============================================================================= 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 5.042 10.594 9.733 -99.200 -91.000 HIS 17 0.900 5.485 -9.188 5.546 -99.200 -91.000 TYR 19 0.840 1.917 -3.891 -3.598 -99.200 -91.000 PHE 21 1.000 5.554 0.137 -4.248 -99.200 -91.000 HIS 23 0.900 6.491 -3.363 5.953 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA11 PHE 1 HA 0.01 -0.05 0.21 -0.75 4.62 4.03 2fqcA11 PHE 1 HB2 0.01 -0.05 0.01 -0.04 3.15 3.09 2fqcA11 PHE 1 HB3 0.02 0.09 -0.04 -0.04 3.06 3.08 2fqcA11 PHE 1 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 2fqcA11 PHE 1 HE2 0.01 -0.01 0.01 -0.04 7.38 7.34 2fqcA11 PHE 1 HZ 0.01 -0.02 0.01 -0.04 7.32 7.28 2fqcA11 PRO 2 HA 0.05 0.06 0.48 -0.51 4.44 4.52 2fqcA11 PRO 2 HB2 0.03 -0.01 -0.03 -0.04 2.28 2.22 2fqcA11 PRO 2 HB3 0.01 0.01 0.09 -0.04 2.02 2.08 2fqcA11 PRO 2 HG2 0.03 0.02 0.05 -0.04 2.03 2.10 2fqcA11 PRO 2 HG3 -0.02 0.01 0.06 -0.04 2.03 2.04 2fqcA11 PRO 2 HD2 0.01 0.09 0.17 -0.04 3.68 3.91 2fqcA11 PRO 2 HD3 -0.07 0.11 0.14 -0.04 3.65 3.79 2fqcA11 ARG 3 H 0.05 0.21 0.18 -0.55 8.46 8.35 2fqcA11 ARG 3 HA 0.07 0.10 0.48 -0.75 4.34 4.23 2fqcA11 ARG 3 HB2 0.09 -0.01 0.10 -0.04 1.90 2.04 2fqcA11 ARG 3 HB3 0.09 0.20 -0.16 -0.04 1.80 1.88 2fqcA11 ARG 3 HG2 0.06 0.02 -0.11 -0.04 1.67 1.60 2fqcA11 ARG 3 HG3 0.06 -0.01 -0.19 -0.04 1.67 1.48 2fqcA11 ARG 3 HD2 0.06 -0.06 -0.10 -0.04 3.22 3.08 2fqcA11 ARG 3 HD3 0.06 0.11 -0.14 -0.04 3.22 3.20 2fqcA11 PRO 4 HA 0.02 0.05 0.44 -0.51 4.44 4.43 2fqcA11 PRO 4 HB2 0.07 -0.12 0.07 -0.04 2.28 2.26 2fqcA11 PRO 4 HB3 -0.01 0.03 0.14 -0.04 2.02 2.14 2fqcA11 PRO 4 HG2 0.04 0.12 0.11 -0.04 2.03 2.27 2fqcA11 PRO 4 HG3 -0.00 0.06 0.11 -0.04 2.03 2.16 2fqcA11 PRO 4 HD2 0.10 0.21 0.25 -0.04 3.68 4.20 2fqcA11 PRO 4 HD3 0.06 0.18 0.21 -0.04 3.65 4.05 2fqcA11 ARG 5 H 0.02 0.19 0.23 -0.55 8.46 8.34 2fqcA11 ARG 5 HA 0.03 0.17 0.45 -0.75 4.34 4.24 2fqcA11 ARG 5 HB2 0.02 -0.01 0.12 -0.04 1.90 1.99 2fqcA11 ARG 5 HB3 0.02 0.03 0.10 -0.04 1.80 1.91 2fqcA11 ARG 5 HG2 