============================================================================= 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 0.778 5.559 -3.214 -99.200 -91.000 TYR 19 0.840 12.983 -5.269 -0.812 -99.200 -91.000 TRP 22 1.040 5.899 4.060 -1.060 -99.200 -91.000 TRP6 22 1.020 5.002 4.456 1.086 -99.200 -91.000 TYR 23 0.840 3.910 -4.190 -1.652 -99.200 -91.000 PHE 27 1.000 -1.354 -10.051 1.632 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8yA7 HIS 1 HA -0.61 0.00 0.12 -0.75 4.63 3.39 1i8yA7 HIS 1 HB2 -0.81 0.03 -0.01 -0.04 3.26 2.43 1i8yA7 HIS 1 HB3 -1.24 -0.08 -0.03 -0.04 3.20 1.81 1i8yA7 HIS 1 HD2 -0.11 0.03 -0.05 -0.04 6.97 6.80 1i8yA7 HIS 1 HE1 -0.03 -0.01 -0.18 -0.04 7.75 7.49 1i8yA7 CYS 2 H -0.54 0.16 -0.04 -0.55 8.50 7.53 1i8yA7 CYS 2 HA -0.06 -0.06 0.31 -0.75 4.58 4.02 1i8yA7 CYS 2 HB2 0.01 0.04 0.13 -0.04 2.97 3.11 1i8yA7 CYS 2 HB3 0.04 -0.05 -0.00 -0.04 2.97 2.92 1i8yA7 ASP 3 H -0.24 0.13 0.24 -0.55 8.40 7.98 1i8yA7 ASP 3 HA -0.14 0.10 0.60 -0.75 4.63 4.44 1i8yA7 ASP 3 HB2 -0.19 0.09 0.08 -0.04 2.71 2.65 1i8yA7 ASP 3 HB3 -0.17 -0.03 0.20 -0.04 2.70 2.66 1i8yA7 ALA 4 H -0.07 0.25 0.15 -0.55 8.40 8.19 1i8yA7 ALA 4 HA -0.03 0.06 0.36 -0.75 4.34 3.98 1i8yA7 ALA 4 HB3 -0.03 0.05 -0.03 -0.04 1.41 1.35 1i8yA7 ALA 5 H -0.03 0.18 0.21 -0.55 8.40 8.22 1i8yA7 ALA 5 HA -0.00 0.16 0.84 -0.75 4.34 4.58 1i8yA7 ALA 5 HB3 -0.01 -0.00 0.10 -0.04 1.41 1.46 1i8yA7 THR 6 H -0.03 0.17 -0.54 -0.55 8.28 7.34 1i8yA7 THR 6 HA -0.02 0.09 0.38 -0.75 4.39 4.08 1i8yA7 THR 6 HB -0.01 -0.12 0.01 -0.04 4.32 4.16 1i8yA7 THR 6 HG23 0.04 0.01 -0.21 -0.04 1.22 1.02 1i8yA7 ILE 7 H 0.02 -0.00 -0.18 -0.55 8.25 7.54 1i8yA7 ILE 7 HA 0.04 -0.10 0.35 -0.75 4.18 3.72 1i8yA7 ILE 7 HB 0.02 -0.07 -0.04 -0.04 1.89 1.75 1i8yA7 ILE 7 HG12 0.02 0.09 -0.06 -0.04 1.49 1.50 1i8yA7 ILE 7 HG13 0.03 0.03 -0.03 -0.04 1.21 1.20 1i8yA7 ILE 7 HG23 0.01 0.07 -0.24 -0.04 0.93 0.73 1i8yA7 ILE 7 HD13 0.02 -0.03 -0.04 -0.04 0.88 0.79 1i8yA7 CYS 8 H 0.06 -0.12 -0.05 -0.55 8.50 7.84 1i8yA7 CYS 8 HA 0.06 0.03 0.24 -0.75 4.58 4.16 1i8yA7 CYS 8 HB2 0.05 -0.13 -0.19 -0.04 2.97 2.66 1i8yA7 CYS 8 HB3 0.05 0.10 -0.23 -0.04 2.97 2.85 1i8yA7 PRO 9 HA 0.03 0.13 0.49 -0.51 4.44 4.58 1i8yA7 PRO 9 HB2 0.03 -0.06 0.14 -0.04 2.28 2.34 1i8yA7 PRO 9 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 1i8yA7 PRO 9 HG2 0.03 0.02 -0.05 -0.04 2.03 2.00 1i8yA7 PRO 9 HG3 0.03 0.04 0.06 -0.04 2.03 2.12 1i8yA7 PRO 9 HD2 0.05 0.04 0.13 -0.04 3.68 3.85 1i8yA7 PRO 9 