============================================================================= 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 4.893 -2.395 4.718 -99.200 -91.000 TYR 19 0.840 -15.293 4.295 -1.690 -99.200 -91.000 TRP 22 1.040 -5.400 -4.021 -1.706 -99.200 -91.000 TRP6 22 1.020 -4.591 -4.195 0.504 -99.200 -91.000 TYR 23 0.840 -4.339 3.891 -1.192 -99.200 -91.000 PHE 27 1.000 2.729 6.171 3.843 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8yA9 HIS 1 HA -0.01 -0.10 0.25 -0.75 4.63 4.01 1i8yA9 HIS 1 HB2 -0.01 -0.01 0.06 -0.04 3.26 3.26 1i8yA9 HIS 1 HB3 -0.01 0.15 0.06 -0.04 3.20 3.36 1i8yA9 HIS 1 HD2 -0.00 -0.01 0.00 -0.04 6.97 6.91 1i8yA9 HIS 1 HE1 0.07 -0.05 -0.11 -0.04 7.75 7.62 1i8yA9 CYS 2 H -0.60 0.22 0.07 -0.55 8.50 7.65 1i8yA9 CYS 2 HA -0.06 0.13 0.64 -0.75 4.58 4.54 1i8yA9 CYS 2 HB2 -0.13 -0.12 -0.33 -0.04 2.97 2.35 1i8yA9 CYS 2 HB3 -0.19 -0.30 -0.01 -0.04 2.97 2.43 1i8yA9 ASP 3 H -0.14 0.13 0.13 -0.55 8.40 7.98 1i8yA9 ASP 3 HA -0.01 0.22 0.71 -0.75 4.63 4.79 1i8yA9 ASP 3 HB2 0.19 0.05 0.14 -0.04 2.71 3.04 1i8yA9 ASP 3 HB3 0.20 0.02 0.13 -0.04 2.70 3.01 1i8yA9 ALA 4 H -0.16 -0.14 -0.18 -0.55 8.40 7.37 1i8yA9 ALA 4 HA -0.08 0.19 0.57 -0.75 4.34 4.27 1i8yA9 ALA 4 HB3 -0.09 0.02 -0.06 -0.04 1.41 1.25 1i8yA9 ALA 5 H -0.16 0.12 0.03 -0.55 8.40 7.85 1i8yA9 ALA 5 HA -0.10 0.05 0.52 -0.75 4.34 4.06 1i8yA9 ALA 5 HB3 -0.08 0.03 -0.10 -0.04 1.41 1.23 1i8yA9 THR 6 H -0.09 0.04 0.05 -0.55 8.28 7.74 1i8yA9 THR 6 HA -0.09 0.15 0.48 -0.75 4.39 4.19 1i8yA9 THR 6 HB -0.11 -0.12 -0.18 -0.04 4.32 3.86 1i8yA9 THR 6 HG23 -0.05 0.03 -0.22 -0.04 1.22 0.94 1i8yA9 ILE 7 H -0.05 -0.12 -0.00 -0.55 8.25 7.53 1i8yA9 ILE 7 HA 0.01 0.27 0.36 -0.75 4.18 4.06 1i8yA9 ILE 7 HB -0.01 0.12 0.18 -0.04 1.89 2.15 1i8yA9 ILE 7 HG12 -0.02 0.03 -0.02 -0.04 1.49 1.45 1i8yA9 ILE 7 HG13 -0.04 -0.34 -0.25 -0.04 1.21 0.54 1i8yA9 ILE 7 HG23 0.00 0.03 0.04 -0.04 0.93 0.96 1i8yA9 ILE 7 HD13 -0.02 0.01 -0.13 -0.04 0.88 0.69 1i8yA9 CYS 8 H 0.03 0.17 -0.06 -0.55 8.50 8.09 1i8yA9 CYS 8 HA 0.02 0.00 0.26 -0.75 4.58 4.11 1i8yA9 CYS 8 HB2 0.08 0.23 0.04 -0.04 2.97 3.28 1i8yA9 CYS 8 HB3 0.07 0.05 -0.13 -0.04 2.97 2.91 1i8yA9 PRO 9 HA 0.02 0.03 0.47 -0.51 4.44 4.46 1i8yA9 PRO 9 HB2 0.03 -0.02 -0.02 -0.04 2.28 2.23 1i8yA9 PRO 9 HB3 0.02 -0.00 0.09 -0.04 2.02 2.08 1i8yA9 PRO 9 HG2 0.03 0.00 0.06 -0.04 2.03 2.09 1i8yA9 PRO 9 HG3 0.02 0.06 0.08 -0.04 2.03 2.15 1i8yA9 PRO 9 HD2 0.05 0.05 0.12 -0.04 3.68 3.87 1i8yA9 PRO 9 HD3 0.03 0.11 0.18 -0.04 3.65 