============================================================================= 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 9.468 8.040 -1.720 -99.200 -91.000 HIS 17 0.900 1.954 -7.454 6.674 -99.200 -91.000 TYR 19 0.840 1.975 -4.025 -3.560 -99.200 -91.000 PHE 21 1.000 5.480 0.157 -4.145 -99.200 -91.000 HIS 23 0.900 6.816 -3.876 5.157 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqcA6 PHE 1 HA 0.01 -0.04 0.21 -0.75 4.62 4.04 2fqcA6 PHE 1 HB2 0.01 -0.04 0.04 -0.04 3.15 3.12 2fqcA6 PHE 1 HB3 0.02 -0.03 0.04 -0.04 3.06 3.04 2fqcA6 PHE 1 HD2 0.02 -0.05 -0.04 -0.04 7.28 7.17 2fqcA6 PHE 1 HE2 0.03 -0.05 0.01 -0.04 7.38 7.33 2fqcA6 PHE 1 HZ -0.00 -0.07 0.01 -0.04 7.32 7.22 2fqcA6 PRO 2 HA -0.17 0.01 0.44 -0.51 4.44 4.22 2fqcA6 PRO 2 HB2 -0.24 0.01 -0.08 -0.04 2.28 1.92 2fqcA6 PRO 2 HB3 -0.15 0.01 0.08 -0.04 2.02 1.92 2fqcA6 PRO 2 HG2 -0.45 0.00 0.08 -0.04 2.03 1.62 2fqcA6 PRO 2 HG3 -0.15 0.01 0.06 -0.04 2.03 1.91 2fqcA6 PRO 2 HD2 -0.26 0.07 0.17 -0.04 3.68 3.63 2fqcA6 PRO 2 HD3 -0.08 0.12 0.13 -0.04 3.65 3.78 2fqcA6 ARG 3 H -0.13 0.09 0.19 -0.55 8.46 8.05 2fqcA6 ARG 3 HA -0.13 0.23 0.74 -0.75 4.34 4.43 2fqcA6 ARG 3 HB2 -0.03 -0.08 0.12 -0.04 1.90 1.88 2fqcA6 ARG 3 HB3 0.02 0.03 0.05 -0.04 1.80 1.86 2fqcA6 ARG 3 HG2 -0.01 0.04 0.07 -0.04 1.67 1.74 2fqcA6 ARG 3 HG3 0.03 -0.05 0.03 -0.04 1.67 1.64 2fqcA6 ARG 3 HD2 0.06 0.08 -0.19 -0.04 3.22 3.13 2fqcA6 ARG 3 HD3 0.13 -0.00 -0.02 -0.04 3.22 3.28 2fqcA6 PRO 4 HA -0.10 0.06 0.41 -0.51 4.44 4.29 2fqcA6 PRO 4 HB2 0.01 -0.15 0.03 -0.04 2.28 2.13 2fqcA6 PRO 4 HB3 -0.18 0.03 0.10 -0.04 2.02 1.93 2fqcA6 PRO 4 HG2 -0.07 0.02 0.05 -0.04 2.03 1.99 2fqcA6 PRO 4 HG3 -0.19 0.09 0.09 -0.04 2.03 1.99 2fqcA6 PRO 4 HD2 0.10 0.20 0.25 -0.04 3.68 4.18 2fqcA6 PRO 4 HD3 -0.08 0.35 0.34 -0.04 3.65 4.22 2fqcA6 ARG 5 H -0.04 0.21 0.20 -0.55 8.46 8.28 2fqcA6 ARG 5 HA -0.01 0.15 0.41 -0.75 4.34 4.15 2fqcA6 ARG 5 HB2 -0.01 0.02 0.11 -0.04 1.90 1.98 2fqcA6 ARG 5 HB3 -0.02 0.08 0.15 -0.04 1.80 1.97 2fqcA6 ARG 5 