============================================================================= 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 0.700 5.559 -1.769 -99.200 -91.000 TYR 19 0.840 16.196 -1.623 -2.271 -99.200 -91.000 TRP 22 1.040 4.941 3.913 0.263 -99.200 -91.000 TRP6 22 1.020 4.203 3.503 2.466 -99.200 -91.000 TYR 23 0.840 6.150 -3.143 -3.601 -99.200 -91.000 PHE 27 1.000 -2.628 -11.408 1.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8yA8 HIS 1 HA -0.57 -0.00 0.12 -0.75 4.63 3.43 1i8yA8 HIS 1 HB2 -1.35 0.03 -0.02 -0.04 3.26 1.89 1i8yA8 HIS 1 HB3 -2.43 -0.05 -0.03 -0.04 3.20 0.65 1i8yA8 HIS 1 HD2 -0.21 0.03 -0.05 -0.04 6.97 6.70 1i8yA8 HIS 1 HE1 -0.09 -0.03 -0.13 -0.04 7.75 7.45 1i8yA8 CYS 2 H -0.40 0.18 0.01 -0.55 8.50 7.75 1i8yA8 CYS 2 HA -0.29 -0.10 0.41 -0.75 4.58 3.83 1i8yA8 CYS 2 HB2 -0.09 0.08 0.19 -0.04 2.97 3.11 1i8yA8 CYS 2 HB3 -0.07 0.01 0.13 -0.04 2.97 3.00 1i8yA8 ASP 3 H -0.33 0.06 0.27 -0.55 8.40 7.85 1i8yA8 ASP 3 HA -0.17 0.14 0.35 -0.75 4.63 4.20 1i8yA8 ASP 3 HB2 -0.20 0.06 0.13 -0.04 2.71 2.66 1i8yA8 ASP 3 HB3 -0.11 -0.17 -0.10 -0.04 2.70 2.28 1i8yA8 ALA 4 H -0.08 0.15 0.14 -0.55 8.40 8.07 1i8yA8 ALA 4 HA -0.05 0.13 0.40 -0.75 4.34 4.07 1i8yA8 ALA 4 HB3 -0.04 0.01 0.08 -0.04 1.41 1.43 1i8yA8 ALA 5 H -0.06 -0.02 -0.49 -0.55 8.40 7.29 1i8yA8 ALA 5 HA -0.03 0.26 0.79 -0.75 4.34 4.61 1i8yA8 ALA 5 HB3 -0.03 -0.00 0.04 -0.04 1.41 1.38 1i8yA8 THR 6 H -0.05 0.33 -0.40 -0.55 8.28 7.61 1i8yA8 THR 6 HA -0.03 0.24 0.76 -0.75 4.39 4.61 1i8yA8 THR 6 HB -0.12 -0.16 0.13 -0.04 4.32 4.13 1i8yA8 THR 6 HG23 -0.04 0.00 -0.15 -0.04 1.22 1.00 1i8yA8 ILE 7 H -0.05 0.07 0.04 -0.55 8.25 7.76 1i8yA8 ILE 7 HA 0.01 -0.06 0.34 -0.75 4.18 3.71 1i8yA8 ILE 7 HB 0.01 0.19 0.18 -0.04 1.89 2.23 1i8yA8 ILE 7 HG12 -0.02 -0.18 -0.51 -0.04 1.49 0.74 1i8yA8 ILE 7 HG13 -0.00 0.01 -0.09 -0.04 1.21 1.08 1i8yA8 ILE 7 HG23 0.02 0.00 0.08 -0.04 0.93 0.99 1i8yA8 ILE 7 HD13 -0.02 0.01 -0.01 -0.04 0.88 0.82 1i8yA8 CYS 8 H 0.05 -0.11 -0.14 -0.55 8.50 7.76 1i8yA8 CYS 8 HA 0.08 -0.03 0.15 -0.75 4.58 4.03 1i8yA8 CYS 8 HB2 0.06 0.40 -0.62 -0.04 2.97 2.77 1i8yA8 CYS 8 HB3 0.06 -0.07 -0.18 -0.04 2.97 2.74 1i8yA8 PRO 9 HA 0.03 0.04 0.31 -0.51 4.44 4.30 1i8yA8 PRO 9 HB2 0.03 0.07 0.06 -0.04 2.28 2.40 1i8yA8 PRO 9 HB3 0.03 0.01 0.08 -0.04 2.02 2.10 1i8yA8 PRO 9 HG2 0.05 0.04 0.02 -0.04 2.03 2.09 1i8yA8 PRO 9 HG3 0.04 0.04 0.05 -0.04 2.03 2.12 1i8yA8 PRO 9 HD2 0.06 0.06 0.07 -0.04 3.68 3.82 1i8yA8 PRO 9 HD3 0.05 0.09 0.06 -0.04 3.65 