============================================================================= 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 3.949 9.522 6.591 -99.200 -91.000 HIS 17 0.900 3.946 -6.361 7.212 -99.200 -91.000 TYR 19 0.840 1.804 -4.066 -3.686 -99.200 -91.000 PHE 21 1.000 5.254 0.192 -4.075 -99.200 -91.000 HIS 23 0.900 7.172 0.332 4.890 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA2 PHE 1 HA 0.01 -0.05 0.19 -0.75 4.62 4.01 2fqcA2 PHE 1 HB2 0.01 0.07 -0.01 -0.04 3.15 3.18 2fqcA2 PHE 1 HB3 0.01 -0.05 0.04 -0.04 3.06 3.02 2fqcA2 PHE 1 HD2 0.01 0.04 -0.20 -0.04 7.28 7.09 2fqcA2 PHE 1 HE2 -0.00 -0.02 -0.05 -0.04 7.38 7.27 2fqcA2 PHE 1 HZ -0.00 -0.02 -0.03 -0.04 7.32 7.23 2fqcA2 PRO 2 HA 0.06 0.02 0.47 -0.51 4.44 4.48 2fqcA2 PRO 2 HB2 0.05 -0.01 -0.05 -0.04 2.28 2.24 2fqcA2 PRO 2 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 2fqcA2 PRO 2 HG2 0.08 0.03 0.10 -0.04 2.03 2.20 2fqcA2 PRO 2 HG3 0.06 0.01 0.07 -0.04 2.03 2.13 2fqcA2 PRO 2 HD2 0.17 0.09 0.18 -0.04 3.68 4.08 2fqcA2 PRO 2 HD3 0.09 0.10 0.14 -0.04 3.65 3.94 2fqcA2 ARG 3 H 0.06 0.18 0.19 -0.55 8.46 8.34 2fqcA2 ARG 3 HA 0.10 0.17 0.69 -0.75 4.34 4.54 2fqcA2 ARG 3 HB2 0.11 -0.01 -0.02 -0.04 1.90 1.95 2fqcA2 ARG 3 HB3 0.11 -0.02 -0.01 -0.04 1.80 1.83 2fqcA2 ARG 3 HG2 0.44 0.15 -0.48 -0.04 1.67 1.74 2fqcA2 ARG 3 HG3 0.33 -0.06 -0.08 -0.04 1.67 1.82 2fqcA2 ARG 3 HD2 0.08 -0.03 0.09 -0.04 3.22 3.32 2fqcA2 ARG 3 HD3 0.10 -0.01 0.25 -0.04 3.22 3.52 2fqcA2 PRO 4 HA -0.00 0.07 0.47 -0.51 4.44 4.46 2fqcA2 PRO 4 HB2 0.01 -0.15 0.04 -0.04 2.28 2.15 2fqcA2 PRO 4 HB3 -0.09 0.05 0.12 -0.04 2.02 2.06 2fqcA2 PRO 4 HG2 -0.04 0.07 0.05 -0.04 2.03 2.07 2fqcA2 PRO 4 HG3 -0.06 0.07 0.07 -0.04 2.03 2.07 2fqcA2 PRO 4 HD2 0.10 0.17 0.21 -0.04 3.68 4.12 2fqcA2 PRO 4 HD3 0.05 0.23 0.20 -0.04 3.65 4.09 2fqcA2 ARG 5 H 0.00 0.20 0.22 -0.55 8.46 8.34 2fqcA2 ARG 5 HA 0.02 0.16 0.41 -0.75 4.34 4.18 2fqcA2 ARG 5 HB2 0.01 0.07 0.18 -0.04 1.90 2.11 2fqcA2 ARG 5 HB3 0.01 -0.00 0.08 -0.04 1.80 1.85 2fqcA2 