============================================================================= 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 10.300 11.292 -1.054 -99.200 -91.000 HIS 17 0.900 3.231 -7.341 7.132 -99.200 -91.000 TYR 19 0.840 1.691 -3.857 -3.526 -99.200 -91.000 PHE 21 1.000 5.133 0.486 -4.141 -99.200 -91.000 HIS 23 0.900 7.562 -3.213 3.360 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA4 PHE 1 HA -0.01 -0.06 0.18 -0.75 4.62 3.98 2fqcA4 PHE 1 HB2 -0.01 0.04 0.04 -0.04 3.15 3.18 2fqcA4 PHE 1 HB3 -0.00 -0.06 0.05 -0.04 3.06 3.01 2fqcA4 PHE 1 HD2 -0.00 0.15 -0.20 -0.04 7.28 7.19 2fqcA4 PHE 1 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 2fqcA4 PHE 1 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.26 2fqcA4 PRO 2 HA 0.03 0.01 0.42 -0.51 4.44 4.39 2fqcA4 PRO 2 HB2 0.03 -0.00 -0.05 -0.04 2.28 2.22 2fqcA4 PRO 2 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 2fqcA4 PRO 2 HG2 0.07 0.03 0.09 -0.04 2.03 2.18 2fqcA4 PRO 2 HG3 0.04 0.01 0.07 -0.04 2.03 2.12 2fqcA4 PRO 2 HD2 0.18 0.09 0.18 -0.04 3.68 4.10 2fqcA4 PRO 2 HD3 0.09 0.10 0.13 -0.04 3.65 3.93 2fqcA4 ARG 3 H 0.01 0.14 0.13 -0.55 8.46 8.18 2fqcA4 ARG 3 HA 0.05 0.15 0.67 -0.75 4.34 4.45 2fqcA4 ARG 3 HB2 0.17 0.16 -0.18 -0.04 1.90 2.02 2fqcA4 ARG 3 HB3 -0.00 -0.05 0.05 -0.04 1.80 1.76 2fqcA4 ARG 3 HG2 0.08 -0.03 -0.04 -0.04 1.67 1.64 2fqcA4 ARG 3 HG3 0.04 -0.01 -0.30 -0.04 1.67 1.36 2fqcA4 ARG 3 HD2 0.05 -0.02 0.12 -0.04 3.22 3.33 2fqcA4 ARG 3 HD3 0.22 0.02 0.06 -0.04 3.22 3.48 2fqcA4 PRO 4 HA -0.09 0.03 0.47 -0.51 4.44 4.34 2fqcA4 PRO 4 HB2 -0.50 -0.06 0.10 -0.04 2.28 1.78 2fqcA4 PRO 4 HB3 -0.27 0.04 0.10 -0.04 2.02 1.84 2fqcA4 PRO 4 HG2 -0.82 0.05 0.08 -0.04 2.03 1.30 2fqcA4 PRO 4 HG3 -0.28 0.06 0.06 -0.04 2.03 1.82 2fqcA4 PRO 4 HD2 -0.19 0.15 0.21 -0.04 3.68 3.80 2fqcA4 PRO 4 HD3 -0.11 0.20 0.11 -0.04 3.65 3.81 2fqcA4 ARG 5 H -0.03 0.20 0.21 -0.55 8.46 8.29 2fqcA4 ARG 5 HA 0.03 0.21 0.66 -0.75 4.34 4.49 2fqcA4 ARG 5 HB2 0.00 -0.00 0.18 -0.04 1.90 2.04 2fqcA4 ARG 5 HB3 0.01 -0.02 0.23 -0.04 1.80 1.98 2fqcA4 ARG 5 HG2 -0.01 0.10 0.13 -0.04 1.67 1.84 2fqcA4 ARG 5 HG3 -0.01 0.00 0.08 -0.04 1.67 1.70 2fqcA4 ARG 5 HD2 0.01 0.04 -0.17 -0.04 3.22 3.05 2fqcA4 ARG 5 HD3 -0.01 0.07 -0.00 -0.04 3.22 3.23 2fqcA4 ILE 6 H 0.04 0.30 -0.83 -0.55 8.25 7.21 2fqcA4 ILE 6 HA 0.08 0.09 0.43 -0.75 4.18 4.02 2fqcA4 ILE 6 HB 0.48 0.09 -0.10 -0.04 1.89 2.31 2fqcA4 ILE 6 HG12 -0.03 -0.07 -0.08 -0.04 1.49 1.26 2fqcA4 ILE 6 HG13 0.11 0.08 -0.02 -0.04 1.21 1.33 2fqcA4 ILE 6 HG23 0.29 -0.01 0.04 -0.04 0.93 1.20 2fqcA4 ILE 6 HD13 0.04 0.00 -0.05 -0.04 0.88 0.83 2fqcA4 CYS 7 H 0.12 0.21 -0.47 -0.55 8.50 7.81 2fqcA4 CYS 7 HA 0.07 0.08 0.31 -0.75 4.58 4.29 2fqcA4 CYS 7 HB2 0.06 0.02 -0.01 -0.04 2.97 2.99 2fqcA4 CYS 7 HB3 0.05 0.01 0.01 -0.04 2.97 3.00 2fqcA4 ASN 8 H 0.03 0.29 -0.56 -0.55 8.53 7.74 2fqcA4 ASN 8 HA -0.00 0.08 0.38 -0.75 4.76 4.47 2fqcA4 ASN 8 HB2 0.00 0.02 0.04 -0.04 2.88 2.90 2fqcA4 ASN 8 HB3 0.01 0.06 0.11 -0.04 2.79 2.93 2fqcA4 ASN 8 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 2fqcA4 ASN 8 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 2fqcA4 LEU 9 H -0.00 0.20 -0.08 -0.55 8.37 7.94 2fqcA4 LEU 9 HA -0.03 0.07 0.45 -0.75 4.35 4.08 2fqcA4 LEU 9 HB2 -0.00 -0.01 0.11 -0.04 1.64 1.70 2fqcA4 LEU 9 HB3 -0.01 0.11 0.17 -0.04 1.64 1.87 2fqcA4 LEU 9 HG -0.10 0.01 -0.32 -0.04 1.64 1.20 2fqcA4 LEU 9 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.89 2fqcA4 LEU 9 HD23 0.05 0.00 -0.02 -0.04 0.89 0.88 2fqcA4 ALA 10 H -0.10 0.57 -0.15 -0.55 8.40 8.18 2fqcA4 ALA 10 HA -0.40 0.01 0.23 -0.75 4.34 3.43 2fqcA4 ALA 10 HB3 -0.29 0.01 -0.06 -0.04 1.41 1.03 2fqcA4 CYS 11 H -0.06 0.70 -0.17 -0.55 8.50 8.42 2fqcA4 CYS 11 HA -0.06 0.02 0.41 -0.75 4.58 4.20 2fqcA4 CYS 11 HB2 -0.02 0.12 0.13 -0.04 2.97 3.15 2fqcA4 CYS 11 HB3 -0.02 -0.05 0.04 -0.04 2.97 2.89 2fqcA4 ARG 12 H -0.05 0.40 -0.23 -0.55 8.46 8.03 2fqcA4 ARG 12 HA -0.03 0.04 0.46 -0.75 4.34 4.05 2fqcA4 ARG 12 HB2 -0.03 0.05 0.15 -0.04 1.90 2.04 2fqcA4 ARG 12 HB3 -0.04 0.06 0.19 -0.04 1.80 1.97 2fqcA4 ARG 12 