============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 1 0.900 -1.117 -5.867 5.029 -99.200 -91.000 TYR 19 0.840 -13.979 4.913 -0.589 -99.200 -91.000 TRP 22 1.040 -5.580 -4.123 -2.709 -99.200 -91.000 TRP6 22 1.020 -4.894 -4.864 -0.577 -99.200 -91.000 TYR 23 0.840 -4.504 4.166 -0.601 -99.200 -91.000 PHE 27 1.000 2.917 6.811 4.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8yA3 HIS 1 HA 0.09 -0.08 0.16 -0.75 4.63 4.06 1i8yA3 HIS 1 HB2 0.06 -0.00 0.05 -0.04 3.26 3.33 1i8yA3 HIS 1 HB3 0.03 0.05 -0.08 -0.04 3.20 3.16 1i8yA3 HIS 1 HD2 0.05 0.01 0.02 -0.04 6.97 7.00 1i8yA3 HIS 1 HE1 0.11 0.19 0.15 -0.04 7.75 8.16 1i8yA3 CYS 2 H 0.36 0.15 0.08 -0.55 8.50 8.54 1i8yA3 CYS 2 HA -0.03 0.11 0.97 -0.75 4.58 4.88 1i8yA3 CYS 2 HB2 -0.01 -0.41 0.29 -0.04 2.97 2.79 1i8yA3 CYS 2 HB3 -0.03 0.16 -0.03 -0.04 2.97 3.03 1i8yA3 ASP 3 H -0.02 -0.10 0.30 -0.55 8.40 8.03 1i8yA3 ASP 3 HA -0.02 0.08 0.38 -0.75 4.63 4.31 1i8yA3 ASP 3 HB2 -0.08 -0.08 -0.32 -0.04 2.71 2.19 1i8yA3 ASP 3 HB3 -0.09 0.11 0.30 -0.04 2.70 2.98 1i8yA3 ALA 4 H -0.04 -0.49 -0.14 -0.55 8.40 7.19 1i8yA3 ALA 4 HA -0.03 0.16 0.47 -0.75 4.34 4.18 1i8yA3 ALA 4 HB3 -0.04 0.06 -0.17 -0.04 1.41 1.22 1i8yA3 ALA 5 H -0.03 -0.51 0.11 -0.55 8.40 7.43 1i8yA3 ALA 5 HA -0.02 0.21 0.62 -0.75 4.34 4.40 1i8yA3 ALA 5 HB3 -0.02 0.04 -0.07 -0.04 1.41 1.32 1i8yA3 THR 6 H -0.04 -0.18 0.22 -0.55 8.28 7.73 1i8yA3 THR 6 HA -0.04 0.27 0.80 -0.75 4.39 4.66 1i8yA3 THR 6 HB -0.06 -0.26 0.19 -0.04 4.32 4.15 1i8yA3 THR 6 HG23 -0.08 0.03 -0.12 -0.04 1.22 1.01 1i8yA3 ILE 7 H -0.03 -0.30 0.23 -0.55 8.25 7.60 1i8yA3 ILE 7 HA -0.00 -0.17 0.52 -0.75 4.18 3.78 1i8yA3 ILE 7 HB -0.01 0.32 0.02 -0.04 1.89 2.18 1i8yA3 ILE 7 HG12 -0.01 0.07 -0.05 -0.04 1.49 1.45 1i8yA3 ILE 7 HG13 -0.02 -0.46 -0.24 -0.04 1.21 0.45 1i8yA3 ILE 7 HG23 0.00 0.09 -0.09 -0.04 0.93 0.89 1i8yA3 ILE 7 HD13 -0.01 0.05 -0.27 -0.04 0.88 0.61 1i8yA3 CYS 8 H 0.02 0.05 0.14 -0.55 8.50 8.16 1i8yA3 CYS 8 HA 0.01 0.09 0.43 -0.75 4.58 4.37 1i8yA3 CYS 8 HB2 0.05 -0.02 -0.15 -0.04 2.97 2.80 1i8yA3 CYS 8 HB3 0.04 0.12 -0.21 -0.04 2.97 2.88 1i8yA3 PRO 9 HA 0.01 0.00 0.37 -0.51 4.44 4.31 1i8yA3 PRO 9 HB2 0.02 -0.01 0.00 -0.04 2.28 2.25 1i8yA3 PRO 9 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 1i8yA3 PRO 9 HG2 0.02 0.01 0.06 -0.04 2.03 2.08 1i8yA3 PRO 9 HG3 0.01 0.07 0.09 -0.04 2.03 2.16 1i8yA3 PRO 9 HD2 0.03 0.03 0.13 -0.04 3.68 3.83 1i8yA3 PRO 9 HD3 0.01 0.16 0.19 -0.04 3.65 3.97 1i8yA3 ASP 