 0.00 -0.28 -0.04 1.64 1.25 2fqcA1 LEU 9 HD13 -0.02 -0.01 0.03 -0.04 0.93 0.89 2fqcA1 LEU 9 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.84 2fqcA1 ALA 10 H -0.08 0.70 -0.12 -0.55 8.40 8.36 2fqcA1 ALA 10 HA -0.25 -0.02 0.29 -0.75 4.34 3.61 2fqcA1 ALA 10 HB3 -0.24 0.04 -0.03 -0.04 1.41 1.14 2fqcA1 CYS 11 H -0.05 0.54 -0.26 -0.55 8.50 8.18 2fqcA1 CYS 11 HA -0.03 -0.00 0.41 -0.75 4.58 4.20 2fqcA1 CYS 11 HB2 -0.03 0.14 0.18 -0.04 2.97 3.22 2fqcA1 CYS 11 HB3 -0.02 -0.05 0.04 -0.04 2.97 2.89 2fqcA1 ARG 12 H -0.04 0.45 -0.19 -0.55 8.46 8.13 2fqcA1 ARG 12 HA -0.02 0.03 0.44 -0.75 4.34 4.04 2fqcA1 ARG 12 HB2 -0.02 0.03 0.14 -0.04 1.90 2.01 2fqcA1 ARG 12 HB3 -0.03 0.08 0.19 -0.04 1.80 2.00 2fqcA1 ARG 12 HG2 -0.02 0.02 -0.15 -0.04 1.67 1.48 2fqcA1 ARG 12 HG3 -0.01 -0.03 0.05 -0.04 1.67 1.63 2fqcA1 ARG 12 HD2 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2fqcA1 ARG 12 HD3 -0.01 -0.02 0.00 -0.04 3.22 3.15 2fqcA1 ALA 13 H -0.05 0.58 -0.04 -0.55 8.40 8.35 2fqcA1 ALA 13 HA -0.02 0.08 0.50 -0.75 4.34 4.14 2fqcA1 ALA 13 HB3 -0.05 -0.01 0.07 -0.04 1.41 1.38 2fqcA1 GLY 14 H -0.04 0.21 -0.68 -0.55 8.43 7.37 2fqcA1 GLY 14 HA2 -0.01 0.17 0.32 -0.51 4.01 3.97 2fqcA1 GLY 14 HA3 -0.01 0.03 0.50 -0.51 4.01 4.01 2fqcA1 ILE 15 H -0.08 0.36 -0.14 -0.55 8.25 7.83 2fqcA1 ILE 15 HA 0.00 0.16 0.64 -0.75 4.18 4.22 2fqcA1 ILE 15 HB -0.08 -0.07 0.13 -0.04 1.89 1.83 2fqcA1 ILE 15 HG12 -0.18 0.06 0.03 -0.04 1.49 1.36 2fqcA1 ILE 15 HG13 -0.48 -0.05 -0.10 -0.04 1.21 0.54 2fqcA1 ILE 15 HG23 -0.02 0.03 -0.12 -0.04 0.93 0.78 2fqcA1 ILE 15 HD13 -0.40 -0.01 -0.07 -0.04 0.88 0.37 2fqcA1 GLY 16 H -0.02 0.42 -0.82 -0.55 8.43 7.45 2fqcA1 GLY 16 HA2 -0.04 0.16 0.42 -0.51 4.01 4.05 2fqcA1 GLY 16 HA3 -0.01 -0.02 -0.01 -0.51 4.01 3.46 2fqcA1 HIS 17 H 0.12 0.19 -0.25 -0.55 8.41 7.92 2fqcA1 HIS 17 HA 0.04 0.11 0.32 -0.75 4.63 4.35 2fqcA1 HIS 17 HB2 0.02 0.00 0.07 -0.04 3.26 3.31 2fqcA1 HIS 17 HB3 0.02 -0.01 -0.07 -0.04 3.20 3.10 2fqcA1 HIS 17 HD2 0.01 -0.02 -0.01 -0.04 6.97 6.92 2fqcA1 HIS 17 HE1 -0.00 -0.03 0.00 -0.04 7.75 7.68 2fqcA1 LYS 18 H 0.13 0.10 -0.82 -0.55 8.42 7.28 2fqcA1 LYS 18 HA 0.12 0.08 0.54 -0.75 4.32 4.31 2fqcA1 LYS 18 HB2 0.11 -0.05 0.01 -0.04 1.87 1.90 2fqcA1 LYS 18 HB3 0.23 0.17 0.09 -0.04 1.79 2.24 2fqcA1 LYS 18 HG2 0.17 -0.04 -0.03 -0.04 1.46 1.52 2fqcA1 LYS 18 HG3 0.18 -0.01 -0.20 -0.04 