HG2 -0.03 -0.02 0.12 -0.04 1.67 1.70 2fqcA6 ARG 5 HG3 -0.00 -0.01 -0.13 -0.04 1.67 1.49 2fqcA6 ARG 5 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.17 2fqcA6 ARG 5 HD3 -0.02 0.04 0.03 -0.04 3.22 3.23 2fqcA6 ILE 6 H 0.02 0.07 -0.45 -0.55 8.25 7.33 2fqcA6 ILE 6 HA 0.06 0.07 0.36 -0.75 4.18 3.92 2fqcA6 ILE 6 HB 0.24 0.06 -0.07 -0.04 1.89 2.08 2fqcA6 ILE 6 HG12 0.00 -0.10 0.03 -0.04 1.49 1.38 2fqcA6 ILE 6 HG13 0.04 0.08 -0.00 -0.04 1.21 1.28 2fqcA6 ILE 6 HG23 0.33 -0.00 -0.03 -0.04 0.93 1.19 2fqcA6 ILE 6 HD13 0.05 0.02 -0.02 -0.04 0.88 0.89 2fqcA6 CYS 7 H 0.09 0.49 -0.41 -0.55 8.50 8.12 2fqcA6 CYS 7 HA 0.08 0.02 0.32 -0.75 4.58 4.25 2fqcA6 CYS 7 HB2 0.05 0.13 0.02 -0.04 2.97 3.13 2fqcA6 CYS 7 HB3 0.05 -0.04 0.00 -0.04 2.97 2.94 2fqcA6 ASN 8 H 0.02 0.40 -0.53 -0.55 8.53 7.87 2fqcA6 ASN 8 HA -0.01 0.05 0.38 -0.75 4.76 4.42 2fqcA6 ASN 8 HB2 0.00 0.37 0.21 -0.04 2.88 3.42 2fqcA6 ASN 8 HB3 -0.01 -0.02 -0.03 -0.04 2.79 2.70 2fqcA6 ASN 8 HD21 -0.00 0.07 0.10 -0.04 7.03 7.16 2fqcA6 ASN 8 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2fqcA6 LEU 9 H -0.00 0.28 -0.08 -0.55 8.37 8.02 2fqcA6 LEU 9 HA -0.03 0.06 0.47 -0.75 4.35 4.09 2fqcA6 LEU 9 HB2 -0.03 0.06 0.02 -0.04 1.64 1.65 2fqcA6 LEU 9 HB3 -0.02 -0.00 0.07 -0.04 1.64 1.64 2fqcA6 LEU 9 HG 0.01 0.03 0.16 -0.04 1.64 1.80 2fqcA6 LEU 9 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 2fqcA6 LEU 9 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.82 2fqcA6 ALA 10 H -0.07 0.55 -0.17 -0.55 8.40 8.17 2fqcA6 ALA 10 HA -0.32 -0.01 0.23 -0.75 4.34 3.49 2fqcA6 ALA 10 HB3 -0.19 0.03 -0.03 -0.04 1.41 1.18 2fqcA6 CYS 11 H -0.07 0.65 -0.19 -0.55 8.50 8.34 2fqcA6 CYS 11 HA -0.12 -0.07 0.40 -0.75 4.58 4.03 2fqcA6 CYS 11 HB2 -0.05 0.11 0.10 -0.04 2.97 3.09 2fqcA6 CYS 11 HB3 -0.06 -0.06 0.04 -0.04 2.97 2.85 2fqcA6 ARG 12 H -0.06 0.36 -0.15 -0.55 8.46 8.06 2fqcA6 ARG 12 HA -0.04 0.05 0.44 -0.75 4.34 4.04 2fqcA6 ARG 12 HB2 -0.04 0.05 0.18 -0.04 1.90 2.04 2fqcA6 ARG 12 HB3 -0.03 -0.03 0.07 -0.04 