HD3 0.04 0.18 0.15 -0.04 3.65 3.99 1i8yA7 ASP 10 H 0.02 0.14 0.15 -0.55 8.40 8.17 1i8yA7 ASP 10 HA 0.02 0.02 0.31 -0.75 4.63 4.23 1i8yA7 ASP 10 HB2 0.03 -0.05 -0.27 -0.04 2.71 2.37 1i8yA7 ASP 10 HB3 0.04 0.11 0.08 -0.04 2.70 2.89 1i8yA7 GLY 11 H 0.03 0.03 -0.29 -0.55 8.43 7.65 1i8yA7 GLY 11 HA2 0.03 0.04 0.21 -0.51 4.01 3.78 1i8yA7 GLY 11 HA3 0.03 -0.00 0.33 -0.51 4.01 3.86 1i8yA7 THR 12 H 0.04 0.36 -0.49 -0.55 8.28 7.64 1i8yA7 THR 12 HA 0.07 0.14 0.66 -0.75 4.39 4.52 1i8yA7 THR 12 HB 0.08 -0.17 -0.39 -0.04 4.32 3.80 1i8yA7 THR 12 HG23 0.07 0.04 -0.38 -0.04 1.22 0.91 1i8yA7 THR 13 H 0.04 0.32 0.21 -0.55 8.28 8.30 1i8yA7 THR 13 HA 0.02 0.16 0.93 -0.75 4.39 4.74 1i8yA7 THR 13 HB 0.01 0.03 -0.03 -0.04 4.32 4.29 1i8yA7 THR 13 HG23 -0.02 -0.00 0.05 -0.04 1.22 1.21 1i8yA7 CYS 14 H 0.03 0.14 0.19 -0.55 8.50 8.31 1i8yA7 CYS 14 HA -0.06 0.41 0.98 -0.75 4.58 5.15 1i8yA7 CYS 14 HB2 0.19 0.02 -0.07 -0.04 2.97 3.07 1i8yA7 CYS 14 HB3 0.07 -0.01 -0.13 -0.04 2.97 2.85 1i8yA7 SER 15 H -0.21 0.36 0.30 -0.55 8.46 8.36 1i8yA7 SER 15 HA -0.04 0.11 0.74 -0.75 4.49 4.54 1i8yA7 SER 15 HB2 -0.22 0.02 0.11 -0.04 3.95 3.82 1i8yA7 SER 15 HB3 -0.16 0.02 -0.21 -0.04 3.93 3.53 1i8yA7 LEU 16 H -0.59 0.12 0.17 -0.55 8.37 7.53 1i8yA7 LEU 16 HA -1.68 0.17 0.67 -0.75 4.35 2.75 1i8yA7 LEU 16 HB2 -2.02 0.01 0.06 -0.04 1.64 -0.35 1i8yA7 LEU 16 HB3 -0.61 -0.02 0.11 -0.04 1.64 1.08 1i8yA7 LEU 16 HG -0.44 0.14 -0.26 -0.04 1.64 1.04 1i8yA7 LEU 16 HD13 -0.85 -0.06 -0.00 -0.04 0.93 -0.02 1i8yA7 LEU 16 HD23 -0.09 -0.00 -0.05 -0.04 0.89 0.71 1i8yA7 SER 17 H -0.56 0.19 0.37 -0.55 8.46 7.92 1i8yA7 SER 17 HA -0.28 0.25 0.78 -0.75 4.49 4.50 1i8yA7 SER 17 HB2 -0.01 0.29 0.24 -0.04 3.95 4.43 1i8yA7 SER 17 HB3 -0.16 -0.31 0.14 -0.04 3.93 3.56 1i8yA7 PRO 18 HA -0.22 0.11 0.35 -0.51 4.44 4.17 1i8yA7 PRO 18 HB2 -0.59 0.02 0.00 -0.04 2.28 1.67 1i8yA7 PRO 18 HB3 -0.20 0.05 0.10 -0.04 2.02 1.93 1i8yA7 PRO 18 HG2 -0.36 0.05 0.09 -0.04 2.03 1.76 1i8yA7 PRO 18 HG3 -0.24 0.08 0.11 -0.04 2.03 1.94 1i8yA7 PRO 18 HD2 -0.71 0.07 0.22 -0.04 3.68 3.21 1i8yA7 PRO 18 HD3 -0.31 0.23 0.27 -0.04 3.65 3.80 1i8yA7 TYR 19 H -0.79 -0.00 -0.37 -0.55 8.29 6.57 1i8yA7 TYR 19 HA -0.03 0.17 0.63 -0.75 4.56 4.59 1i8yA7 TYR 19 HB2 -0.02 0.01 -0.14 -0.04 3.06 2.87 1i8yA7 TYR 19 HB3 -0.02 0.04 0.04 -0.04 2.98 3.00 1i8yA7 TYR 19 HD2 -0.03 0.04 -0.09 -0.04 7.15 7.03 1i8yA7 TYR 19 HE2 -0.04 0.02 -0.02 -0.04 6.85 6.78 1i8yA7 GLY 20 H -0.11 -0.05 -0.24 -0.55 8.43 7.49 1i8yA7 GLY 