10 H 0.01 0.05 0.16 -0.55 8.40 8.07 1i8yA3 ASP 10 HA 0.02 0.00 0.33 -0.75 4.63 4.23 1i8yA3 ASP 10 HB2 0.02 0.21 -0.05 -0.04 2.71 2.85 1i8yA3 ASP 10 HB3 0.02 -0.10 0.13 -0.04 2.70 2.71 1i8yA3 GLY 11 H 0.03 0.08 0.08 -0.55 8.43 8.08 1i8yA3 GLY 11 HA2 0.04 0.12 0.50 -0.51 4.01 4.16 1i8yA3 GLY 11 HA3 0.04 -0.01 0.41 -0.51 4.01 3.94 1i8yA3 THR 12 H 0.05 0.73 -0.06 -0.55 8.28 8.44 1i8yA3 THR 12 HA 0.11 0.28 0.84 -0.75 4.39 4.88 1i8yA3 THR 12 HB 0.03 -0.18 -0.22 -0.04 4.32 3.91 1i8yA3 THR 12 HG23 0.03 -0.06 -0.72 -0.04 1.22 0.43 1i8yA3 THR 13 H 0.14 0.23 0.23 -0.55 8.28 8.34 1i8yA3 THR 13 HA 0.08 0.12 0.98 -0.75 4.39 4.81 1i8yA3 THR 13 HB 0.15 0.04 -0.01 -0.04 4.32 4.46 1i8yA3 THR 13 HG23 0.27 -0.01 -0.03 -0.04 1.22 1.41 1i8yA3 CYS 14 H 0.11 0.11 0.18 -0.55 8.50 8.35 1i8yA3 CYS 14 HA 0.05 0.46 1.00 -0.75 4.58 5.33 1i8yA3 CYS 14 HB2 0.26 0.03 -0.06 -0.04 2.97 3.15 1i8yA3 CYS 14 HB3 0.11 -0.04 -0.12 -0.04 2.97 2.88 1i8yA3 SER 15 H -0.11 0.33 0.30 -0.55 8.46 8.44 1i8yA3 SER 15 HA 0.04 0.12 0.72 -0.75 4.49 4.61 1i8yA3 SER 15 HB2 -0.10 -0.01 -0.18 -0.04 3.95 3.62 1i8yA3 SER 15 HB3 -0.22 0.01 -0.12 -0.04 3.93 3.56 1i8yA3 LEU 16 H -0.47 0.17 0.13 -0.55 8.37 7.65 1i8yA3 LEU 16 HA -1.20 0.34 0.90 -0.75 4.35 3.64 1i8yA3 LEU 16 HB2 -2.31 -0.02 0.04 -0.04 1.64 -0.69 1i8yA3 LEU 16 HB3 -0.63 -0.01 0.19 -0.04 1.64 1.14 1i8yA3 LEU 16 HG -0.46 0.11 -0.16 -0.04 1.64 1.09 1i8yA3 LEU 16 HD13 -1.20 -0.04 -0.12 -0.04 0.93 -0.47 1i8yA3 LEU 16 HD23 -0.17 -0.00 -0.03 -0.04 0.89 0.65 1i8yA3 SER 17 H -0.33 0.52 0.34 -0.55 8.46 8.45 1i8yA3 SER 17 HA -0.10 0.16 0.48 -0.75 4.49 4.27 1i8yA3 SER 17 HB2 0.23 0.11 0.16 -0.04 3.95 4.40 1i8yA3 SER 17 HB3 0.15 -0.22 0.03 -0.04 3.93 3.86 1i8yA3 PRO 18 HA -0.20 0.13 0.40 -0.51 4.44 4.27 1i8yA3 PRO 18 HB2 -0.43 0.05 0.03 -0.04 2.28 1.89 1i8yA3 PRO 18 HB3 -0.23 0.05 0.14 -0.04 2.02 1.95 1i8yA3 PRO 18 HG2 -0.87 0.03 0.04 -0.04 2.03 1.18 1i8yA3 PRO 18 HG3 -0.27 0.06 0.08 -0.04 2.03 1.86 1i8yA3 PRO 18 HD2 -0.11 0.06 0.23 -0.04 3.68 3.83 1i8yA3 PRO 18 HD3 -0.14 0.19 0.21 -0.04 3.65 3.86 1i8yA3 TYR 19 H -0.14 -0.01 -0.67 -0.55 8.29 6.91 1i8yA3 TYR 19 HA -0.03 0.20 0.63 -0.75 4.56 4.60 1i8yA3 TYR 19 HB2 -0.02 -0.04 -0.08 -0.04 3.06 2.88 1i8yA3 TYR 19 HB3 -0.02 0.05 0.08 -0.04 2.98 3.04 1i8yA3 TYR 19 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.07 1i8yA3 TYR 19 HE2 -0.02 0.01 -0.03 -0.04 6.85 6.78 1i8yA3 GLY 20 H -0.09 0.43 -0.38 -0.55 8.43 7.84 1i8yA3 GLY 20 HA2 -0.14 