1.46 1.39 2fqcA1 LYS 18 HD2 0.06 0.06 0.11 -0.04 1.69 1.88 2fqcA1 LYS 18 HD3 0.05 -0.02 0.01 -0.04 1.68 1.67 2fqcA1 LYS 18 HE2 0.00 -0.02 0.02 -0.04 2.99 2.96 2fqcA1 LYS 18 HE3 0.02 -0.03 -0.00 -0.04 2.99 2.93 2fqcA1 TYR 19 H 0.21 0.43 -0.16 -0.55 8.29 8.21 2fqcA1 TYR 19 HA -0.34 0.14 0.74 -0.75 4.56 4.33 2fqcA1 TYR 19 HB2 -0.13 0.16 0.11 -0.04 3.06 3.16 2fqcA1 TYR 19 HB3 -0.64 -0.20 -0.04 -0.04 2.98 2.06 2fqcA1 TYR 19 HD2 0.14 -0.08 -0.21 -0.04 7.15 6.96 2fqcA1 TYR 19 HE2 0.09 -0.02 -0.06 -0.04 6.85 6.82 2fqcA1 PRO 20 HA -0.04 0.14 0.26 -0.51 4.44 4.29 2fqcA1 PRO 20 HB2 -0.08 -0.06 0.06 -0.04 2.28 2.15 2fqcA1 PRO 20 HB3 -0.05 0.05 0.05 -0.04 2.02 2.03 2fqcA1 PRO 20 HG2 -0.12 -0.01 0.09 -0.04 2.03 1.95 2fqcA1 PRO 20 HG3 -0.09 0.11 0.05 -0.04 2.03 2.06 2fqcA1 PRO 20 HD2 -0.55 -0.02 0.21 -0.04 3.68 3.28 2fqcA1 PRO 20 HD3 -0.20 0.58 0.30 -0.04 3.65 4.28 2fqcA1 PHE 21 H -0.69 0.10 -0.16 -0.55 8.34 7.05 2fqcA1 PHE 21 HA 0.14 0.13 0.45 -0.75 4.62 4.58 2fqcA1 PHE 21 HB2 0.11 0.01 0.04 -0.04 3.15 3.27 2fqcA1 PHE 21 HB3 0.07 0.02 0.07 -0.04 3.06 3.18 2fqcA1 PHE 21 HD2 0.09 0.04 -0.15 -0.04 7.28 7.22 2fqcA1 PHE 21 HE2 0.16 -0.00 -0.05 -0.04 7.38 7.45 2fqcA1 PHE 21 HZ -0.07 0.02 -0.03 -0.04 7.32 7.20 2fqcA1 CYS 22 H -0.10 0.18 -0.70 -0.55 8.50 7.33 2fqcA1 CYS 22 HA 0.03 0.19 0.85 -0.75 4.58 4.90 2fqcA1 CYS 22 HB2 0.17 0.02 0.07 -0.04 2.97 3.19 2fqcA1 CYS 22 HB3 0.06 -0.04 0.18 -0.04 2.97 3.13 2fqcA1 HIS 23 H -0.13 0.20 -0.36 -0.55 8.41 7.58 2fqcA1 HIS 23 HA -0.05 0.51 0.35 -0.75 4.63 4.68 2fqcA1 HIS 23 HB2 -0.11 -0.07 0.13 -0.04 3.26 3.17 2fqcA1 HIS 23 HB3 -0.09 0.05 0.10 -0.04 3.20 3.23 2fqcA1 HIS 23 HD2 -0.03 -0.05 0.03 -0.04 6.97 6.89 2fqcA1 HIS 23 HE1 0.02 -0.03 0.02 -0.04 7.75 7.72 2fqcA1 CYS 24 H -0.03 0.86 0.22 -0.55 8.50 9.00 2fqcA1 CYS 24 HA -0.04 0.11 0.48 -0.75 4.58 4.37 2fqcA1 CYS 24 HB2 -0.05 0.03 -0.03 -0.04 2.97 2.88 2fqcA1 CYS 24 HB3 -0.03 0.02 -0.04 -0.04 2.97 2.88 2fqcA1 ARG 25 H -0.01 0.09 0.05 -0.55 8.46 8.04 2fqcA1 ARG 25 HA 0.03 0.14 0.20 -0.75 4.34 3.96 2fqcA1 ARG 25 HB2 0.01 0.05 0.11 -0.04 1.90 2.03 2fqcA1 ARG 25 HB3 0.01 0.00 0.10 -0.04 1.80 1.87 2fqcA1 ARG 25 HG2 -0.01 -0.12 0.16 -0.04 1.67 1.66 2fqcA1 ARG 25 HG3 -0.00 0.04 0.16 -0.04 1.67 1.82 2fqcA1 ARG 25 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 2fqcA1 ARG 25 HD3 -0.01 0.13 0.06 -0.04 3.22 3.36