HG2 -0.03 0.01 -0.16 -0.04 1.67 1.46 2fqcA4 ARG 12 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 2fqcA4 ARG 12 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2fqcA4 ARG 12 HD3 -0.01 -0.01 0.00 -0.04 3.22 3.15 2fqcA4 ALA 13 H -0.08 0.58 -0.08 -0.55 8.40 8.27 2fqcA4 ALA 13 HA -0.04 0.13 0.63 -0.75 4.34 4.30 2fqcA4 ALA 13 HB3 -0.06 -0.01 0.08 -0.04 1.41 1.37 2fqcA4 GLY 14 H -0.08 0.19 -0.81 -0.55 8.43 7.18 2fqcA4 GLY 14 HA2 -0.10 0.11 0.32 -0.51 4.01 3.83 2fqcA4 GLY 14 HA3 -0.08 -0.00 0.39 -0.51 4.01 3.81 2fqcA4 ILE 15 H -0.13 0.29 -0.37 -0.55 8.25 7.49 2fqcA4 ILE 15 HA -0.04 0.13 0.63 -0.75 4.18 4.15 2fqcA4 ILE 15 HB -0.05 -0.08 0.13 -0.04 1.89 1.85 2fqcA4 ILE 15 HG12 -0.22 0.07 -0.01 -0.04 1.49 1.28 2fqcA4 ILE 15 HG13 -0.60 -0.08 -0.12 -0.04 1.21 0.37 2fqcA4 ILE 15 HG23 -0.03 0.06 -0.08 -0.04 0.93 0.84 2fqcA4 ILE 15 HD13 -0.27 -0.01 -0.09 -0.04 0.88 0.47 2fqcA4 GLY 16 H -0.11 0.42 -0.89 -0.55 8.43 7.32 2fqcA4 GLY 16 HA2 -0.04 0.10 0.40 -0.51 4.01 3.96 2fqcA4 GLY 16 HA3 -0.00 0.01 -0.04 -0.51 4.01 3.47 2fqcA4 HIS 17 H 0.01 0.19 -0.26 -0.55 8.41 7.80 2fqcA4 HIS 17 HA 0.16 0.10 0.33 -0.75 4.63 4.46 2fqcA4 HIS 17 HB2 0.03 -0.01 0.03 -0.04 3.26 3.26 2fqcA4 HIS 17 HB3 0.02 -0.02 -0.02 -0.04 3.20 3.13 2fqcA4 HIS 17 HD2 0.03 0.22 -0.17 -0.04 6.97 7.00 2fqcA4 HIS 17 HE1 -0.01 -0.04 0.01 -0.04 7.75 7.66 2fqcA4 LYS 18 H 0.15 0.06 -0.59 -0.55 8.42 7.48 2fqcA4 LYS 18 HA 0.13 0.04 0.41 -0.75 4.32 4.13 2fqcA4 LYS 18 HB2 0.11 -0.06 0.04 -0.04 1.87 1.93 2fqcA4 LYS 18 HB3 0.20 0.19 0.10 -0.04 1.79 2.25 2fqcA4 LYS 18 HG2 0.14 -0.00 -0.24 -0.04 1.46 1.31 2fqcA4 LYS 18 HG3 0.08 -0.03 0.01 -0.04 1.46 1.48 2fqcA4 LYS 18 HD2 0.12 -0.01 -0.01 -0.04 1.69 1.75 2fqcA4 LYS 18 HD3 0.36 0.01 -0.04 -0.04 1.68 1.97 2fqcA4 LYS 18 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.92 2fqcA4 LYS 18 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2fqcA4 TYR 19 H 0.22 0.43 -0.23 -0.55 8.29 8.16 2fqcA4 TYR 19 HA -0.39 0.11 0.66 -0.75 4.56 4.19 2fqcA4 TYR 19 HB2 -0.19 0.19 0.09 -0.04 