============================================================================= 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 8.232 11.434 -6.579 -99.200 -91.000 HIS 17 0.900 2.842 -9.577 4.143 -99.200 -91.000 TYR 19 0.840 1.995 -4.235 -3.761 -99.200 -91.000 PHE 21 1.000 5.665 -0.109 -4.237 -99.200 -91.000 HIS 23 0.900 7.087 0.455 5.513 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA8 PHE 1 HA -0.01 -0.05 0.18 -0.75 4.62 3.99 2fqcA8 PHE 1 HB2 -0.01 0.05 0.01 -0.04 3.15 3.16 2fqcA8 PHE 1 HB3 -0.01 -0.05 0.05 -0.04 3.06 3.00 2fqcA8 PHE 1 HD2 -0.02 0.10 -0.24 -0.04 7.28 7.09 2fqcA8 PHE 1 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2fqcA8 PHE 1 HZ -0.02 -0.02 -0.01 -0.04 7.32 7.23 2fqcA8 PRO 2 HA 0.04 0.02 0.47 -0.51 4.44 4.46 2fqcA8 PRO 2 HB2 0.07 -0.01 -0.06 -0.04 2.28 2.24 2fqcA8 PRO 2 HB3 0.04 0.01 0.06 -0.04 2.02 2.10 2fqcA8 PRO 2 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 2fqcA8 PRO 2 HG3 0.05 0.03 0.06 -0.04 2.03 2.13 2fqcA8 PRO 2 HD2 0.15 0.08 0.16 -0.04 3.68 4.02 2fqcA8 PRO 2 HD3 0.12 0.11 0.16 -0.04 3.65 4.01 2fqcA8 ARG 3 H 0.04 0.09 0.18 -0.55 8.46 8.22 2fqcA8 ARG 3 HA 0.15 0.18 0.65 -0.75 4.34 4.56 2fqcA8 ARG 3 HB2 0.03 -0.06 0.17 -0.04 1.90 1.99 2fqcA8 ARG 3 HB3 0.05 0.03 0.02 -0.04 1.80 1.86 2fqcA8 ARG 3 HG2 0.07 0.02 0.05 -0.04 1.67 1.77 2fqcA8 ARG 3 HG3 -0.01 0.09 0.03 -0.04 1.67 1.74 2fqcA8 ARG 3 HD2 -0.00 0.01 0.03 -0.04 3.22 3.22 2fqcA8 ARG 3 HD3 0.00 -0.03 0.05 -0.04 3.22 3.19 2fqcA8 PRO 4 HA 0.02 0.06 0.39 -0.51 4.44 4.40 2fqcA8 PRO 4 HB2 -0.01 -0.12 0.07 -0.04 2.28 2.17 2fqcA8 PRO 4 HB3 -0.01 0.05 0.10 -0.04 2.02 2.12 2fqcA8 PRO 4 HG2 -0.07 0.03 0.10 -0.04 2.03 2.05 2fqcA8 PRO 4 HG3 -0.03 0.11 0.10 -0.04 2.03 2.17 2fqcA8 PRO 4 HD2 0.03 0.07 0.24 -0.04 3.68 3.97 2fqcA8 PRO 4 HD3 0.09 0.34 0.32 -0.04 3.65 4.36 2fqcA8 ARG 5 H 0.02 0.20 0.14 -0.55 8.46 8.27 2fqcA8 ARG 5 HA 0.03 0.16 0.52 -0.75 4.34 4.29 2fqcA8 ARG 5 HB2 0.02 0.09 0.16 -0.04 1.90 2.13 2fqcA8 ARG 5 HB3 0.02 0.02 0.18 -0.04 1.80 1.97 2fqcA8 ARG 5 HG2 0.02 -0.14 0.18 -0.04 1.67 1.69 2fqcA8 ARG 5 HG3 0.02 0.05 0.08 -0.04 1.67 1.78 2fqcA8 ARG 5 HD2 0.01 0.05 0.05 -0.04 3.22 3.29 2fqcA8 ARG 5 HD3 0.01 0.01 0.06 -0.04 3.22 3.26 2fqcA8 ILE 6 H 0.04 0.55 -0.94 -0.55 8.25 7.36 2fqcA8 ILE 6 HA 0.05 0.11 0.47 -0.75 4.18 4.05 2fqcA8 ILE 6 HB 0.18 0.01 -0.06 -0.04 1.89 1.99 2fqcA8 ILE 6 HG12 0.03 0.10 -0.01 -0.04 1.49 1.56 2fqcA8 ILE 6 HG13 0.14 -0.03 0.01 -0.04 1.21 1.29 2fqcA8 ILE 6 HG23 0.05 0.02 -0.03 -0.04 0.93 0.92 2fqcA8 ILE 6 HD13 -0.11 0.02 -0.03 -0.04 0.88 0.71 2fqcA8 CYS 7 H 0.08 0.30 -0.04 -0.55 8.50 8.30 2fqcA8 CYS 7 HA 0.08 0.09 0.36 -0.75 4.58 4.36 2fqcA8 CYS 7 HB2 0.06 0.02 0.03 -0.04 2.97 3.05 2fqcA8 CYS 7 HB3 0.07 0.01 0.03 -0.04 2.97 3.03 2fqcA8 ASN 8 H 0.03 0.14 -0.77 -0.55 8.53 7.38 2fqcA8 ASN 8 HA 0.01 0.06 0.34 -0.75 4.76 4.41 2fqcA8 ASN 8 HB2 0.02 -0.02 0.10 -0.04 2.88 2.93 2fqcA8 ASN 8 HB3 0.01 0.10 0.11 -0.04 2.79 2.97 2fqcA8 ASN 8 HD21 0.00 0.01 -0.13 -0.04 7.03 6.87 2fqcA8 ASN 8 HD22 0.00 0.00 -0.05 -0.04 7.74 7.66 2fqcA8 LEU 9 H 0.00 0.30 -0.14 -0.55 8.37 7.99 2fqcA8 LEU 9 HA -0.03 0.06 0.44 -0.75 4.35 4.07 2fqcA8 LEU 9 HB2 -0.04 0.07 0.03 -0.04 1.64 1.66 2fqcA8 LEU 9 HB3 -0.02 -0.01 0.06 -0.04 1.64 1.63 2fqcA8 LEU 9 HG 0.01 0.06 0.20 -0.04 1.64 1.87 2fqcA8 LEU 9 HD13 0.03 -0.01 0.03 -0.04 0.93 0.93 2fqcA8 LEU 9 HD23 0.00 0.00 0.01 -0.04 0.89 0.86 2fqcA8 ALA 10 H -0.06 0.44 -0.22 -0.55 8.40 8.02 2fqcA8 ALA 10 HA -0.30 -0.00 0.24 -0.75 4.34 3.52 2fqcA8 ALA 10 HB3 -0.15 0.04 0.02 -0.04 1.41 1.27 2fqcA8 CYS 11 H -0.04 0.69 -0.15 -0.55 8.50 8.45 2fqcA8 CYS 11 HA -0.03 -0.04 0.36 -0.75 4.58 4.11 2fqcA8 CYS 11 HB2 -0.01 0.08 0.08 -0.04 2.97 3.07 2fqcA8 CYS 11 HB3 -0.01 0.02 0.04 -0.04 2.97 2.98 2fqcA8 ARG 12 H -0.03 0.42 -0.15 -0.55 8.46 8.14 2fqcA8 ARG 12 HA -0.02 0.04 0.41 -0.75 4.34 4.02 2fqcA8 ARG 12 HB2 -0.02 0.01 0.14 -0.04 1.90 1.99 2fqcA8 ARG 12 HB3 -0.03 0.06 0.20 -0.04 1.80 1.99 2fqcA8 ARG 12 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.56 