3.82 1i8yA8 ASP 10 H 0.04 0.13 -0.12 -0.55 8.40 7.90 1i8yA8 ASP 10 HA 0.02 0.17 0.56 -0.75 4.63 4.63 1i8yA8 ASP 10 HB2 0.02 -0.08 -0.12 -0.04 2.71 2.49 1i8yA8 ASP 10 HB3 0.02 -0.01 -0.06 -0.04 2.70 2.60 1i8yA8 GLY 11 H 0.03 0.22 0.09 -0.55 8.43 8.22 1i8yA8 GLY 11 HA2 0.04 0.04 0.33 -0.51 4.01 3.90 1i8yA8 GLY 11 HA3 0.03 0.04 0.41 -0.51 4.01 3.98 1i8yA8 THR 12 H 0.05 0.25 -0.11 -0.55 8.28 7.92 1i8yA8 THR 12 HA 0.09 0.19 0.55 -0.75 4.39 4.47 1i8yA8 THR 12 HB 0.08 -0.05 -0.26 -0.04 4.32 4.05 1i8yA8 THR 12 HG23 0.08 0.03 -0.42 -0.04 1.22 0.87 1i8yA8 THR 13 H 0.10 0.36 0.21 -0.55 8.28 8.40 1i8yA8 THR 13 HA 0.08 0.21 0.90 -0.75 4.39 4.83 1i8yA8 THR 13 HB 0.07 0.04 -0.01 -0.04 4.32 4.37 1i8yA8 THR 13 HG23 0.04 0.06 0.02 -0.04 1.22 1.30 1i8yA8 CYS 14 H 0.13 0.18 0.16 -0.55 8.50 8.42 1i8yA8 CYS 14 HA 0.22 0.51 1.09 -0.75 4.58 5.65 1i8yA8 CYS 14 HB2 0.43 0.02 -0.06 -0.04 2.97 3.31 1i8yA8 CYS 14 HB3 0.18 -0.01 -0.08 -0.04 2.97 3.02 1i8yA8 SER 15 H 0.25 0.34 0.28 -0.55 8.46 8.79 1i8yA8 SER 15 HA 0.14 0.17 0.94 -0.75 4.49 4.99 1i8yA8 SER 15 HB2 0.00 -0.01 -0.05 -0.04 3.95 3.84 1i8yA8 SER 15 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 1i8yA8 LEU 16 H -0.36 0.15 0.13 -0.55 8.37 7.74 1i8yA8 LEU 16 HA -1.43 0.16 0.67 -0.75 4.35 2.99 1i8yA8 LEU 16 HB2 -2.02 0.01 0.01 -0.04 1.64 -0.40 1i8yA8 LEU 16 HB3 -0.51 -0.03 0.12 -0.04 1.64 1.18 1i8yA8 LEU 16 HG -0.34 0.11 -0.40 -0.04 1.64 0.96 1i8yA8 LEU 16 HD13 -0.61 -0.01 -0.11 -0.04 0.93 0.16 1i8yA8 LEU 16 HD23 -0.08 -0.01 -0.07 -0.04 0.89 0.69 1i8yA8 SER 17 H -0.41 0.47 0.31 -0.55 8.46 8.29 1i8yA8 SER 17 HA -0.07 0.16 0.57 -0.75 4.49 4.40 1i8yA8 SER 17 HB2 0.15 0.19 0.21 -0.04 3.95 4.46 1i8yA8 SER 17 HB3 0.06 -0.28 0.07 -0.04 3.93 3.74 1i8yA8 PRO 18 HA -0.03 0.10 0.32 -0.51 4.44 4.32 1i8yA8 PRO 18 HB2 0.17 -0.02 0.03 -0.04 2.28 2.41 1i8yA8 PRO 18 HB3 0.01 0.05 0.09 -0.04 2.02 2.13 1i8yA8 PRO 18 HG2 0.05 0.03 0.09 -0.04 2.03 2.15 1i8yA8 PRO 18 HG3 -0.00 0.07 0.10 -0.04 2.03 2.16 1i8yA8 PRO 18 HD2 0.04 0.04 0.21 -0.04 3.68 3.92 1i8yA8 PRO 18 HD3 -0.02 0.19 0.22 -0.04 3.65 3.99 1i8yA8 TYR 19 H 0.26 -0.05 -0.41 -0.55 8.29 7.54 1i8yA8 TYR 19 HA -0.03 0.13 0.52 -0.75 4.56 4.42 1i8yA8 TYR 19 HB2 -0.02 -0.12 0.12 -0.04 3.06 3.00 1i8yA8 TYR 19 HB3 -0.02 0.06 0.01 -0.04 2.98 2.99 1i8yA8 TYR 19 HD2 -0.01 -0.04 -0.03 -0.04 7.15 7.03 1i8yA8 TYR 19 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 1i8yA8 GLY 20 H 0.08 -0.11 0.06 -0.55 8.43 7.92 1i8yA8 GLY 20 HA2 -0.09 0.15 