============================================================================= 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 0.783 -4.697 -5.075 -99.200 -91.000 TYR 19 0.840 13.739 5.931 1.051 -99.200 -91.000 TRP 22 1.040 5.693 -3.880 2.186 -99.200 -91.000 TRP6 22 1.020 5.038 -4.489 0.002 -99.200 -91.000 TYR 23 0.840 3.933 4.428 1.343 -99.200 -91.000 PHE 27 1.000 -4.300 7.498 -4.393 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8yA5 HIS 1 HA 0.32 -0.04 0.10 -0.75 4.63 4.26 1i8yA5 HIS 1 HB2 0.66 -0.17 0.11 -0.04 3.26 3.82 1i8yA5 HIS 1 HB3 0.26 0.01 0.07 -0.04 3.20 3.50 1i8yA5 HIS 1 HD2 0.07 -0.02 -0.04 -0.04 6.97 6.94 1i8yA5 HIS 1 HE1 0.06 -0.06 0.10 -0.04 7.75 7.81 1i8yA5 CYS 2 H 0.27 0.06 0.01 -0.55 8.50 8.29 1i8yA5 CYS 2 HA -0.25 0.01 0.36 -0.75 4.58 3.94 1i8yA5 CYS 2 HB2 -0.09 -0.17 0.03 -0.04 2.97 2.70 1i8yA5 CYS 2 HB3 -0.18 0.04 0.05 -0.04 2.97 2.84 1i8yA5 ASP 3 H -0.20 0.21 0.18 -0.55 8.40 8.05 1i8yA5 ASP 3 HA -0.15 0.02 0.71 -0.75 4.63 4.45 1i8yA5 ASP 3 HB2 -0.33 0.10 -0.15 -0.04 2.71 2.29 1i8yA5 ASP 3 HB3 -0.18 0.14 0.06 -0.04 2.70 2.67 1i8yA5 ALA 4 H -0.07 0.13 0.12 -0.55 8.40 8.04 1i8yA5 ALA 4 HA -0.04 0.03 0.32 -0.75 4.34 3.89 1i8yA5 ALA 4 HB3 -0.04 0.07 0.03 -0.04 1.41 1.43 1i8yA5 ALA 5 H -0.08 -0.37 -0.17 -0.55 8.40 7.23 1i8yA5 ALA 5 HA -0.06 0.20 0.58 -0.75 4.34 4.30 1i8yA5 ALA 5 HB3 -0.10 0.05 -0.13 -0.04 1.41 1.19 1i8yA5 THR 6 H -0.09 -0.31 0.05 -0.55 8.28 7.37 1i8yA5 THR 6 HA -0.09 0.31 0.87 -0.75 4.39 4.73 1i8yA5 THR 6 HB -0.10 -0.16 0.03 -0.04 4.32 4.05 1i8yA5 THR 6 HG23 -0.08 0.02 -0.21 -0.04 1.22 0.91 1i8yA5 ILE 7 H -0.05 -0.15 0.04 -0.55 8.25 7.54 1i8yA5 ILE 7 HA -0.01 -0.03 0.36 -0.75 4.18 3.75 1i8yA5 ILE 7 HB -0.02 0.26 0.03 -0.04 1.89 2.12 1i8yA5 ILE 7 HG12 -0.02 0.04 -0.06 -0.04 1.49 1.42 1i8yA5 ILE 7 HG13 -0.03 -0.29 -0.17 -0.04 1.21 0.68 1i8yA5 ILE 7 HG23 -0.00 0.04 -0.12 -0.04 0.93 0.81 1i8yA5 ILE 7 HD13 -0.03 0.04 -0.26 -0.04 0.88 0.60 1i8yA5 CYS 8 H 0.02 0.00 0.04 -0.55 8.50 8.01 1i8yA5 CYS 8 HA 0.02 0.17 0.47 -0.75 4.58 4.49 1i8yA5 CYS 8 HB2 0.05 -0.05 -0.03 -0.04 2.97 2.90 1i8yA5 CYS 8 HB3 0.05 0.10 -0.15 -0.04 2.97 2.93 1i8yA5 PRO 9 HA 0.02 -0.00 0.32 -0.51 4.44 4.27 1i8yA5 PRO 9 HB2 0.03 0.01 -0.10 -0.04 2.28 2.18 1i8yA5 PRO 9 HB3 0.02 0.05 0.02 -0.04 2.02 2.08 1i8yA5 PRO 9 HG2 0.03 0.06 0.02 -0.04 2.03 2.10 1i8yA5 PRO 9 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 1i8yA5 PRO 9 HD2 0.04 0.03 0.08 -0.04 3.68 3.79 1i8yA5 PRO 