2fqcA8 ARG 12 HG3 -0.02 0.02 -0.23 -0.04 1.67 1.40 2fqcA8 ARG 12 HD2 -0.01 0.03 0.13 -0.04 3.22 3.33 2fqcA8 ARG 12 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.18 2fqcA8 ALA 13 H -0.07 0.63 -0.14 -0.55 8.40 8.28 2fqcA8 ALA 13 HA -0.04 0.14 0.65 -0.75 4.34 4.33 2fqcA8 ALA 13 HB3 -0.08 -0.03 0.08 -0.04 1.41 1.34 2fqcA8 GLY 14 H -0.06 0.29 -0.76 -0.55 8.43 7.36 2fqcA8 GLY 14 HA2 -0.03 0.07 0.35 -0.51 4.01 3.89 2fqcA8 GLY 14 HA3 -0.02 0.05 0.39 -0.51 4.01 3.92 2fqcA8 ILE 15 H -0.15 0.33 -0.41 -0.55 8.25 7.47 2fqcA8 ILE 15 HA -0.30 0.16 0.63 -0.75 4.18 3.92 2fqcA8 ILE 15 HB -0.29 -0.07 0.13 -0.04 1.89 1.62 2fqcA8 ILE 15 HG12 -0.26 0.09 -0.00 -0.04 1.49 1.27 2fqcA8 ILE 15 HG13 -0.61 -0.08 -0.12 -0.04 1.21 0.37 2fqcA8 ILE 15 HG23 -0.11 0.07 -0.08 -0.04 0.93 0.76 2fqcA8 ILE 15 HD13 -0.53 -0.01 -0.09 -0.04 0.88 0.21 2fqcA8 GLY 16 H -0.13 0.15 -0.82 -0.55 8.43 7.08 2fqcA8 GLY 16 HA2 -0.07 0.19 0.45 -0.51 4.01 4.07 2fqcA8 GLY 16 HA3 -0.02 0.15 0.15 -0.51 4.01 3.78 2fqcA8 HIS 17 H -0.08 0.17 -0.18 -0.55 8.41 7.78 2fqcA8 HIS 17 HA 0.04 0.12 0.38 -0.75 4.63 4.42 2fqcA8 HIS 17 HB2 0.01 -0.01 0.08 -0.04 3.26 3.30 2fqcA8 HIS 17 HB3 0.00 0.01 0.05 -0.04 3.20 3.22 2fqcA8 HIS 17 HD2 -0.00 0.02 0.06 -0.04 6.97 7.00 2fqcA8 HIS 17 HE1 0.01 -0.03 -0.08 -0.04 7.75 7.61 2fqcA8 LYS 18 H -0.24 0.12 -0.93 -0.55 8.42 6.82 2fqcA8 LYS 18 HA 0.02 0.12 0.66 -0.75 4.32 4.35 2fqcA8 LYS 18 HB2 -0.23 -0.04 0.01 -0.04 1.87 1.57 2fqcA8 LYS 18 HB3 0.03 0.16 0.10 -0.04 1.79 2.04 2fqcA8 LYS 18 HG2 0.10 -0.01 -0.14 -0.04 1.46 1.37 2fqcA8 LYS 18 HG3 0.03 -0.02 0.02 -0.04 1.46 1.46 2fqcA8 LYS 18 HD2 0.33 -0.00 -0.04 -0.04 1.69 1.94 2fqcA8 LYS 18 HD3 0.12 -0.03 -0.03 -0.04 1.68 1.69 2fqcA8 LYS 18 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.95 2fqcA8 LYS 18 HE3 -0.06 0.02 -0.00 -0.04 2.99 2.91 2fqcA8 TYR 19 H 0.09 0.44 -0.07 -0.55 8.29 8.20 2fqcA8 TYR 19 HA -0.42 0.14 0.71 -0.75 4.56 4.24 2fqcA8 TYR 19 HB2 -0.17 0.14 0.11 -0.04 3.06 