0.28 -0.51 4.01 3.84 1i8yA8 GLY 20 HA3 0.02 0.08 0.43 -0.51 4.01 4.03 1i8yA8 VAL 21 H -0.14 0.01 0.21 -0.55 8.24 7.78 1i8yA8 VAL 21 HA -0.13 0.25 0.99 -0.75 4.13 4.49 1i8yA8 VAL 21 HB -0.23 -0.06 0.07 -0.04 2.12 1.86 1i8yA8 VAL 21 HG13 -0.81 -0.01 -0.05 -0.04 0.97 0.05 1i8yA8 VAL 21 HG23 -0.06 0.02 -0.10 -0.04 0.95 0.78 1i8yA8 TRP 22 H -0.12 0.21 0.16 -0.55 7.97 7.67 1i8yA8 TRP 22 HA -0.16 0.36 1.04 -0.75 4.62 5.11 1i8yA8 TRP 22 HB2 -0.47 -0.01 0.11 -0.04 3.23 2.81 1i8yA8 TRP 22 HB3 -0.30 -0.01 -0.06 -0.04 3.23 2.82 1i8yA8 TRP 22 HD1 -0.10 0.01 -0.10 -0.04 7.22 6.99 1i8yA8 TRP 22 HE1 0.02 0.03 -0.11 -0.04 10.20 10.10 1i8yA8 TRP 22 HE3 -0.00 -0.09 -0.36 -0.04 7.59 7.10 1i8yA8 TRP 22 HZ2 0.03 0.00 -0.06 -0.04 7.44 7.38 1i8yA8 TRP 22 HZ3 0.04 0.09 -0.21 -0.04 7.13 7.01 1i8yA8 TRP 22 HH2 0.03 -0.00 -0.04 -0.04 7.19 7.14 1i8yA8 TYR 23 H 0.17 0.34 0.27 -0.55 8.29 8.53 1i8yA8 TYR 23 HA 0.03 0.20 0.96 -0.75 4.56 5.00 1i8yA8 TYR 23 HB2 -0.01 0.00 0.00 -0.04 3.06 3.02 1i8yA8 TYR 23 HB3 0.01 0.03 0.04 -0.04 2.98 3.02 1i8yA8 TYR 23 HD2 -0.04 0.08 -0.02 -0.04 7.15 7.12 1i8yA8 TYR 23 HE2 -0.07 -0.01 -0.04 -0.04 6.85 6.68 1i8yA8 CYS 24 H 0.16 0.17 0.15 -0.55 8.50 8.43 1i8yA8 CYS 24 HA 0.12 0.60 1.05 -0.75 4.58 5.60 1i8yA8 CYS 24 HB2 0.08 -0.02 0.13 -0.04 2.97 3.12 1i8yA8 CYS 24 HB3 0.08 -0.00 -0.09 -0.04 2.97 2.92 1i8yA8 SER 25 H 0.10 0.44 0.25 -0.55 8.46 8.70 1i8yA8 SER 25 HA 0.13 0.26 0.98 -0.75 4.49 5.11 1i8yA8 SER 25 HB2 0.08 -0.01 -0.09 -0.04 3.95 3.89 1i8yA8 SER 25 HB3 0.05 0.03 -0.02 -0.04 3.93 3.94 1i8yA8 PRO 26 HA 0.12 0.32 0.75 -0.51 4.44 5.12 1i8yA8 PRO 26 HB2 0.03 -0.02 0.20 -0.04 2.28 2.45 1i8yA8 PRO 26 HB3 0.06 0.14 0.17 -0.04 2.02 2.35 1i8yA8 PRO 26 HG2 0.04 -0.02 0.20 -0.04 2.03 2.21 1i8yA8 PRO 26 HG3 0.05 0.03 0.13 -0.04 2.03 2.20 1i8yA8 PRO 26 HD2 0.19 0.05 0.20 -0.04 3.68 4.07 1i8yA8 PRO 26 HD3 0.11 0.21 0.21 -0.04 3.65 4.13 1i8yA8 PHE 27 H 0.25 0.28 0.24 -0.55 8.34 8.56 1i8yA8 PHE 27 HA 0.01 0.20 0.88 -0.75 4.62 4.95 1i8yA8 PHE 27 HB2 0.02 0.05 -0.04 -0.04 3.15 3.14 1i8yA8 PHE 27 HB3 0.01 -0.08 -0.00 -0.04 3.06 2.95 1i8yA8 PHE 27 HD2 0.01 -0.09 -0.38 -0.04 7.28 6.78 1i8yA8 PHE 27 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.28 1i8yA8 PHE 27 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.24 1i8yA8 SER 28 H 0.09 0.11 0.04 -0.55 8.46 8.16 1i8yA8 SER 28 HA 0.07 0.21 0.52 -0.75 4.49 4.55 1i8yA8 SER 28 HB2 0.00 -0.01 0.02 -0.04 3.95 3.93 1i8yA8 SER 28 HB3 0.02 0.03 0.04 -0.04 3.93 3.98