3.06 3.11 2fqcA4 TYR 19 HB3 -0.68 -0.19 -0.10 -0.04 2.98 1.97 2fqcA4 TYR 19 HD2 -0.02 -0.07 -0.21 -0.04 7.15 6.81 2fqcA4 TYR 19 HE2 0.06 -0.03 -0.07 -0.04 6.85 6.77 2fqcA4 PRO 20 HA -0.95 0.15 0.32 -0.51 4.44 3.45 2fqcA4 PRO 20 HB2 -0.17 -0.04 0.05 -0.04 2.28 2.09 2fqcA4 PRO 20 HB3 -0.09 0.04 0.08 -0.04 2.02 2.01 2fqcA4 PRO 20 HG2 -0.16 -0.01 0.10 -0.04 2.03 1.92 2fqcA4 PRO 20 HG3 -0.10 0.11 0.09 -0.04 2.03 2.09 2fqcA4 PRO 20 HD2 -0.68 -0.04 0.22 -0.04 3.68 3.14 2fqcA4 PRO 20 HD3 -0.29 0.55 0.41 -0.04 3.65 4.27 2fqcA4 PHE 21 H -0.79 0.12 -0.13 -0.55 8.34 6.99 2fqcA4 PHE 21 HA -0.05 0.16 0.50 -0.75 4.62 4.48 2fqcA4 PHE 21 HB2 0.02 0.04 0.15 -0.04 3.15 3.32 2fqcA4 PHE 21 HB3 -0.02 0.02 0.09 -0.04 3.06 3.10 2fqcA4 PHE 21 HD2 0.01 0.04 -0.20 -0.04 7.28 7.09 2fqcA4 PHE 21 HE2 0.08 -0.03 -0.07 -0.04 7.38 7.32 2fqcA4 PHE 21 HZ -0.09 0.00 -0.03 -0.04 7.32 7.15 2fqcA4 CYS 22 H -0.29 0.33 -1.00 -0.55 8.50 6.99 2fqcA4 CYS 22 HA 0.10 0.13 0.58 -0.75 4.58 4.64 2fqcA4 CYS 22 HB2 0.14 -0.02 -0.05 -0.04 2.97 3.00 2fqcA4 CYS 22 HB3 0.08 -0.09 0.14 -0.04 2.97 3.07 2fqcA4 HIS 23 H 0.02 0.14 -0.11 -0.55 8.41 7.92 2fqcA4 HIS 23 HA 0.08 0.70 0.43 -0.75 4.63 5.08 2fqcA4 HIS 23 HB2 0.04 -0.08 0.14 -0.04 3.26 3.32 2fqcA4 HIS 23 HB3 0.05 -0.06 0.16 -0.04 3.20 3.31 2fqcA4 HIS 23 HD2 0.01 -0.07 0.08 -0.04 6.97 6.95 2fqcA4 HIS 23 HE1 -0.02 0.06 -0.20 -0.04 7.75 7.55 2fqcA4 CYS 24 H 0.09 0.79 -0.12 -0.55 8.50 8.72 2fqcA4 CYS 24 HA 0.07 0.08 0.36 -0.75 4.58 4.33 2fqcA4 CYS 24 HB2 0.03 -0.01 -0.02 -0.04 2.97 2.93 2fqcA4 CYS 24 HB3 -0.01 0.04 -0.09 -0.04 2.97 2.87 2fqcA4 ARG 25 H -0.01 0.06 0.04 -0.55 8.46 8.00 2fqcA4 ARG 25 HA -0.10 0.15 0.21 -0.75 4.34 3.85 2fqcA4 ARG 25 HB2 -0.06 0.06 0.14 -0.04 1.90 2.00 2fqcA4 ARG 25 HB3 -0.07 0.05 0.10 -0.04 1.80 1.84 2fqcA4 ARG 25 HG2 -0.01 0.04 0.02 -0.04 1.67 1.69 2fqcA4 ARG 25 HG3 -0.01 -0.06 0.09 -0.04 1.67 1.64 2fqcA4 ARG 25 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 2fqcA4 ARG 25 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.19