3.09 2fqcA8 TYR 19 HB3 -0.68 -0.16 -0.07 -0.04 2.98 2.04 2fqcA8 TYR 19 HD2 0.08 -0.10 -0.23 -0.04 7.15 6.87 2fqcA8 TYR 19 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.78 2fqcA8 PRO 20 HA -0.09 0.14 0.30 -0.51 4.44 4.28 2fqcA8 PRO 20 HB2 -0.13 -0.03 0.04 -0.04 2.28 2.12 2fqcA8 PRO 20 HB3 -0.08 0.05 0.06 -0.04 2.02 2.01 2fqcA8 PRO 20 HG2 -0.14 0.01 0.09 -0.04 2.03 1.94 2fqcA8 PRO 20 HG3 -0.10 0.11 0.05 -0.04 2.03 2.05 2fqcA8 PRO 20 HD2 -0.64 -0.01 0.21 -0.04 3.68 3.20 2fqcA8 PRO 20 HD3 -0.26 0.57 0.35 -0.04 3.65 4.27 2fqcA8 PHE 21 H -0.78 0.14 -0.16 -0.55 8.34 6.99 2fqcA8 PHE 21 HA -0.08 0.14 0.46 -0.75 4.62 4.39 2fqcA8 PHE 21 HB2 0.02 0.02 0.12 -0.04 3.15 3.26 2fqcA8 PHE 21 HB3 -0.01 0.02 0.07 -0.04 3.06 3.10 2fqcA8 PHE 21 HD2 0.03 0.02 -0.22 -0.04 7.28 7.08 2fqcA8 PHE 21 HE2 0.10 -0.00 -0.06 -0.04 7.38 7.38 2fqcA8 PHE 21 HZ -0.21 0.02 -0.03 -0.04 7.32 7.05 2fqcA8 CYS 22 H -0.10 0.35 -0.99 -0.55 8.50 7.22 2fqcA8 CYS 22 HA 0.15 0.12 0.61 -0.75 4.58 4.70 2fqcA8 CYS 22 HB2 0.24 -0.00 -0.04 -0.04 2.97 3.12 2fqcA8 CYS 22 HB3 0.11 -0.09 0.20 -0.04 2.97 3.15 2fqcA8 HIS 23 H 0.03 0.19 -0.12 -0.55 8.41 7.96 2fqcA8 HIS 23 HA 0.01 0.65 0.46 -0.75 4.63 4.99 2fqcA8 HIS 23 HB2 0.03 -0.05 0.11 -0.04 3.26 3.31 2fqcA8 HIS 23 HB3 0.01 0.06 0.13 -0.04 3.20 3.36 2fqcA8 HIS 23 HD2 0.04 -0.08 -0.22 -0.04 6.97 6.66 2fqcA8 HIS 23 HE1 0.02 -0.03 0.00 -0.04 7.75 7.70 2fqcA8 CYS 24 H 0.09 0.86 -0.02 -0.55 8.50 8.88 2fqcA8 CYS 24 HA 0.03 0.10 0.41 -0.75 4.58 4.37 2fqcA8 CYS 24 HB2 0.06 -0.00 -0.03 -0.04 2.97 2.95 2fqcA8 CYS 24 HB3 0.01 -0.03 -0.06 -0.04 2.97 2.84 2fqcA8 ARG 25 H 0.00 0.13 0.04 -0.55 8.46 8.08 2fqcA8 ARG 25 HA 0.01 0.19 0.31 -0.75 4.34 4.10 2fqcA8 ARG 25 HB2 -0.01 0.02 0.06 -0.04 1.90 1.93 2fqcA8 ARG 25 HB3 -0.00 -0.01 0.10 -0.04 1.80 1.85 2fqcA8 ARG 25 HG2 0.01 0.03 0.06 -0.04 1.67 1.73 2fqcA8 ARG 25 HG3 0.00 0.02 0.04 -0.04 1.67 1.69 2fqcA8 ARG 25 HD2 -0.01 -0.00 0.02 -0.04 3.22 3.19 2fqcA8 ARG 25 HD3 -0.00 -0.01 0.03 -0.04 3.22 3.20