1.80 1.77 2fqcA6 ARG 12 HG2 -0.02 -0.05 0.06 -0.04 1.67 1.62 2fqcA6 ARG 12 HG3 -0.03 0.28 0.21 -0.04 1.67 2.09 2fqcA6 ARG 12 HD2 -0.02 -0.06 -0.03 -0.04 3.22 3.07 2fqcA6 ARG 12 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 2fqcA6 ALA 13 H -0.08 0.68 -0.09 -0.55 8.40 8.37 2fqcA6 ALA 13 HA -0.04 0.13 0.61 -0.75 4.34 4.28 2fqcA6 ALA 13 HB3 -0.07 -0.02 0.08 -0.04 1.41 1.36 2fqcA6 GLY 14 H -0.09 0.20 -0.86 -0.55 8.43 7.14 2fqcA6 GLY 14 HA2 -0.13 0.03 0.33 -0.51 4.01 3.73 2fqcA6 GLY 14 HA3 -0.05 0.07 0.38 -0.51 4.01 3.90 2fqcA6 ILE 15 H -0.16 0.29 -0.37 -0.55 8.25 7.46 2fqcA6 ILE 15 HA -0.06 0.16 0.66 -0.75 4.18 4.18 2fqcA6 ILE 15 HB -0.23 -0.06 0.13 -0.04 1.89 1.68 2fqcA6 ILE 15 HG12 -0.26 0.06 -0.03 -0.04 1.49 1.23 2fqcA6 ILE 15 HG13 -0.66 -0.06 -0.14 -0.04 1.21 0.30 2fqcA6 ILE 15 HG23 -0.06 0.06 -0.08 -0.04 0.93 0.82 2fqcA6 ILE 15 HD13 -0.37 -0.01 -0.09 -0.04 0.88 0.37 2fqcA6 GLY 16 H -0.24 0.17 -0.74 -0.55 8.43 7.08 2fqcA6 GLY 16 HA2 -0.15 0.18 0.45 -0.51 4.01 3.98 2fqcA6 GLY 16 HA3 -0.27 -0.02 0.11 -0.51 4.01 3.33 2fqcA6 HIS 17 H -0.34 0.18 -0.30 -0.55 8.41 7.41 2fqcA6 HIS 17 HA -0.40 0.12 0.35 -0.75 4.63 3.95 2fqcA6 HIS 17 HB2 -0.04 -0.03 0.01 -0.04 3.26 3.17 2fqcA6 HIS 17 HB3 -0.04 -0.03 -0.00 -0.04 3.20 3.08 2fqcA6 HIS 17 HD2 -0.05 0.06 0.09 -0.04 6.97 7.03 2fqcA6 HIS 17 HE1 -0.09 -0.10 0.00 -0.04 7.75 7.52 2fqcA6 LYS 18 H 0.08 0.07 -0.42 -0.55 8.42 7.60 2fqcA6 LYS 18 HA 0.12 0.08 0.47 -0.75 4.32 4.24 2fqcA6 LYS 18 HB2 0.11 -0.03 0.05 -0.04 1.87 1.95 2fqcA6 LYS 18 HB3 0.22 0.09 0.05 -0.04 1.79 2.10 2fqcA6 LYS 18 HG2 0.12 -0.02 -0.10 -0.04 1.46 1.42 2fqcA6 LYS 18 HG3 0.08 -0.01 0.05 -0.04 1.46 1.53 2fqcA6 LYS 18 HD2 0.08 -0.03 -0.01 -0.04 1.69 1.69 2fqcA6 LYS 18 HD3 0.09 0.00 -0.00 -0.04 1.68 1.73 2fqcA6 LYS 18 HE2 0.21 0.03 -0.00 -0.04 2.99 3.18 2fqcA6 LYS 18 HE3 0.42 -0.02 -0.07 -0.04 2.99 3.28 2fqcA6 TYR 19 H 0.19 0.39 -0.27 -0.55 8.29 8.06 2fqcA6 TYR 19 HA -0.33 0.11 0.66 -0.75 4.56 4.25 2fqcA6 TYR 19 HB2 -0.12 0.18 0.07 -0.04 