0.01 -0.01 0.14 -0.04 1.67 1.77 2fqcA11 ARG 5 HG3 0.01 0.03 0.07 -0.04 1.67 1.75 2fqcA11 ARG 5 HD2 0.02 0.06 0.03 -0.04 3.22 3.30 2fqcA11 ARG 5 HD3 0.01 0.04 0.04 -0.04 3.22 3.27 2fqcA11 ILE 6 H 0.05 0.07 -0.33 -0.55 8.25 7.50 2fqcA11 ILE 6 HA 0.08 0.09 0.39 -0.75 4.18 3.98 2fqcA11 ILE 6 HB 0.19 0.04 -0.03 -0.04 1.89 2.05 2fqcA11 ILE 6 HG12 0.06 0.04 0.02 -0.04 1.49 1.57 2fqcA11 ILE 6 HG13 0.03 -0.10 0.06 -0.04 1.21 1.15 2fqcA11 ILE 6 HG23 0.31 0.01 -0.06 -0.04 0.93 1.15 2fqcA11 ILE 6 HD13 -0.04 0.03 -0.00 -0.04 0.88 0.83 2fqcA11 CYS 7 H 0.11 0.35 -0.40 -0.55 8.50 8.01 2fqcA11 CYS 7 HA 0.09 0.02 0.33 -0.75 4.58 4.28 2fqcA11 CYS 7 HB2 0.07 0.27 0.00 -0.04 2.97 3.27 2fqcA11 CYS 7 HB3 0.06 -0.03 -0.01 -0.04 2.97 2.96 2fqcA11 ASN 8 H 0.04 0.35 -0.57 -0.55 8.53 7.80 2fqcA11 ASN 8 HA 0.01 0.05 0.38 -0.75 4.76 4.45 2fqcA11 ASN 8 HB2 0.02 0.21 0.19 -0.04 2.88 3.25 2fqcA11 ASN 8 HB3 0.01 -0.03 0.03 -0.04 2.79 2.76 2fqcA11 ASN 8 HD21 0.02 -0.10 -0.11 -0.04 7.03 6.80 2fqcA11 ASN 8 HD22 0.03 0.05 -0.03 -0.04 7.74 7.75 2fqcA11 LEU 9 H 0.01 0.31 -0.14 -0.55 8.37 8.01 2fqcA11 LEU 9 HA -0.02 0.06 0.46 -0.75 4.35 4.10 2fqcA11 LEU 9 HB2 -0.02 0.07 0.04 -0.04 1.64 1.69 2fqcA11 LEU 9 HB3 -0.01 -0.01 0.07 -0.04 1.64 1.64 2fqcA11 LEU 9 HG 0.03 0.07 0.17 -0.04 1.64 1.87 2fqcA11 LEU 9 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 2fqcA11 LEU 9 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.83 2fqcA11 ALA 10 H -0.05 0.49 -0.17 -0.55 8.40 8.11 2fqcA11 ALA 10 HA -0.31 -0.01 0.26 -0.75 4.34 3.53 2fqcA11 ALA 10 HB3 -0.18 0.06 -0.02 -0.04 1.41 1.23 2fqcA11 CYS 11 H -0.05 0.68 -0.20 -0.55 8.50 8.39 2fqcA11 CYS 11 HA -0.06 -0.06 0.37 -0.75 4.58 4.08 2fqcA11 CYS 11 HB2 -0.02 0.12 0.08 -0.04 2.97 3.11 2fqcA11 CYS 11 HB3 -0.03 -0.07 0.04 -0.04 2.97 2.87 2fqcA11 ARG 12 H -0.04 0.40 -0.19 -0.55 8.46 8.07 2fqcA11 ARG 12 HA -0.03 0.04 0.43 -0.75 4.34 4.03 2fqcA11 ARG 12 HB2 -0.03 0.09 0.22 -0.04 1.90 2.14 2fqcA11 ARG 12 HB3 -0.02 -0.04 0.03 -0.04 1.80 1.74 2fqcA11 ARG 12 HG2 -0.01 -0.04 0.06 -0.04 