0.05 0.26 -0.51 4.01 3.66 1i8yA3 GLY 20 HA3 -0.01 0.08 0.42 -0.51 4.01 3.98 1i8yA3 VAL 21 H -0.17 0.10 0.05 -0.55 8.24 7.68 1i8yA3 VAL 21 HA 0.05 0.23 0.86 -0.75 4.13 4.51 1i8yA3 VAL 21 HB 0.08 0.11 -0.26 -0.04 2.12 2.01 1i8yA3 VAL 21 HG13 0.19 -0.05 -0.07 -0.04 0.97 1.00 1i8yA3 VAL 21 HG23 0.15 -0.04 -0.01 -0.04 0.95 1.00 1i8yA3 TRP 22 H 0.28 0.23 0.14 -0.55 7.97 8.06 1i8yA3 TRP 22 HA -0.07 0.33 1.04 -0.75 4.62 5.16 1i8yA3 TRP 22 HB2 0.02 0.01 0.11 -0.04 3.23 3.32 1i8yA3 TRP 22 HB3 -0.01 -0.02 -0.05 -0.04 3.23 3.10 1i8yA3 TRP 22 HD1 0.02 0.02 -0.10 -0.04 7.22 7.12 1i8yA3 TRP 22 HE1 -0.00 0.04 -0.13 -0.04 10.20 10.07 1i8yA3 TRP 22 HE3 -0.05 -0.06 -0.26 -0.04 7.59 7.18 1i8yA3 TRP 22 HZ2 -0.04 0.03 -0.06 -0.04 7.44 7.33 1i8yA3 TRP 22 HZ3 -0.08 -0.02 -0.16 -0.04 7.13 6.84 1i8yA3 TRP 22 HH2 -0.11 0.06 -0.03 -0.04 7.19 7.07 1i8yA3 TYR 23 H -0.23 0.33 0.29 -0.55 8.29 8.12 1i8yA3 TYR 23 HA 0.10 0.16 0.81 -0.75 4.56 4.87 1i8yA3 TYR 23 HB2 0.02 0.05 0.03 -0.04 3.06 3.12 1i8yA3 TYR 23 HB3 0.04 0.04 -0.15 -0.04 2.98 2.87 1i8yA3 TYR 23 HD2 -0.01 -0.01 -0.31 -0.04 7.15 6.78 1i8yA3 TYR 23 HE2 -0.02 -0.04 -0.05 -0.04 6.85 6.71 1i8yA3 CYS 24 H 0.16 0.19 0.17 -0.55 8.50 8.47 1i8yA3 CYS 24 HA 0.05 0.55 1.11 -0.75 4.58 5.53 1i8yA3 CYS 24 HB2 0.05 0.04 -0.19 -0.04 2.97 2.83 1i8yA3 CYS 24 HB3 0.06 0.01 -0.32 -0.04 2.97 2.67 1i8yA3 SER 25 H -0.05 0.29 0.26 -0.55 8.46 8.41 1i8yA3 SER 25 HA -0.10 0.24 0.99 -0.75 4.49 4.87 1i8yA3 SER 25 HB2 -0.34 0.03 0.04 -0.04 3.95 3.64 1i8yA3 SER 25 HB3 -0.91 -0.08 0.01 -0.04 3.93 2.91 1i8yA3 PRO 26 HA 0.04 0.26 0.38 -0.51 4.44 4.62 1i8yA3 PRO 26 HB2 0.02 -0.11 -0.06 -0.04 2.28 2.09 1i8yA3 PRO 26 HB3 0.02 0.07 0.04 -0.04 2.02 2.11 1i8yA3 PRO 26 HG2 -0.01 0.02 0.06 -0.04 2.03 2.06 1i8yA3 PRO 26 HG3 -0.01 0.10 0.01 -0.04 2.03 2.09 1i8yA3 PRO 26 HD2 -0.09 0.00 0.21 -0.04 3.68 3.77 1i8yA3 PRO 26 HD3 -0.06 0.25 0.25 -0.04 3.65 4.05 1i8yA3 PHE 27 H -0.21 0.03 -0.26 -0.55 8.34 7.34 1i8yA3 PHE 27 HA 0.03 -0.02 0.25 -0.75 4.62 4.12 1i8yA3 PHE 27 HB2 0.02 0.25 -0.23 -0.04 3.15 3.16 1i8yA3 PHE 27 HB3 0.02 -0.01 0.23 -0.04 3.06 3.26 1i8yA3 PHE 27 HD2 0.03 0.06 -0.03 -0.04 7.28 7.30 1i8yA3 PHE 27 HE2 0.04 -0.03 0.01 -0.04 7.38 7.36 1i8yA3 PHE 27 HZ 0.05 -0.01 -0.01 -0.04 7.32 7.31 1i8yA3 SER 28 H 0.05 -0.04 -0.24 -0.55 8.46 7.69 1i8yA3 SER 28 HA 0.07 0.18 0.40 -0.75 4.49 4.39 1i8yA3 SER 28 HB2 0.06 0.13 -0.05 -0.04 3.95 4.06 1i8yA3 SER 28 HB3 0.06 0.01 -0.26 -0.04 3.93 3.70