============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 10 1.000 -3.752 -8.828 -5.459 -99.200 -91.000 PHE 12 1.000 7.153 -5.342 -0.327 -99.200 -91.000 TYR 15 0.840 7.433 2.700 -1.956 -99.200 -91.000 TYR 23 0.840 -2.033 -8.852 2.932 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fqaA9 SER 1 HA 0.05 -0.04 0.14 -0.75 4.49 3.89 2fqaA9 SER 1 HB2 0.02 -0.01 0.11 -0.04 3.95 4.04 2fqaA9 SER 1 HB3 0.03 -0.01 0.11 -0.04 3.93 4.01 2fqaA9 ALA 2 H 0.02 0.29 0.12 -0.55 8.40 8.28 2fqaA9 ALA 2 HA 0.01 0.05 0.48 -0.75 4.34 4.13 2fqaA9 ALA 2 HB3 0.01 0.04 -0.08 -0.04 1.41 1.33 2fqaA9 ILE 3 H 0.01 0.18 0.03 -0.55 8.25 7.91 2fqaA9 ILE 3 HA -0.00 0.13 0.37 -0.75 4.18 3.93 2fqaA9 ILE 3 HB 0.00 -0.04 0.12 -0.04 1.89 1.93 2fqaA9 ILE 3 HG12 0.01 0.14 -0.07 -0.04 1.49 1.53 2fqaA9 ILE 3 HG13 0.01 -0.12 0.04 -0.04 1.21 1.10 2fqaA9 ILE 3 HG23 0.00 0.02 -0.09 -0.04 0.93 0.81 2fqaA9 ILE 3 HD13 0.01 0.00 -0.01 -0.04 0.88 0.84 2fqaA9 SER 4 H -0.02 0.56 -0.74 -0.55 8.46 7.73 2fqaA9 SER 4 HA -0.01 0.05 0.54 -0.75 4.49 4.32 2fqaA9 SER 4 HB2 -0.01 -0.04 -0.05 -0.04 3.95 3.81 2fqaA9 SER 4 HB3 -0.02 0.03 0.09 -0.04 3.93 4.00 2fqaA9 CYS 5 H -0.01 0.18 0.02 -0.55 8.50 8.14 2fqaA9 CYS 5 HA -0.02 0.17 0.68 -0.75 4.58 4.66 2fqaA9 CYS 5 HB2 -0.01 0.11 0.02 -0.04 2.97 3.05 2fqaA9 CYS 5 HB3 -0.01 -0.10 0.06 -0.04 2.97 2.87 2fqaA9 GLY 6 H -0.01 0.17 0.09 -0.55 8.43 8.13 2fqaA9 GLY 6 HA2 -0.00 0.09 0.39 -0.51 4.01 3.98 2fqaA9 GLY 6 HA3 -0.00 0.05 0.45 -0.51 4.01 4.00 2fqaA9 GLU 7 H -0.00 0.07 -0.07 -0.55 8.60 8.05 2fqaA9 GLU 7 HA 0.01 0.17 0.67 -0.75 4.29 4.39 2fqaA9 GLU 7 HB2 0.02 -0.07 0.11 -0.04 2.09 2.11 2fqaA9 GLU 7 HB3 0.01 0.16 -0.16 -0.04 1.99 1.95 2fqaA9 GLU 7 HG2 -0.00 -0.09 -0.44 -0.04 2.34 1.77 2fqaA9 GLU 7 HG3 0.01 -0.05 -0.33 -0.04 2.34 1.92 2fqaA9 THR 8 H 0.05 0.15 0.16 -0.55 8.28 8.09 2fqaA9 THR 8 HA 0.02 0.15 0.81 -0.75 4.39 4.61 2fqaA9 THR 8 HB 0.34 0.04 0.07 -0.04 4.32 4.73 2fqaA9 THR 8 HG23 0.09 0.01 0.03 -0.04 