ARG 5 HG2 0.01 -0.04 0.03 -0.04 1.67 1.63 2fqcA2 ARG 5 HG3 0.01 0.04 0.12 -0.04 1.67 1.79 2fqcA2 ARG 5 HD2 0.00 0.03 0.05 -0.04 3.22 3.26 2fqcA2 ARG 5 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 2fqcA2 ILE 6 H 0.04 0.04 -0.50 -0.55 8.25 7.28 2fqcA2 ILE 6 HA 0.08 0.08 0.39 -0.75 4.18 3.97 2fqcA2 ILE 6 HB 0.23 0.06 -0.06 -0.04 1.89 2.07 2fqcA2 ILE 6 HG12 0.07 0.04 0.01 -0.04 1.49 1.56 2fqcA2 ILE 6 HG13 0.01 -0.11 0.03 -0.04 1.21 1.09 2fqcA2 ILE 6 HG23 0.40 0.00 -0.02 -0.04 0.93 1.27 2fqcA2 ILE 6 HD13 -0.07 0.03 -0.01 -0.04 0.88 0.78 2fqcA2 CYS 7 H 0.10 0.48 -0.33 -0.55 8.50 8.21 2fqcA2 CYS 7 HA 0.08 0.05 0.34 -0.75 4.58 4.30 2fqcA2 CYS 7 HB2 0.06 0.16 0.02 -0.04 2.97 3.17 2fqcA2 CYS 7 HB3 0.05 -0.01 0.00 -0.04 2.97 2.96 2fqcA2 ASN 8 H 0.03 0.32 -0.55 -0.55 8.53 7.79 2fqcA2 ASN 8 HA 0.00 0.06 0.39 -0.75 4.76 4.47 2fqcA2 ASN 8 HB2 0.01 0.02 0.13 -0.04 2.88 3.00 2fqcA2 ASN 8 HB3 0.01 0.05 0.16 -0.04 2.79 2.97 2fqcA2 ASN 8 HD21 0.00 0.00 -0.06 -0.04 7.03 6.93 2fqcA2 ASN 8 HD22 -0.00 -0.00 -0.04 -0.04 7.74 7.65 2fqcA2 LEU 9 H 0.01 0.24 -0.07 -0.55 8.37 8.00 2fqcA2 LEU 9 HA -0.02 0.04 0.41 -0.75 4.35 4.03 2fqcA2 LEU 9 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 2fqcA2 LEU 9 HB3 0.01 0.13 0.18 -0.04 1.64 1.92 2fqcA2 LEU 9 HG -0.08 0.01 -0.30 -0.04 1.64 1.23 2fqcA2 LEU 9 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 2fqcA2 LEU 9 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.87 2fqcA2 ALA 10 H -0.06 0.61 -0.18 -0.55 8.40 8.23 2fqcA2 ALA 10 HA -0.33 -0.02 0.23 -0.75 4.34 3.47 2fqcA2 ALA 10 HB3 -0.20 0.05 -0.02 -0.04 1.41 1.20 2fqcA2 CYS 11 H -0.04 0.63 -0.18 -0.55 8.50 8.37 2fqcA2 CYS 11 HA -0.02 0.03 0.43 -0.75 4.58 4.26 2fqcA2 CYS 11 HB2 -0.01 0.12 0.16 -0.04 2.97 3.19 2fqcA2 CYS 11 HB3 -0.01 -0.06 0.05 -0.04 2.97 2.91 2fqcA2 ARG 12 H -0.03 0.56 -0.11 -0.55 8.46 8.33 2fqcA2 ARG 12 HA -0.02 0.02 0.43 -0.75 4.34 4.02 2fqcA2 ARG 12 HB2 -0.01 0.00 0.12 -0.04 1.90 1.96 2fqcA2 ARG 12 HB3 -0.03 0.06 0.20 -0.04 1.80 1.99 