============================================================================= 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 -1.259 4.591 5.097 -99.200 -91.000 TYR 19 0.840 15.015 -2.438 -0.899 -99.200 -91.000 TRP 22 1.040 4.791 5.160 -1.909 -99.200 -91.000 TRP6 22 1.020 3.636 5.373 0.138 -99.200 -91.000 TYR 23 0.840 5.134 -2.655 -1.015 -99.200 -91.000 PHE 27 1.000 -0.484 -10.137 0.917 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8yA6 HIS 1 HA -0.00 -0.01 0.19 -0.75 4.63 4.06 1i8yA6 HIS 1 HB2 0.04 0.01 0.10 -0.04 3.26 3.37 1i8yA6 HIS 1 HB3 0.04 0.02 0.08 -0.04 3.20 3.29 1i8yA6 HIS 1 HD2 0.21 -0.04 0.01 -0.04 6.97 7.11 1i8yA6 HIS 1 HE1 0.04 -0.03 0.01 -0.04 7.75 7.72 1i8yA6 CYS 2 H 0.24 0.11 0.20 -0.55 8.50 8.50 1i8yA6 CYS 2 HA -0.08 0.05 0.56 -0.75 4.58 4.34 1i8yA6 CYS 2 HB2 -0.48 0.07 -0.16 -0.04 2.97 2.35 1i8yA6 CYS 2 HB3 -0.05 0.05 0.10 -0.04 2.97 3.03 1i8yA6 ASP 3 H 0.09 0.01 0.18 -0.55 8.40 8.13 1i8yA6 ASP 3 HA 0.02 0.27 0.78 -0.75 4.63 4.95 1i8yA6 ASP 3 HB2 0.07 -0.04 0.08 -0.04 2.71 2.78 1i8yA6 ASP 3 HB3 0.04 0.02 0.05 -0.04 2.70 2.77 1i8yA6 ALA 4 H 0.01 -0.09 -0.29 -0.55 8.40 7.48 1i8yA6 ALA 4 HA 0.00 0.25 0.86 -0.75 4.34 4.70 1i8yA6 ALA 4 HB3 0.00 -0.04 0.05 -0.04 1.41 1.38 1i8yA6 ALA 5 H -0.02 -0.09 0.01 -0.55 8.40 7.76 1i8yA6 ALA 5 HA -0.02 0.25 0.82 -0.75 4.34 4.63 1i8yA6 ALA 5 HB3 -0.02 0.01 0.01 -0.04 1.41 1.36 1i8yA6 THR 6 H -0.05 -0.05 0.11 -0.55 8.28 7.74 1i8yA6 THR 6 HA -0.10 0.05 0.32 -0.75 4.39 3.90 1i8yA6 THR 6 HB -0.09 -0.08 0.04 -0.04 4.32 4.16 1i8yA6 THR 6 HG23 -0.06 0.14 -0.07 -0.04 1.22 1.19 1i8yA6 ILE 7 H -0.10 0.09 0.09 -0.55 8.25 7.78 1i8yA6 ILE 7 HA -0.05 0.25 0.73 -0.75 4.18 4.36 1i8yA6 ILE 7 HB -0.05 0.00 0.19 -0.04 1.89 1.99 1i8yA6 ILE 7 HG12 -0.13 -0.06 -0.10 -0.04 1.49 1.16 1i8yA6 ILE 7 HG13 -0.11 0.01 -0.04 -0.04 1.21 1.03 1i8yA6 ILE 7 HG23 -0.06 0.03 -0.17 -0.04 0.93 0.69 1i8yA6 ILE 7 HD13 -0.11 0.00 -0.02 -0.04 0.88 0.72 1i8yA6 CYS 8 H -0.05 0.23 0.01 -0.55 8.50 8.15 1i8yA6 CYS 8 HA -0.02 0.19 0.89 -0.75 4.58 4.88 1i8yA6 CYS 8 HB2 -0.04 0.06 -0.03 -0.04 2.97 2.92 1i8yA6 CYS 8 HB3 -0.03 0.02 -0.16 -0.04 2.97 2.76 1i8yA6 PRO 9 HA -0.01 0.04 0.28 -0.51 4.44 4.24 1i8yA6 PRO 9 HB2 -0.02 0.06 -0.19 -0.04 2.28 2.09 1i8yA6 PRO 9 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 1i8yA6 PRO 9 HG2 -0.01 0.08 0.02 -0.04 2.03 2.07 1i8yA6 PRO 9 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1i8yA6 PRO 9 HD2 -0.02 0.05 0.06 -0.04 3.68 3.74 1i8yA6 PRO 9 HD3 -0.01 