1.67 1.63 2fqcA11 ARG 12 HG3 -0.02 0.26 0.16 -0.04 1.67 2.03 2fqcA11 ARG 12 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2fqcA11 ARG 12 HD3 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2fqcA11 ALA 13 H -0.07 0.62 -0.09 -0.55 8.40 8.31 2fqcA11 ALA 13 HA -0.04 0.12 0.58 -0.75 4.34 4.26 2fqcA11 ALA 13 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.36 2fqcA11 GLY 14 H -0.06 0.23 -0.89 -0.55 8.43 7.16 2fqcA11 GLY 14 HA2 -0.05 0.02 0.33 -0.51 4.01 3.80 2fqcA11 GLY 14 HA3 -0.04 0.06 0.39 -0.51 4.01 3.91 2fqcA11 ILE 15 H -0.12 0.36 -0.35 -0.55 8.25 7.60 2fqcA11 ILE 15 HA -0.04 0.16 0.63 -0.75 4.18 4.18 2fqcA11 ILE 15 HB -0.18 -0.08 0.14 -0.04 1.89 1.74 2fqcA11 ILE 15 HG12 -0.23 0.07 0.01 -0.04 1.49 1.30 2fqcA11 ILE 15 HG13 -0.57 -0.06 -0.08 -0.04 1.21 0.45 2fqcA11 ILE 15 HG23 -0.05 0.06 -0.07 -0.04 0.93 0.83 2fqcA11 ILE 15 HD13 -0.43 -0.01 -0.08 -0.04 0.88 0.32 2fqcA11 GLY 16 H -0.07 0.15 -0.84 -0.55 8.43 7.13 2fqcA11 GLY 16 HA2 -0.06 0.24 0.46 -0.51 4.01 4.15 2fqcA11 GLY 16 HA3 -0.09 0.18 0.13 -0.51 4.01 3.73 2fqcA11 HIS 17 H 0.06 0.15 -0.32 -0.55 8.41 7.75 2fqcA11 HIS 17 HA 0.05 0.14 0.43 -0.75 4.63 4.49 2fqcA11 HIS 17 HB2 -0.04 0.02 0.06 -0.04 3.26 3.26 2fqcA11 HIS 17 HB3 0.00 -0.00 -0.04 -0.04 3.20 3.12 2fqcA11 HIS 17 HD2 0.00 0.00 -0.00 -0.04 6.97 6.93 2fqcA11 HIS 17 HE1 0.04 -0.03 -0.00 -0.04 7.75 7.72 2fqcA11 LYS 18 H 0.12 0.11 -0.50 -0.55 8.42 7.59 2fqcA11 LYS 18 HA 0.15 0.11 0.61 -0.75 4.32 4.43 2fqcA11 LYS 18 HB2 0.13 0.03 0.11 -0.04 1.87 2.10 2fqcA11 LYS 18 HB3 0.23 -0.04 -0.04 -0.04 1.79 1.89 2fqcA11 LYS 18 HG2 0.06 -0.02 -0.07 -0.04 1.46 1.39 2fqcA11 LYS 18 HG3 0.07 -0.02 -0.00 -0.04 1.46 1.47 2fqcA11 LYS 18 HD2 0.08 0.07 0.05 -0.04 1.69 1.85 2fqcA11 LYS 18 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.64 2fqcA11 LYS 18 HE2 0.03 -0.02 0.02 -0.04 2.99 2.98 2fqcA11 LYS 18 HE3 0.06 -0.02 0.00 -0.04 2.99 2.99 2fqcA11 TYR 19 H 0.19 0.42 -0.17 -0.55 8.29 8.19 2fqcA11 TYR 19 HA -0.35 0.15 0.76 -0.75 4.56 4.37 2fqcA11 TYR 19 HB2 -0.12 0.19 0.08 -0.04 3.06 3.16 2fqcA11 TYR 19 HB3 -0.50 -0.19 -0.10 -0.04 2.98 2.15 2fqcA11 TYR 19 HD2 0.04 -0.08 -0.30 -0.04 7.15 6.77 2fqcA11 TYR 19 HE2 0.08 -0.02 -0.08 -0.04 6.85 6.80 2fqcA11 PRO 20 HA -0.09 0.16 0.31 -0.51 4.44 4.31 2fqcA11 PRO 20 HB2 -0.08 -0.03 0.03 -0.04 2.28 2.16 2fqcA11 PRO 20 HB3 -0.08 0.05 0.06 -0.04 2.02 2.02 2fqcA11 PRO 20 HG2 -0.13 0.00 0.08 -0.04 2.03 1.94 2fqcA11 PRO 20 HG3 -0.10 0.12 0.04 -0.04 2.03 2.04 2fqcA11 PRO 20 HD2 -0.67 -0.03 0.20 -0.04 3.68 3.15 2fqcA11 PRO 20 HD3 -0.24 0.55 0.33 -0.04 3.65 4.25 2fqcA11 PHE 21 H -0.71 0.14 -0.14 -0.55 8.34 7.08 2fqcA11 PHE 21 HA 0.04 0.17 0.52 -0.75 4.62 4.59 2fqcA11 PHE 21 HB2 0.04 -0.00 0.14 -0.04 3.15 3.28 2fqcA11 PHE 21 HB3 0.01 0.02 0.07 -0.04 3.06 3.12 2fqcA11 PHE 21 HD2 0.04 0.02 -0.21 -0.04 7.28 7.09 2fqcA11 PHE 21 HE2 0.06 -0.01 -0.06 -0.04 7.38 7.33 2fqcA11 PHE 21 HZ -0.25 0.02 -0.04 -0.04 7.32 7.01 2fqcA11 CYS 22 H -0.05 0.31 -1.03 -0.55 8.50 7.18 2fqcA11 CYS 22 HA 0.15 0.15 0.63 -0.75 4.58 4.76 2fqcA11 CYS 22 HB2 0.24 -0.02 -0.05 -0.04 2.97 3.10 2fqcA11 CYS 22 HB3 0.11 -0.06 0.15 -0.04 2.97 3.13 2fqcA11 HIS 23 H 0.14 0.16 -0.15 -0.55 8.41 8.01 2fqcA11 HIS 23 HA -0.04 0.65 0.58 -0.75 4.63 5.07 2fqcA11 HIS 23 HB2 -0.04 0.08 0.17 -0.04 3.26 3.43 2fqcA11 HIS 23 HB3 -0.04 -0.09 0.17 -0.04 3.20 3.20 2fqcA11 HIS 23 HD2 -0.07 -0.06 0.03 -0.04 6.97 6.83 2fqcA11 HIS 23 HE1 -0.50 -0.03 0.00 -0.04 7.75 7.18 2fqcA11 CYS 24 H -0.03 0.74 -0.20 -0.55 8.50 8.47 2fqcA11 CYS 24 HA -0.06 0.12 0.39 -0.75 4.58 4.27 2fqcA11 CYS 24 HB2 -0.01 0.02 -0.04 -0.04 2.97 2.89 2fqcA11 CYS 24 HB3 -0.05 -0.06 -0.10 -0.04 2.97 2.72 2fqcA11 ARG 25 H -0.06 0.12 0.03 -0.55 8.46 8.00 2fqcA11 ARG 25 HA -0.08 0.12 0.34 -0.75 4.34 3.97 2fqcA11 ARG 25 HB2 -0.15 0.19 -0.33 -0.04 1.90 1.57 2fqcA11 ARG 25 HB3 -0.07 -0.01 -0.04 -0.04 1.80 1.63 2fqcA11 ARG 25 HG2 -0.04 -0.02 0.04 -0.04 1.67 1.61 2fqcA11 ARG 25 HG3 -0.05 0.02 0.04 -0.04 1.67 1.64 2fqcA11 ARG 25 HD2 -0.03 -0.02 -0.00 -0.04 3.22 3.13 2fqcA11 ARG 25 HD3 -0.07 0.04 -0.04 -0.04 3.22 3.11