2fqcA2 ARG 12 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.55 2fqcA2 ARG 12 HG3 -0.02 0.02 -0.24 -0.04 1.67 1.40 2fqcA2 ARG 12 HD2 -0.01 0.03 0.14 -0.04 3.22 3.33 2fqcA2 ARG 12 HD3 -0.01 -0.02 0.04 -0.04 3.22 3.18 2fqcA2 ALA 13 H -0.06 0.64 -0.11 -0.55 8.40 8.32 2fqcA2 ALA 13 HA -0.03 0.13 0.66 -0.75 4.34 4.34 2fqcA2 ALA 13 HB3 -0.06 -0.03 0.08 -0.04 1.41 1.36 2fqcA2 GLY 14 H -0.05 0.22 -0.70 -0.55 8.43 7.36 2fqcA2 GLY 14 HA2 -0.03 0.11 0.35 -0.51 4.01 3.92 2fqcA2 GLY 14 HA3 -0.03 0.01 0.41 -0.51 4.01 3.89 2fqcA2 ILE 15 H -0.10 0.29 -0.34 -0.55 8.25 7.56 2fqcA2 ILE 15 HA -0.02 0.15 0.63 -0.75 4.18 4.18 2fqcA2 ILE 15 HB -0.11 -0.08 0.13 -0.04 1.89 1.79 2fqcA2 ILE 15 HG12 -0.21 0.07 -0.01 -0.04 1.49 1.30 2fqcA2 ILE 15 HG13 -0.58 -0.07 -0.13 -0.04 1.21 0.39 2fqcA2 ILE 15 HG23 -0.03 0.04 -0.10 -0.04 0.93 0.80 2fqcA2 ILE 15 HD13 -0.37 -0.01 -0.09 -0.04 0.88 0.38 2fqcA2 GLY 16 H -0.03 0.34 -0.84 -0.55 8.43 7.35 2fqcA2 GLY 16 HA2 -0.05 0.11 0.41 -0.51 4.01 3.97 2fqcA2 GLY 16 HA3 0.04 0.04 0.01 -0.51 4.01 3.59 2fqcA2 HIS 17 H 0.20 0.22 -0.24 -0.55 8.41 8.04 2fqcA2 HIS 17 HA 0.04 0.10 0.30 -0.75 4.63 4.32 2fqcA2 HIS 17 HB2 0.01 0.01 0.04 -0.04 3.26 3.28 2fqcA2 HIS 17 HB3 0.01 -0.03 -0.03 -0.04 3.20 3.11 2fqcA2 HIS 17 HD2 0.01 -0.04 0.00 -0.04 6.97 6.89 2fqcA2 HIS 17 HE1 0.03 -0.05 -0.09 -0.04 7.75 7.60 2fqcA2 LYS 18 H 0.10 0.13 -0.87 -0.55 8.42 7.22 2fqcA2 LYS 18 HA 0.07 0.08 0.57 -0.75 4.32 4.29 2fqcA2 LYS 18 HB2 0.09 -0.05 0.01 -0.04 1.87 1.88 2fqcA2 LYS 18 HB3 0.20 0.16 0.08 -0.04 1.79 2.19 2fqcA2 LYS 18 HG2 0.17 -0.04 -0.03 -0.04 1.46 1.52 2fqcA2 LYS 18 HG3 0.12 -0.02 -0.11 -0.04 1.46 1.42 2fqcA2 LYS 18 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 2fqcA2 LYS 18 HD3 0.05 -0.04 0.00 -0.04 1.68 1.64 2fqcA2 LYS 18 HE2 0.05 0.10 0.08 -0.04 2.99 3.17 2fqcA2 LYS 18 HE3 0.02 -0.04 0.02 -0.04 2.99 2.96 2fqcA2 TYR 19 H 0.17 0.44 -0.13 -0.55 8.29 8.23 2fqcA2 TYR 19 HA -0.37 0.11 0.67 -0.75 4.56 4.21 2fqcA2 TYR 19 HB2 -0.18 0.18 0.11 -0.04 