0.17 0.19 -0.04 3.65 3.96 1i8yA6 ASP 10 H -0.01 0.08 0.10 -0.55 8.40 8.03 1i8yA6 ASP 10 HA -0.01 0.09 0.52 -0.75 4.63 4.47 1i8yA6 ASP 10 HB2 -0.00 0.02 0.00 -0.04 2.71 2.69 1i8yA6 ASP 10 HB3 -0.01 0.03 0.11 -0.04 2.70 2.79 1i8yA6 GLY 11 H -0.01 0.19 0.22 -0.55 8.43 8.28 1i8yA6 GLY 11 HA2 -0.01 0.00 0.30 -0.51 4.01 3.80 1i8yA6 GLY 11 HA3 -0.01 0.10 0.60 -0.51 4.01 4.19 1i8yA6 THR 12 H -0.02 0.29 -0.05 -0.55 8.28 7.95 1i8yA6 THR 12 HA -0.08 0.15 0.56 -0.75 4.39 4.27 1i8yA6 THR 12 HB -0.07 -0.11 -0.41 -0.04 4.32 3.70 1i8yA6 THR 12 HG23 -0.06 0.01 -0.61 -0.04 1.22 0.52 1i8yA6 THR 13 H -0.06 0.45 0.20 -0.55 8.28 8.32 1i8yA6 THR 13 HA -0.02 0.22 0.94 -0.75 4.39 4.78 1i8yA6 THR 13 HB 0.02 0.01 -0.07 -0.04 4.32 4.25 1i8yA6 THR 13 HG23 0.01 0.01 0.05 -0.04 1.22 1.24 1i8yA6 CYS 14 H -0.08 0.16 0.16 -0.55 8.50 8.19 1i8yA6 CYS 14 HA -0.02 0.48 1.11 -0.75 4.58 5.40 1i8yA6 CYS 14 HB2 0.19 -0.01 -0.03 -0.04 2.97 3.08 1i8yA6 CYS 14 HB3 -0.03 -0.02 -0.09 -0.04 2.97 2.78 1i8yA6 SER 15 H -0.22 0.37 0.31 -0.55 8.46 8.37 1i8yA6 SER 15 HA -0.01 0.11 0.77 -0.75 4.49 4.60 1i8yA6 SER 15 HB2 -0.09 0.00 -0.17 -0.04 3.95 3.65 1i8yA6 SER 15 HB3 -0.21 0.06 -0.10 -0.04 3.93 3.65 1i8yA6 LEU 16 H -0.52 0.12 0.16 -0.55 8.37 7.59 1i8yA6 LEU 16 HA -1.31 0.22 0.75 -0.75 4.35 3.26 1i8yA6 LEU 16 HB2 -0.97 -0.03 0.12 -0.04 1.64 0.72 1i8yA6 LEU 16 HB3 -0.45 0.02 -0.00 -0.04 1.64 1.17 1i8yA6 LEU 16 HG -1.89 -0.01 -0.06 -0.04 1.64 -0.36 1i8yA6 LEU 16 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 1i8yA6 LEU 16 HD23 -0.37 0.02 0.04 -0.04 0.89 0.54 1i8yA6 SER 17 H -0.35 0.35 0.38 -0.55 8.46 8.30 1i8yA6 SER 17 HA -0.03 0.26 0.82 -0.75 4.49 4.79 1i8yA6 SER 17 HB2 0.27 0.10 0.10 -0.04 3.95 4.38 1i8yA6 SER 17 HB3 0.27 0.17 0.20 -0.04 3.93 4.52 1i8yA6 PRO 18 HA -0.15 0.12 0.37 -0.51 4.44 4.27 1i8yA6 PRO 18 HB2 -0.40 0.05 0.08 -0.04 2.28 1.96 1i8yA6 PRO 18 HB3 -0.18 0.04 0.13 -0.04 2.02 1.97 1i8yA6 PRO 18 HG2 -0.57 0.03 0.01 -0.04 2.03 1.47 1i8yA6 PRO 18 HG3 -0.18 0.06 0.08 -0.04 2.03 1.95 1i8yA6 PRO 18 HD2 -0.00 0.08 0.23 -0.04 3.68 3.95 1i8yA6 PRO 18 HD3 -0.07 0.20 0.21 -0.04 3.65 3.94 1i8yA6 TYR 19 H -0.01 -0.09 -0.83 -0.55 8.29 6.81 1i8yA6 TYR 19 HA -0.01 0.23 0.81 -0.75 4.56 4.84 1i8yA6 TYR 19 HB2 0.00 -0.06 -0.05 -0.04 3.06 2.91 1i8yA6 TYR 19 HB3 0.00 0.05 0.02 -0.04 2.98 3.01 1i8yA6 TYR 19 HD2 -0.00 0.00 -0.02 -0.04 7.15 7.09 1i8yA6 TYR 19 HE2 -0.01 0.01 -0.03 -0.04 6.85 6.78 1i8yA6 GLY 20 H -0.00 0.27 -0.04 -0.55 8.43 8.11 1i8yA6 GLY 20 HA2 -0.04 0.04 0.31 -0.51 4.01 3.81 1i8yA6 GLY 20 HA3 0.04 0.18 0.75 -0.51 4.01 4.47 1i8yA6 VAL 21 H -0.03 -0.01 0.21 -0.55 8.24 7.85 1i8yA6 VAL 21 HA 0.14 0.23 0.92 -0.75 4.13 4.66 1i8yA6 VAL 21 HB 0.20 -0.03 -0.06 -0.04 2.12 2.19 1i8yA6 VAL 21 HG13 0.16 0.03 0.03 -0.04 0.97 1.15 1i8yA6 VAL 21 HG23 0.10 -0.02 -0.33 -0.04 0.95 0.66 1i8yA6 TRP 22 H 0.32 0.21 0.18 -0.55 7.97 8.14 1i8yA6 TRP 22 HA -0.17 0.31 1.01 -0.75 4.62 5.02 1i8yA6 TRP 22 HB2 -0.01 0.00 0.08 -0.04 3.23 3.26 1i8yA6 TRP 22 HB3 -0.08 0.02 -0.03 -0.04 3.23 3.09 1i8yA6 TRP 22 HD1 0.01 0.02 -0.13 -0.04 7.22 7.08 1i8yA6 TRP 22 HE1 -0.00 0.02 -0.10 -0.04 10.20 10.08 1i8yA6 TRP 22 HE3 -0.16 -0.02 -0.19 -0.04 7.59 7.18 1i8yA6 TRP 22 HZ2 -0.00 0.01 -0.05 -0.04 7.44 7.36 1i8yA6 TRP 22 HZ3 -0.12 0.09 -0.26 -0.04 7.13 6.80 1i8yA6 TRP 22 HH2 0.03 0.02 -0.04 -0.04 7.19 7.16 1i8yA6 TYR 23 H -0.29 0.30 0.29 -0.55 8.29 8.04 1i8yA6 TYR 23 HA 0.09 0.12 0.67 -0.75 4.56 4.69 1i8yA6 TYR 23 HB2 0.03 0.04 -0.04 -0.04 3.06 3.05 1i8yA6 TYR 23 HB3 0.05 0.07 -0.06 -0.04 2.98 3.00 1i8yA6 TYR 23 HD2 0.03 -0.01 -0.39 -0.04 7.15 6.73 1i8yA6 TYR 23 HE2 0.00 -0.03 -0.08 -0.04 6.85 6.71 1i8yA6 CYS 24 H 0.13 0.18 0.14 -0.55 8.50 8.41 1i8yA6 CYS 24 HA 0.01 0.59 1.09 -0.75 4.58 5.52 1i8yA6 CYS 24 HB2 0.00 -0.01 0.12 -0.04 2.97 3.04 1i8yA6 CYS 24 HB3 -0.02 0.00 -0.15 -0.04 2.97 2.77 1i8yA6 SER 25 H -0.05 0.53 0.30 -0.55 8.46 8.69 1i8yA6 SER 25 HA -0.30 0.25 0.92 -0.75 4.49 4.61 1i8yA6 SER 25 HB2 -0.05 0.11 -0.06 -0.04 3.95 3.92 1i8yA6 SER 25 HB3 -0.97 -0.12 -0.12 -0.04 3.93 2.68 1i8yA6 PRO 26 HA -0.13 0.27 0.67 -0.51 4.44 4.75 1i8yA6 PRO 26 HB2 -0.01 -0.02 0.27 -0.04 2.28 2.48 1i8yA6 PRO 26 HB3 -0.08 0.17 0.11 -0.04 2.02 2.18 1i8yA6 PRO 26 HG2 -0.06 0.01 -0.01 -0.04 2.03 1.93 1i8yA6 PRO 26 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1i8yA6 PRO 26 HD2 -0.98 0.08 0.14 -0.04 3.68 2.88 1i8yA6 PRO 26 HD3 -0.26 0.16 0.14 -0.04 3.65 3.66 1i8yA6 PHE 27 H -0.48 0.18 -0.92 -0.55 8.34 6.57 1i8yA6 PHE 27 HA 0.03 0.13 0.45 -0.75 4.62 4.48 1i8yA6 PHE 27 HB2 0.03 -0.03 0.17 -0.04 3.15 3.27 1i8yA6 PHE 27 HB3 0.02 0.14 0.00 -0.04 3.06 3.19 1i8yA6 PHE 27 HD2 0.03 0.03 -0.21 -0.04 7.28 7.10 1i8yA6 PHE 27 HE2 0.03 0.02 -0.07 -0.04 7.38 7.32 1i8yA6 PHE 27 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1i8yA6 SER 28 H 0.02 0.20 -0.03 -0.55 8.46 8.10 1i8yA6 SER 28 HA 0.06 0.05 0.15 -0.75 4.49 4.00 1i8yA6 SER 28 HB2 0.13 0.21 -0.02 -0.04 3.95 4.23 1i8yA6 SER 28 HB3 0.08 -0.00 0.02 -0.04 3.93 3.99