20 HA2 -0.09 0.06 0.29 -0.51 4.01 3.76 1i8yA7 GLY 20 HA3 0.04 0.23 0.93 -0.51 4.01 4.70 1i8yA7 VAL 21 H -0.18 -0.01 0.28 -0.55 8.24 7.78 1i8yA7 VAL 21 HA 0.12 0.23 0.91 -0.75 4.13 4.64 1i8yA7 VAL 21 HB 0.11 -0.08 0.04 -0.04 2.12 2.15 1i8yA7 VAL 21 HG13 0.15 0.02 -0.14 -0.04 0.97 0.96 1i8yA7 VAL 21 HG23 0.12 0.01 -0.26 -0.04 0.95 0.77 1i8yA7 TRP 22 H 0.31 0.22 0.15 -0.55 7.97 8.11 1i8yA7 TRP 22 HA -0.08 0.38 1.06 -0.75 4.62 5.22 1i8yA7 TRP 22 HB2 -0.10 0.00 0.12 -0.04 3.23 3.21 1i8yA7 TRP 22 HB3 -0.22 -0.03 -0.05 -0.04 3.23 2.89 1i8yA7 TRP 22 HD1 0.04 0.01 -0.11 -0.04 7.22 7.12 1i8yA7 TRP 22 HE1 0.03 0.02 -0.11 -0.04 10.20 10.11 1i8yA7 TRP 22 HE3 -0.05 -0.04 -0.25 -0.04 7.59 7.21 1i8yA7 TRP 22 HZ2 0.01 -0.00 -0.04 -0.04 7.44 7.36 1i8yA7 TRP 22 HZ3 -0.01 0.02 -0.10 -0.04 7.13 6.99 1i8yA7 TRP 22 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 1i8yA7 TYR 23 H -0.27 0.37 0.28 -0.55 8.29 8.11 1i8yA7 TYR 23 HA -0.01 0.13 0.73 -0.75 4.56 4.66 1i8yA7 TYR 23 HB2 0.00 0.05 0.00 -0.04 3.06 3.08 1i8yA7 TYR 23 HB3 0.01 0.04 -0.17 -0.04 2.98 2.81 1i8yA7 TYR 23 HD2 -0.04 -0.03 -0.36 -0.04 7.15 6.68 1i8yA7 TYR 23 HE2 -0.14 -0.02 -0.08 -0.04 6.85 6.57 1i8yA7 CYS 24 H 0.11 0.17 0.14 -0.55 8.50 8.38 1i8yA7 CYS 24 HA -0.03 0.59 1.08 -0.75 4.58 5.47 1i8yA7 CYS 24 HB2 0.06 0.03 -0.10 -0.04 2.97 2.92 1i8yA7 CYS 24 HB3 0.03 0.01 -0.34 -0.04 2.97 2.64 1i8yA7 SER 25 H 0.04 0.35 0.27 -0.55 8.46 8.58 1i8yA7 SER 25 HA 0.17 0.21 0.75 -0.75 4.49 4.87 1i8yA7 SER 25 HB2 0.15 -0.04 -0.12 -0.04 3.95 3.90 1i8yA7 SER 25 HB3 0.53 0.01 -0.14 -0.04 3.93 4.29 1i8yA7 PRO 26 HA 0.12 0.23 0.65 -0.51 4.44 4.94 1i8yA7 PRO 26 HB2 0.03 -0.01 0.18 -0.04 2.28 2.44 1i8yA7 PRO 26 HB3 0.06 0.26 0.05 -0.04 2.02 2.35 1i8yA7 PRO 26 HG2 0.02 0.00 0.18 -0.04 2.03 2.19 1i8yA7 PRO 26 HG3 0.05 0.04 0.10 -0.04 2.03 2.18 1i8yA7 PRO 26 HD2 0.17 0.07 0.15 -0.04 3.68 4.04 1i8yA7 PRO 26 HD3 0.11 0.15 0.14 -0.04 3.65 4.01 1i8yA7 PHE 27 H 0.29 0.29 0.20 -0.55 8.34 8.57 1i8yA7 PHE 27 HA 0.02 0.23 0.83 -0.75 4.62 4.94 1i8yA7 PHE 27 HB2 0.01 0.01 0.08 -0.04 3.15 3.22 1i8yA7 PHE 27 HB3 0.01 -0.02 0.21 -0.04 3.06 3.22 1i8yA7 PHE 27 HD2 0.03 -0.07 -0.34 -0.04 7.28 6.85 1i8yA7 PHE 27 HE2 0.04 -0.02 -0.07 -0.04 7.38 7.29 1i8yA7 PHE 27 HZ 0.04 -0.02 -0.05 -0.04 7.32 7.25 1i8yA7 SER 28 H 0.07 0.14 -0.38 -0.55 8.46 7.74 1i8yA7 SER 28 HA 0.06 0.21 0.62 -0.75 4.49 4.63 1i8yA7 SER 28 HB2 0.05 0.02 0.00 -0.04 3.95 3.99 1i8yA7 SER 28 HB3 0.03 0.04 0.06 -0.04 3.93 4.02