3.93 1i8yA9 ASP 10 H 0.01 0.07 0.17 -0.55 8.40 8.10 1i8yA9 ASP 10 HA 0.00 0.01 0.33 -0.75 4.63 4.22 1i8yA9 ASP 10 HB2 0.01 0.15 -0.06 -0.04 2.71 2.77 1i8yA9 ASP 10 HB3 0.00 -0.08 0.13 -0.04 2.70 2.71 1i8yA9 GLY 11 H -0.01 0.06 0.08 -0.55 8.43 8.01 1i8yA9 GLY 11 HA2 -0.04 0.20 0.52 -0.51 4.01 4.18 1i8yA9 GLY 11 HA3 -0.06 -0.07 0.39 -0.51 4.01 3.76 1i8yA9 THR 12 H 0.00 0.69 -0.31 -0.55 8.28 8.12 1i8yA9 THR 12 HA -0.02 0.17 0.85 -0.75 4.39 4.64 1i8yA9 THR 12 HB 0.14 -0.17 -0.20 -0.04 4.32 4.04 1i8yA9 THR 12 HG23 0.06 -0.05 -0.50 -0.04 1.22 0.69 1i8yA9 THR 13 H 0.22 0.22 0.26 -0.55 8.28 8.42 1i8yA9 THR 13 HA 0.28 0.31 0.88 -0.75 4.39 5.10 1i8yA9 THR 13 HB 0.21 -0.03 0.03 -0.04 4.32 4.49 1i8yA9 THR 13 HG23 0.33 -0.03 -0.21 -0.04 1.22 1.27 1i8yA9 CYS 14 H 0.28 0.17 0.11 -0.55 8.50 8.50 1i8yA9 CYS 14 HA 0.17 0.58 1.11 -0.75 4.58 5.69 1i8yA9 CYS 14 HB2 0.33 -0.08 -0.03 -0.04 2.97 3.15 1i8yA9 CYS 14 HB3 0.19 0.04 -0.09 -0.04 2.97 3.06 1i8yA9 SER 15 H -0.20 0.36 0.30 -0.55 8.46 8.37 1i8yA9 SER 15 HA 0.01 0.17 0.95 -0.75 4.49 4.86 1i8yA9 SER 15 HB2 -0.25 -0.01 0.01 -0.04 3.95 3.66 1i8yA9 SER 15 HB3 -0.12 0.04 -0.00 -0.04 3.93 3.80 1i8yA9 LEU 16 H -0.53 0.17 0.13 -0.55 8.37 7.59 1i8yA9 LEU 16 HA -1.30 0.32 0.93 -0.75 4.35 3.54 1i8yA9 LEU 16 HB2 -2.48 -0.04 -0.00 -0.04 1.64 -0.92 1i8yA9 LEU 16 HB3 -0.63 -0.01 0.15 -0.04 1.64 1.10 1i8yA9 LEU 16 HG -0.41 0.21 -0.27 -0.04 1.64 1.14 1i8yA9 LEU 16 HD13 -0.94 -0.06 -0.11 -0.04 0.93 -0.22 1i8yA9 LEU 16 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.68 1i8yA9 SER 17 H -0.36 0.44 0.32 -0.55 8.46 8.32 1i8yA9 SER 17 HA -0.03 0.14 0.42 -0.75 4.49 4.27 1i8yA9 SER 17 HB2 0.20 0.08 0.12 -0.04 3.95 4.32 1i8yA9 SER 17 HB3 0.10 0.01 0.23 -0.04 3.93 4.24 1i8yA9 PRO 18 HA -0.12 0.12 0.33 -0.51 4.44 4.26 1i8yA9 PRO 18 HB2 -0.28 0.04 0.01 -0.04 2.28 2.01 1i8yA9 PRO 18 HB3 -0.12 0.04 0.13 -0.04 2.02 2.03 1i8yA9 PRO 18 HG2 -0.11 0.01 0.04 -0.04 2.03 1.92 1i8yA9 PRO 18 HG3 -0.07 0.06 0.08 -0.04 2.03 2.05 1i8yA9 PRO 18 HD2 0.05 0.04 0.23 -0.04 3.68 3.96 1i8yA9 PRO 18 HD3 -0.04 0.18 0.19 -0.04 3.65 3.94 1i8yA9 TYR 19 H 0.08 -0.13 -0.81 -0.55 8.29 6.88 1i8yA9 TYR 19 HA -0.03 0.17 0.66 -0.75 4.56 4.60 1i8yA9 TYR 19 HB2 -0.03 -0.14 0.06 -0.04 3.06 2.92 1i8yA9 TYR 19 HB3 -0.02 0.06 -0.06 -0.04 2.98 2.92 1i8yA9 TYR 19 HD2 -0.02 -0.01 -0.02 -0.04 7.15 7.06 1i8yA9 TYR 19 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.77 1i8yA9 GLY 20 H 0.08 -0.11 0.03 -0.55 8.43 7.88 1i8yA9 GLY 20 HA2 -0.07 0.09 0.23 -0.51 4.01 3.75 1i8yA9 GLY 20 HA3 0.03 0.15 0.64 -0.51 4.01 4.33 1i8yA9 VAL 21 H -0.15 0.09 0.25 -0.55 8.24 7.89 1i8yA9 VAL 21 HA 0.06 0.23 0.89 -0.75 4.13 4.55 1i8yA9 VAL 21 HB 0.05 0.03 -0.13 -0.04 2.12 2.03 1i8yA9 VAL 21 HG13 0.14 -0.03 -0.03 -0.04 0.97 1.01 1i8yA9 VAL 21 HG23 0.14 0.03 0.01 -0.04 0.95 1.08 1i8yA9 TRP 22 H 0.25 0.21 0.18 -0.55 7.97 8.07 1i8yA9 TRP 22 HA -0.24 0.38 1.05 -0.75 4.62 5.05 1i8yA9 TRP 22 HB2 -0.02 0.00 0.09 -0.04 3.23 3.26 1i8yA9 TRP 22 HB3 -0.07 0.01 -0.06 -0.04 3.23 3.07 1i8yA9 TRP 22 HD1 -0.01 0.01 -0.13 -0.04 7.22 7.06 1i8yA9 TRP 22 HE1 -0.01 0.04 -0.13 -0.04 10.20 10.06 1i8yA9 TRP 22 HE3 -0.11 -0.03 -0.40 -0.04 7.59 7.02 1i8yA9 TRP 22 HZ2 -0.02 0.03 -0.07 -0.04 7.44 7.34 1i8yA9 TRP 22 HZ3 -0.05 0.15 -0.14 -0.04 7.13 7.05 1i8yA9 TRP 22 HH2 -0.03 0.02 -0.03 -0.04 7.19 7.11 1i8yA9 TYR 23 H -0.45 0.31 0.30 -0.55 8.29 7.90 1i8yA9 TYR 23 HA 0.13 0.17 0.87 -0.75 4.56 4.98 1i8yA9 TYR 23 HB2 0.06 0.04 -0.03 -0.04 3.06 3.09 1i8yA9 TYR 23 HB3 0.05 0.04 -0.07 -0.04 2.98 2.96 1i8yA9 TYR 23 HD2 0.02 -0.00 -0.22 -0.04 7.15 6.90 1i8yA9 TYR 23 HE2 -0.07 -0.05 -0.02 -0.04 6.85 6.67 1i8yA9 CYS 24 H 0.22 0.20 0.16 -0.55 8.50 8.52 1i8yA9 CYS 24 HA 0.24 0.60 1.07 -0.75 4.58 5.73 1i8yA9 CYS 24 HB2 0.13 -0.06 0.03 -0.04 2.97 3.03 1i8yA9 CYS 24 HB3 0.13 0.04 -0.14 -0.04 2.97 2.96 1i8yA9 SER 25 H 0.32 0.29 0.27 -0.55 8.46 8.79 1i8yA9 SER 25 HA 0.15 0.22 0.81 -0.75 4.49 4.91 1i8yA9 SER 25 HB2 0.19 -0.04 -0.04 -0.04 3.95 4.02 1i8yA9 SER 25 HB3 0.16 0.05 -0.07 -0.04 3.93 4.04 1i8yA9 PRO 26 HA 0.03 0.27 0.60 -0.51 4.44 4.82 1i8yA9 PRO 26 HB2 0.04 -0.00 0.12 -0.04 2.28 2.39 1i8yA9 PRO 26 HB3 0.04 0.03 0.01 -0.04 2.02 2.05 1i8yA9 PRO 26 HG2 0.07 0.03 0.17 -0.04 2.03 2.26 1i8yA9 PRO 26 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1i8yA9 PRO 26 HD2 0.11 0.10 0.15 -0.04 3.68 3.99 1i8yA9 PRO 26 HD3 0.09 0.17 0.17 -0.04 3.65 4.04 1i8yA9 PHE 27 H -0.18 0.32 0.17 -0.55 8.34 8.10 1i8yA9 PHE 27 HA 0.01 0.22 0.83 -0.75 4.62 4.92 1i8yA9 PHE 27 HB2 0.01 0.01 0.16 -0.04 3.15 3.29 1i8yA9 PHE 27 HB3 0.02 0.01 -0.15 -0.04 3.06 2.90 1i8yA9 PHE 27 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 1i8yA9 PHE 27 HE2 0.05 -0.01 0.05 -0.04 7.38 7.42 1i8yA9 PHE 27 HZ 0.05 -0.02 -0.06 -0.04 7.32 7.25 1i8yA9 SER 28 H -0.11 0.15 -0.14 -0.55 8.46 7.81 1i8yA9 SER 28 HA -0.13 0.05 0.19 -0.75 4.49 3.85 1i8yA9 SER 28 HB2 -0.03 0.20 0.05 -0.04 3.95 4.13 1i8yA9 SER 28 HB3 -0.05 -0.01 0.06 -0.04 3.93 3.88