9 HD3 0.03 0.16 0.14 -0.04 3.65 3.94 1i8yA5 ASP 10 H 0.02 0.07 0.14 -0.55 8.40 8.09 1i8yA5 ASP 10 HA 0.03 0.01 0.43 -0.75 4.63 4.35 1i8yA5 ASP 10 HB2 0.02 0.01 0.15 -0.04 2.71 2.85 1i8yA5 ASP 10 HB3 0.02 0.00 0.14 -0.04 2.70 2.82 1i8yA5 GLY 11 H 0.05 0.11 0.24 -0.55 8.43 8.28 1i8yA5 GLY 11 HA2 0.06 -0.04 0.33 -0.51 4.01 3.85 1i8yA5 GLY 11 HA3 0.06 0.17 0.77 -0.51 4.01 4.50 1i8yA5 THR 12 H 0.07 0.30 0.06 -0.55 8.28 8.16 1i8yA5 THR 12 HA 0.12 0.33 0.83 -0.75 4.39 4.92 1i8yA5 THR 12 HB 0.02 -0.14 -0.53 -0.04 4.32 3.63 1i8yA5 THR 12 HG23 0.04 -0.06 -0.58 -0.04 1.22 0.59 1i8yA5 THR 13 H 0.07 0.32 0.23 -0.55 8.28 8.36 1i8yA5 THR 13 HA 0.10 0.16 0.98 -0.75 4.39 4.87 1i8yA5 THR 13 HB 0.16 0.02 -0.04 -0.04 4.32 4.42 1i8yA5 THR 13 HG23 0.22 0.01 0.06 -0.04 1.22 1.47 1i8yA5 CYS 14 H 0.13 0.18 0.20 -0.55 8.50 8.46 1i8yA5 CYS 14 HA -0.03 0.47 1.03 -0.75 4.58 5.29 1i8yA5 CYS 14 HB2 0.14 -0.01 -0.24 -0.04 2.97 2.82 1i8yA5 CYS 14 HB3 0.12 -0.05 -0.05 -0.04 2.97 2.95 1i8yA5 SER 15 H -0.21 0.33 0.26 -0.55 8.46 8.29 1i8yA5 SER 15 HA -0.04 0.06 0.69 -0.75 4.49 4.44 1i8yA5 SER 15 HB2 -0.24 0.07 -0.07 -0.04 3.95 3.67 1i8yA5 SER 15 HB3 -0.22 0.04 0.10 -0.04 3.93 3.81 1i8yA5 LEU 16 H -0.52 0.12 0.15 -0.55 8.37 7.58 1i8yA5 LEU 16 HA -1.38 0.14 0.54 -0.75 4.35 2.90 1i8yA5 LEU 16 HB2 -2.11 -0.03 0.09 -0.04 1.64 -0.45 1i8yA5 LEU 16 HB3 -0.56 0.01 0.13 -0.04 1.64 1.17 1i8yA5 LEU 16 HG -0.41 0.13 -0.30 -0.04 1.64 1.02 1i8yA5 LEU 16 HD13 -0.82 -0.02 -0.04 -0.04 0.93 0.01 1i8yA5 LEU 16 HD23 -0.11 0.00 -0.06 -0.04 0.89 0.68 1i8yA5 SER 17 H -0.43 0.35 0.43 -0.55 8.46 8.27 1i8yA5 SER 17 HA -0.13 0.25 0.75 -0.75 4.49 4.61 1i8yA5 SER 17 HB2 0.12 0.17 0.26 -0.04 3.95 4.46 1i8yA5 SER 17 HB3 0.11 -0.28 0.12 -0.04 3.93 3.83 1i8yA5 PRO 18 HA -0.17 0.12 0.34 -0.51 4.44 4.22 1i8yA5 PRO 18 HB2 -0.41 0.05 0.00 -0.04 2.28 1.89 1i8yA5 PRO 18 HB3 -0.20 0.05 0.13 -0.04 2.02 1.95 1i8yA5 PRO 18 HG2 -0.54 0.01 0.06 -0.04 2.03 1.52 1i8yA5 PRO 18 HG3 -0.21 0.07 0.09 -0.04 2.03 1.93 1i8yA5 PRO 18 HD2 -0.08 0.06 0.27 -0.04 3.68 3.89 1i8yA5 PRO 18 HD3 -0.13 0.21 0.21 -0.04 3.65 3.91 1i8yA5 TYR 19 H -0.08 -0.07 -0.63 -0.55 8.29 6.95 1i8yA5 TYR 19 HA -0.03 0.18 0.65 -0.75 4.56 4.61 1i8yA5 TYR 19 HB2 -0.02 -0.08 -0.02 -0.04 3.06 2.90 1i8yA5 TYR 19 HB3 -0.02 0.05 -0.02 -0.04 2.98 2.95 1i8yA5 TYR 19 HD2 -0.02 0.01 -0.01 -0.04 7.15 7.09 1i8yA5 TYR 19 HE2 -0.02 0.01 -0.02 -0.04 6.85 6.78 1i8yA5 GLY 20 H -0.01 0.01 -0.06 -0.55 8.43 7.83 1i8yA5 