1.22 1.31 2fqaA9 CYS 9 H -0.03 0.54 -0.53 -0.55 8.50 7.94 2fqaA9 CYS 9 HA 0.13 0.15 0.58 -0.75 4.58 4.68 2fqaA9 CYS 9 HB2 0.03 0.16 -0.41 -0.04 2.97 2.70 2fqaA9 CYS 9 HB3 0.02 0.01 -0.29 -0.04 2.97 2.67 2fqaA9 PHE 10 H 0.43 0.23 -0.06 -0.55 8.34 8.39 2fqaA9 PHE 10 HA 0.06 0.11 0.64 -0.75 4.62 4.67 2fqaA9 PHE 10 HB2 -0.04 0.01 0.14 -0.04 3.15 3.22 2fqaA9 PHE 10 HB3 -0.03 0.06 0.21 -0.04 3.06 3.25 2fqaA9 PHE 10 HD2 0.00 -0.05 -0.03 -0.04 7.28 7.17 2fqaA9 PHE 10 HE2 0.01 0.01 0.00 -0.04 7.38 7.36 2fqaA9 PHE 10 HZ 0.01 0.02 0.01 -0.04 7.32 7.32 2fqaA9 LYS 11 H 0.03 0.25 -0.78 -0.55 8.42 7.37 2fqaA9 LYS 11 HA -0.24 0.14 0.37 -0.75 4.32 3.84 2fqaA9 LYS 11 HB2 -0.19 0.13 -0.44 -0.04 1.87 1.33 2fqaA9 LYS 11 HB3 -0.37 -0.37 0.04 -0.04 1.79 1.05 2fqaA9 LYS 11 HG2 -1.82 0.02 -0.01 -0.04 1.46 -0.39 2fqaA9 LYS 11 HG3 -0.48 0.08 0.11 -0.04 1.46 1.13 2fqaA9 LYS 11 HD2 -0.24 0.02 -0.02 -0.04 1.69 1.40 2fqaA9 LYS 11 HD3 -0.47 -0.03 -0.04 -0.04 1.68 1.10 2fqaA9 LYS 11 HE2 -0.10 -0.00 -0.01 -0.04 2.99 2.83 2fqaA9 LYS 11 HE3 -0.35 0.01 -0.01 -0.04 2.99 2.59 2fqaA9 PHE 12 H -0.38 0.17 -0.07 -0.55 8.34 7.50 2fqaA9 PHE 12 HA 0.08 0.16 0.59 -0.75 4.62 4.70 2fqaA9 PHE 12 HB2 0.13 0.02 0.14 -0.04 3.15 3.40 2fqaA9 PHE 12 HB3 0.08 0.14 0.01 -0.04 3.06 3.24 2fqaA9 PHE 12 HD2 0.08 0.04 -0.07 -0.04 7.28 7.29 2fqaA9 PHE 12 HE2 0.03 0.02 -0.03 -0.04 7.38 7.36 2fqaA9 PHE 12 HZ 0.02 0.01 -0.02 -0.04 7.32 7.30 2fqaA9 LYS 13 H 0.08 0.06 -0.06 -0.55 8.42 7.94 2fqaA9 LYS 13 HA 0.09 0.22 0.68 -0.75 4.32 4.56 2fqaA9 LYS 13 HB2 0.02 -0.03 0.01 -0.04 1.87 1.83 2fqaA9 LYS 13 HB3 -0.00 -0.04 0.04 -0.04 1.79 1.74 2fqaA9 LYS 13 HG2 -0.04 0.03 0.03 -0.04 1.46 1.45 2fqaA9 LYS 13 HG3 -0.01 0.02 -0.03 -0.04 1.46 1.40 2fqaA9 LYS 13 HD2 -0.05 -0.03 -0.19 -0.04 1.69 1.39 2fqaA9 LYS 13 HD3 -0.15 -0.01 -0.53 -0.04 1.68 0.94 2fqaA9 LYS 13 HE2 -0.06 0.11 -0.05 -0.04 2.99 2.94 2fqaA9 LYS 13 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2fqaA9 CYS 14 