3.06 3.15 2fqcA6 TYR 19 HB3 -0.51 -0.21 -0.09 -0.04 2.98 2.13 2fqcA6 TYR 19 HD2 0.07 -0.08 -0.22 -0.04 7.15 6.88 2fqcA6 TYR 19 HE2 0.09 -0.03 -0.07 -0.04 6.85 6.80 2fqcA6 PRO 20 HA -0.08 0.16 0.32 -0.51 4.44 4.33 2fqcA6 PRO 20 HB2 -0.06 0.02 -0.02 -0.04 2.28 2.19 2fqcA6 PRO 20 HB3 -0.10 0.07 0.09 -0.04 2.02 2.05 2fqcA6 PRO 20 HG2 -0.29 -0.10 0.12 -0.04 2.03 1.72 2fqcA6 PRO 20 HG3 -0.13 0.07 0.10 -0.04 2.03 2.03 2fqcA6 PRO 20 HD2 -0.60 0.00 0.28 -0.04 3.68 3.32 2fqcA6 PRO 20 HD3 -0.17 0.40 0.24 -0.04 3.65 4.08 2fqcA6 PHE 21 H -0.67 0.13 -0.11 -0.55 8.34 7.13 2fqcA6 PHE 21 HA 0.12 0.16 0.48 -0.75 4.62 4.62 2fqcA6 PHE 21 HB2 0.15 0.02 0.12 -0.04 3.15 3.41 2fqcA6 PHE 21 HB3 0.11 0.02 0.08 -0.04 3.06 3.24 2fqcA6 PHE 21 HD2 0.08 0.03 -0.19 -0.04 7.28 7.16 2fqcA6 PHE 21 HE2 0.10 -0.01 -0.06 -0.04 7.38 7.37 2fqcA6 PHE 21 HZ -0.21 0.01 -0.03 -0.04 7.32 7.04 2fqcA6 CYS 22 H -0.03 0.24 -0.97 -0.55 8.50 7.19 2fqcA6 CYS 22 HA 0.18 0.17 0.70 -0.75 4.58 4.87 2fqcA6 CYS 22 HB2 0.25 -0.01 -0.02 -0.04 2.97 3.15 2fqcA6 CYS 22 HB3 0.11 -0.08 0.16 -0.04 2.97 3.12 2fqcA6 HIS 23 H 0.18 0.18 -0.19 -0.55 8.41 8.02 2fqcA6 HIS 23 HA -0.01 0.73 0.54 -0.75 4.63 5.13 2fqcA6 HIS 23 HB2 0.02 0.11 0.18 -0.04 3.26 3.53 2fqcA6 HIS 23 HB3 0.03 -0.11 0.18 -0.04 3.20 3.25 2fqcA6 HIS 23 HD2 0.04 -0.08 0.03 -0.04 6.97 6.91 2fqcA6 HIS 23 HE1 0.06 0.10 0.06 -0.04 7.75 7.93 2fqcA6 CYS 24 H -0.06 0.80 -0.14 -0.55 8.50 8.55 2fqcA6 CYS 24 HA -0.06 0.09 0.38 -0.75 4.58 4.24 2fqcA6 CYS 24 HB2 -0.04 0.03 -0.04 -0.04 2.97 2.88 2fqcA6 CYS 24 HB3 -0.13 -0.05 -0.10 -0.04 2.97 2.65 2fqcA6 ARG 25 H -0.11 0.10 0.03 -0.55 8.46 7.93 2fqcA6 ARG 25 HA -0.20 0.19 0.29 -0.75 4.34 3.86 2fqcA6 ARG 25 HB2 -0.05 0.01 0.06 -0.04 1.90 1.89 2fqcA6 ARG 25 HB3 -0.07 0.00 0.10 -0.04 1.80 1.80 2fqcA6 ARG 25 HG2 -0.02 0.03 0.06 -0.04 1.67 1.70 2fqcA6 ARG 25 HG3 0.01 0.02 0.04 -0.04 1.67 1.70 2fqcA6 ARG 25 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 2fqcA6 ARG 25 HD3 0.00 0.00 0.02 -0.04 3.22 3.21