3.06 3.13 2fqcA2 TYR 19 HB3 -0.78 -0.20 -0.06 -0.04 2.98 1.90 2fqcA2 TYR 19 HD2 0.07 -0.09 -0.21 -0.04 7.15 6.88 2fqcA2 TYR 19 HE2 0.08 -0.02 -0.06 -0.04 6.85 6.80 2fqcA2 PRO 20 HA -0.04 0.15 0.28 -0.51 4.44 4.32 2fqcA2 PRO 20 HB2 -0.05 -0.05 0.05 -0.04 2.28 2.19 2fqcA2 PRO 20 HB3 -0.05 0.05 0.06 -0.04 2.02 2.04 2fqcA2 PRO 20 HG2 -0.10 -0.01 0.09 -0.04 2.03 1.97 2fqcA2 PRO 20 HG3 -0.09 0.12 0.07 -0.04 2.03 2.08 2fqcA2 PRO 20 HD2 -0.52 -0.03 0.22 -0.04 3.68 3.31 2fqcA2 PRO 20 HD3 -0.21 0.57 0.37 -0.04 3.65 4.34 2fqcA2 PHE 21 H -0.60 0.11 -0.15 -0.55 8.34 7.15 2fqcA2 PHE 21 HA 0.09 0.14 0.45 -0.75 4.62 4.54 2fqcA2 PHE 21 HB2 0.05 0.00 0.08 -0.04 3.15 3.24 2fqcA2 PHE 21 HB3 0.03 0.01 0.08 -0.04 3.06 3.15 2fqcA2 PHE 21 HD2 0.05 0.03 -0.17 -0.04 7.28 7.15 2fqcA2 PHE 21 HE2 0.11 -0.01 -0.06 -0.04 7.38 7.38 2fqcA2 PHE 21 HZ -0.15 0.01 -0.03 -0.04 7.32 7.11 2fqcA2 CYS 22 H -0.12 0.25 -0.82 -0.55 8.50 7.27 2fqcA2 CYS 22 HA -0.01 0.18 0.74 -0.75 4.58 4.74 2fqcA2 CYS 22 HB2 0.17 -0.01 0.02 -0.04 2.97 3.12 2fqcA2 CYS 22 HB3 0.07 -0.05 0.18 -0.04 2.97 3.13 2fqcA2 HIS 23 H -0.21 0.19 -0.20 -0.55 8.41 7.63 2fqcA2 HIS 23 HA -0.07 0.63 0.35 -0.75 4.63 4.79 2fqcA2 HIS 23 HB2 -0.22 -0.06 0.13 -0.04 3.26 3.07 2fqcA2 HIS 23 HB3 -0.13 0.03 0.08 -0.04 3.20 3.15 2fqcA2 HIS 23 HD2 -0.07 -0.04 0.02 -0.04 6.97 6.83 2fqcA2 HIS 23 HE1 -0.04 -0.03 0.01 -0.04 7.75 7.65 2fqcA2 CYS 24 H -0.01 0.86 0.05 -0.55 8.50 8.85 2fqcA2 CYS 24 HA 0.01 0.08 0.35 -0.75 4.58 4.26 2fqcA2 CYS 24 HB2 -0.02 0.02 -0.01 -0.04 2.97 2.92 2fqcA2 CYS 24 HB3 0.00 0.03 -0.07 -0.04 2.97 2.89 2fqcA2 ARG 25 H 0.04 0.06 0.04 -0.55 8.46 8.05 2fqcA2 ARG 25 HA 0.08 0.18 0.30 -0.75 4.34 4.15 2fqcA2 ARG 25 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 2fqcA2 ARG 25 HB3 -0.00 0.05 0.10 -0.04 1.80 1.90 2fqcA2 ARG 25 HG2 0.02 0.01 0.03 -0.04 1.67 1.69 2fqcA2 ARG 25 HG3 0.04 0.04 -0.00 -0.04 1.67 1.71 2fqcA2 ARG 25 HD2 0.04 0.04 -0.02 -0.04 3.22 3.24 2fqcA2 ARG 25 HD3 0.06 -0.08 -0.05 -0.04 3.22 3.11