H -0.00 -0.01 -0.08 -0.55 8.50 7.85 2fqaA9 CYS 14 HA -0.22 0.23 0.62 -0.75 4.58 4.46 2fqaA9 CYS 14 HB2 -0.01 -0.11 -0.11 -0.04 2.97 2.70 2fqaA9 CYS 14 HB3 -0.04 0.07 -0.17 -0.04 2.97 2.79 2fqaA9 TYR 15 H -0.69 0.46 -0.01 -0.55 8.29 7.50 2fqaA9 TYR 15 HA 0.04 0.14 0.73 -0.75 4.56 4.72 2fqaA9 TYR 15 HB2 0.01 -0.01 0.08 -0.04 3.06 3.10 2fqaA9 TYR 15 HB3 0.04 -0.01 -0.09 -0.04 2.98 2.89 2fqaA9 TYR 15 HD2 0.05 0.08 -0.22 -0.04 7.15 7.02 2fqaA9 TYR 15 HE2 0.05 -0.02 0.03 -0.04 6.85 6.87 2fqaA9 THR 16 H -0.09 -0.05 -0.15 -0.55 8.28 7.45 2fqaA9 THR 16 HA 0.15 0.09 0.44 -0.75 4.39 4.31 2fqaA9 THR 16 HB -0.01 -0.04 -0.06 -0.04 4.32 4.17 2fqaA9 THR 16 HG23 0.04 0.01 -0.34 -0.04 1.22 0.88 2fqaA9 PRO 17 HA 0.04 0.01 0.37 -0.51 4.44 4.34 2fqaA9 PRO 17 HB2 0.02 0.01 0.01 -0.04 2.28 2.28 2fqaA9 PRO 17 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2fqaA9 PRO 17 HG2 0.03 0.02 0.07 -0.04 2.03 2.11 2fqaA9 PRO 17 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2fqaA9 PRO 17 HD2 0.06 0.05 0.15 -0.04 3.68 3.90 2fqaA9 PRO 17 HD3 0.09 0.23 0.25 -0.04 3.65 4.18 2fqaA9 ARG 18 H 0.02 0.12 0.15 -0.55 8.46 8.20 2fqaA9 ARG 18 HA 0.01 -0.01 0.30 -0.75 4.34 3.88 2fqaA9 ARG 18 HB2 0.01 -0.08 -0.12 -0.04 1.90 1.67 2fqaA9 ARG 18 HB3 0.01 0.29 0.23 -0.04 1.80 2.30 2fqaA9 ARG 18 HG2 0.00 -0.03 0.05 -0.04 1.67 1.66 2fqaA9 ARG 18 HG3 0.00 0.02 0.17 -0.04 1.67 1.83 2fqaA9 ARG 18 HD2 0.01 -0.03 0.06 -0.04 3.22 3.21 2fqaA9 ARG 18 HD3 0.00 -0.02 0.05 -0.04 3.22 3.22 2fqaA9 CYS 19 H 0.02 0.26 -0.22 -0.55 8.50 8.01 2fqaA9 CYS 19 HA 0.00 0.02 0.63 -0.75 4.58 4.48 2fqaA9 CYS 19 HB2 -0.00 0.10 -0.27 -0.04 2.97 2.76 2fqaA9 CYS 19 HB3 -0.00 0.17 -0.21 -0.04 2.97 2.89 2fqaA9 SER 20 H 0.01 -0.08 0.16 -0.55 8.46 8.00 2fqaA9 SER 20 HA 0.04 0.41 0.96 -0.75 4.49 5.14 2fqaA9 SER 20 HB2 0.02 0.00 -0.11 -0.04 3.95 3.82 2fqaA9 SER 20 HB3 0.03 0.10 -0.01 -0.04 3.93 4.01 2fqaA9 CYS 21 H 0.06 0.39 0.10 -0.55 8.50 8.51 2fqaA9 CYS 21 HA 0.02 0.08 0.60 -0.75 4.58 4.52 2fqaA9 CYS 21 HB2 0.04 -0.36 0.03 -0.04 2.97 2.64 2fqaA9 CYS 21 HB3 0.12 0.12 0.05 -0.04 2.97 3.22 2fqaA9 SER 22 H -0.01 0.55 0.26 -0.55 8.46 8.71 2fqaA9 SER 22 HA -0.00 0.11 0.77 -0.75 4.49 4.61 2fqaA9 SER 22 HB2 -0.07 0.08 0.26 -0.04 3.95 4.18 2fqaA9 SER 22 HB3 -0.11 0.03 0.10 -0.04 3.93 3.91 2fqaA9 TYR 23 H 0.15 0.32 0.09 -0.55 8.29 8.30 2fqaA9 TYR 23 HA -0.16 0.18 0.50 -0.75 4.56 4.32 2fqaA9 TYR 23 HB2 -0.12 -0.08 0.12 -0.04 3.06 2.94 2fqaA9 TYR 23 HB3 -0.05 0.13 0.19 -0.04 2.98 3.21 2fqaA9 TYR 23 HD2 -0.05 0.03 -0.06 -0.04 7.15 7.03 2fqaA9 TYR 23 HE2 -0.01 -0.01 -0.01 -0.04 6.85 6.78 2fqaA9 PRO 24 HA -0.29 0.23 0.21 -0.51 4.44 4.08 2fqaA9 PRO 24 HB2 -1.66 -0.06 0.13 -0.04 2.28 0.65 2fqaA9 PRO 24 HB3 -1.11 0.02 0.05 -0.04 2.02 0.94 2fqaA9 PRO 24 HG2 -0.34 0.01 0.03 -0.04 2.03 1.68 2fqaA9 PRO 24 HG3 -0.32 0.03 0.04 -0.04 2.03 1.74 2fqaA9 PRO 24 HD2 -0.21 0.09 0.12 -0.04 3.68 3.64 2fqaA9 PRO 24 HD3 -0.22 0.14 0.39 -0.04 3.65 3.93 2fqaA9 VAL 25 H -0.12 0.92 0.04 -0.55 8.24 8.53 2fqaA9 VAL 25 HA -0.06 -0.01 0.93 -0.75 4.13 4.24 2fqaA9 VAL 25 HB -0.07 0.03 -0.06 -0.04 2.12 1.98 2fqaA9 VAL 25 HG13 -0.03 0.03 -0.07 -0.04 0.97 0.86 2fqaA9 VAL 25 HG23 -0.10 0.02 -0.39 -0.04 0.95 0.43 2fqaA9 CYS 26 H -0.02 0.71 0.29 -0.55 8.50 8.94 2fqaA9 CYS 26 HA -0.01 0.18 0.83 -0.75 4.58 4.83 2fqaA9 CYS 26 HB2 -0.01 -0.03 0.16 -0.04 2.97 3.04 2fqaA9 CYS 26 HB3 -0.01 -0.02 -0.05 -0.04 2.97 2.84 2fqaA9 LYS 27 H -0.01 0.55 0.30 -0.55 8.42 8.71 2fqaA9 LYS 27 HA -0.01 0.15 0.57 -0.75 4.32 4.28 2fqaA9 LYS 27 HB2 -0.02 0.05 -0.08 -0.04 1.87 1.78 2fqaA9 LYS 27 HB3 -0.02 0.01 0.07 -0.04 1.79 1.81 2fqaA9 LYS 27 HG2 -0.02 0.10 -0.30 -0.04 1.46 1.20 2fqaA9 LYS 27 HG3 -0.02 -0.01 -0.06 -0.04 1.46 1.32 2fqaA9 LYS 27 HD2 -0.01 0.00 0.19 -0.04 1.69 1.83 2fqaA9 LYS 27 HD3 -0.01 -0.01 0.04 -0.04 1.68 1.65 2fqaA9 LYS 27 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 2fqaA9 LYS 27 HE3 -0.01 -0.01 0.03 -0.04 2.99 2.95