GLY 20 HA2 -0.09 0.06 0.27 -0.51 4.01 3.74 1i8yA5 GLY 20 HA3 0.03 0.23 0.93 -0.51 4.01 4.69 1i8yA5 VAL 21 H -0.12 0.00 0.27 -0.55 8.24 7.85 1i8yA5 VAL 21 HA 0.09 0.24 0.90 -0.75 4.13 4.61 1i8yA5 VAL 21 HB 0.18 -0.02 -0.06 -0.04 2.12 2.18 1i8yA5 VAL 21 HG13 0.13 0.02 0.02 -0.04 0.97 1.10 1i8yA5 VAL 21 HG23 0.07 0.03 -0.31 -0.04 0.95 0.70 1i8yA5 TRP 22 H 0.32 0.24 0.14 -0.55 7.97 8.12 1i8yA5 TRP 22 HA -0.05 0.20 0.92 -0.75 4.62 4.94 1i8yA5 TRP 22 HB2 0.03 0.04 0.10 -0.04 3.23 3.36 1i8yA5 TRP 22 HB3 0.00 -0.02 -0.07 -0.04 3.23 3.11 1i8yA5 TRP 22 HD1 0.03 0.04 -0.10 -0.04 7.22 7.15 1i8yA5 TRP 22 HE1 0.02 0.06 -0.11 -0.04 10.20 10.13 1i8yA5 TRP 22 HE3 -0.00 -0.01 -0.19 -0.04 7.59 7.35 1i8yA5 TRP 22 HZ2 0.02 0.07 -0.05 -0.04 7.44 7.44 1i8yA5 TRP 22 HZ3 0.13 -0.05 0.00 -0.04 7.13 7.17 1i8yA5 TRP 22 HH2 0.07 0.11 0.01 -0.04 7.19 7.34 1i8yA5 TYR 23 H -0.23 0.27 0.19 -0.55 8.29 7.98 1i8yA5 TYR 23 HA 0.10 0.14 0.72 -0.75 4.56 4.76 1i8yA5 TYR 23 HB2 0.02 0.05 -0.02 -0.04 3.06 3.07 1i8yA5 TYR 23 HB3 0.04 0.06 -0.18 -0.04 2.98 2.86 1i8yA5 TYR 23 HD2 -0.02 -0.03 -0.33 -0.04 7.15 6.73 1i8yA5 TYR 23 HE2 -0.05 -0.04 -0.02 -0.04 6.85 6.71 1i8yA5 CYS 24 H 0.15 0.21 0.13 -0.55 8.50 8.43 1i8yA5 CYS 24 HA 0.01 0.53 1.00 -0.75 4.58 5.37 1i8yA5 CYS 24 HB2 0.04 0.05 -0.26 -0.04 2.97 2.76 1i8yA5 CYS 24 HB3 0.05 -0.05 -0.51 -0.04 2.97 2.42 1i8yA5 SER 25 H -0.08 0.36 0.27 -0.55 8.46 8.46 1i8yA5 SER 25 HA -0.05 0.27 1.00 -0.75 4.49 4.95 1i8yA5 SER 25 HB2 -0.31 0.02 0.14 -0.04 3.95 3.77 1i8yA5 SER 25 HB3 -0.34 -0.12 0.05 -0.04 3.93 3.48 1i8yA5 PRO 26 HA 0.09 0.34 0.50 -0.51 4.44 4.86 1i8yA5 PRO 26 HB2 0.06 0.07 0.10 -0.04 2.28 2.46 1i8yA5 PRO 26 HB3 0.04 0.01 -0.02 -0.04 2.02 2.00 1i8yA5 PRO 26 HG2 0.02 0.14 0.00 -0.04 2.03 2.14 1i8yA5 PRO 26 HG3 0.01 0.00 0.04 -0.04 2.03 2.05 1i8yA5 PRO 26 HD2 -0.05 0.04 0.21 -0.04 3.68 3.84 1i8yA5 PRO 26 HD3 -0.01 0.18 0.19 -0.04 3.65 3.97 1i8yA5 PHE 27 H -0.22 -0.09 -0.46 -0.55 8.34 7.01 1i8yA5 PHE 27 HA 0.03 -0.03 0.26 -0.75 4.62 4.12 1i8yA5 PHE 27 HB2 0.02 0.32 -0.14 -0.04 3.15 3.32 1i8yA5 PHE 27 HB3 0.02 -0.20 0.15 -0.04 3.06 2.98 1i8yA5 PHE 27 HD2 0.02 0.05 -0.07 -0.04 7.28 7.25 1i8yA5 PHE 27 HE2 0.02 -0.02 0.01 -0.04 7.38 7.35 1i8yA5 PHE 27 HZ 0.02 -0.01 0.01 -0.04 7.32 7.29 1i8yA5 SER 28 H 0.24 0.06 0.06 -0.55 8.46 8.27 1i8yA5 SER 28 HA 0.08 0.26 0.55 -0.75 4.49 4.63 1i8yA5 SER 28 HB2 0.07 -0.04 -0.03 -0.04 3.95 3.90 1i8yA5 SER 28 HB3 0.05 0.01 0.05 -0.04 3.93 3.99