============================================================================= 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 -3.876 3.994 5.972 -99.200 -91.000 TYR 19 0.840 15.604 -2.298 -2.939 -99.200 -91.000 TRP 22 1.040 4.939 4.626 -0.085 -99.200 -91.000 TRP6 22 1.020 4.247 4.296 2.146 -99.200 -91.000 TYR 23 0.840 4.680 -3.517 -1.510 -99.200 -91.000 PHE 27 1.000 -1.768 -10.565 -0.941 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8yA1 HIS 1 HA -0.05 0.00 0.18 -0.75 4.63 4.01 1i8yA1 HIS 1 HB2 -0.03 0.06 0.04 -0.04 3.26 3.29 1i8yA1 HIS 1 HB3 -0.05 -0.09 -0.09 -0.04 3.20 2.92 1i8yA1 HIS 1 HD2 -0.02 0.04 -0.00 -0.04 6.97 6.94 1i8yA1 HIS 1 HE1 -0.00 -0.00 0.09 -0.04 7.75 7.79 1i8yA1 CYS 2 H 0.22 0.19 0.02 -0.55 8.50 8.38 1i8yA1 CYS 2 HA -0.20 0.19 0.82 -0.75 4.58 4.64 1i8yA1 CYS 2 HB2 -0.15 -0.05 0.13 -0.04 2.97 2.87 1i8yA1 CYS 2 HB3 -0.28 0.10 -0.02 -0.04 2.97 2.72 1i8yA1 ASP 3 H -0.16 0.41 -0.36 -0.55 8.40 7.75 1i8yA1 ASP 3 HA -0.15 0.10 0.91 -0.75 4.63 4.73 1i8yA1 ASP 3 HB2 -0.41 -0.04 -0.11 -0.04 2.71 2.10 1i8yA1 ASP 3 HB3 -0.15 0.08 0.08 -0.04 2.70 2.67 1i8yA1 ALA 4 H -0.11 -0.12 0.09 -0.55 8.40 7.71 1i8yA1 ALA 4 HA -0.06 0.26 0.79 -0.75 4.34 4.57 1i8yA1 ALA 4 HB3 -0.05 0.05 0.00 -0.04 1.41 1.37 1i8yA1 ALA 5 H -0.11 -0.32 0.11 -0.55 8.40 7.53 1i8yA1 ALA 5 HA -0.06 0.24 0.61 -0.75 4.34 4.36 1i8yA1 ALA 5 HB3 -0.10 0.02 -0.03 -0.04 1.41 1.27 1i8yA1 THR 6 H -0.10 -0.24 -0.06 -0.55 8.28 7.34 1i8yA1 THR 6 HA -0.06 0.25 0.70 -0.75 4.39 4.52 1i8yA1 THR 6 HB -0.12 -0.03 -0.00 -0.04 4.32 4.12 1i8yA1 THR 6 HG23 -0.03 0.02 -0.16 -0.04 1.22 1.00 1i8yA1 ILE 7 H -0.10 -0.11 -0.09 -0.55 8.25 7.41 1i8yA1 ILE 7 HA -0.09 0.01 0.43 -0.75 4.18 3.78 1i8yA1 ILE 7 HB -0.04 0.15 0.12 -0.04 1.89 2.08 1i8yA1 ILE 7 HG12 -0.05 0.09 -0.19 -0.04 1.49 1.29 1i8yA1 ILE 7 HG13 -0.07 -0.39 -0.44 -0.04 1.21 0.28 1i8yA1 ILE 7 HG23 -0.05 0.01 -0.05 -0.04 0.93 0.80 1i8yA1 ILE 7 HD13 -0.04 0.05 -0.29 -0.04 0.88 0.56 1i8yA1 CYS 8 H -0.08 0.11 0.10 -0.55 8.50 8.08 1i8yA1 CYS 8 HA -0.02 0.11 0.36 -0.75 4.58 4.28 1i8yA1 CYS 8 HB2 -0.05 0.02 -0.01 -0.04 2.97 2.89 1i8yA1 CYS 8 HB3 -0.02 0.01 -0.13 -0.04 2.97 2.78 1i8yA1 PRO 9 HA -0.01 0.05 0.30 -0.51 4.44 4.26 1i8yA1 PRO 9 HB2 -0.02 0.04 -0.18 -0.04 2.28 2.08 1i8yA1 PRO 9 HB3 -0.01 0.02 0.07 -0.04 2.02 2.06 1i8yA1 PRO 9 HG2 -0.01 0.03 -0.02 -0.04 2.03 2.00 1i8yA1 PRO 9 HG3 -0.00 0.07 0.06 -0.04 2.03 2.11 1i8yA1 PRO 9 HD2 -0.01 0.00 0.04 -0.04 3.68 3.66 1i8yA1 PRO 9 HD3 -0.00 0.18 0.15 -0.04 3.65 3.94 1i8yA1 ASP 10 H -0.01 0.08 0.12 -0.55 8.40 8.04 1i8yA1 ASP 10 HA -0.02 0.05 0.47 -0.75 4.63 4.38 1i8yA1 ASP 10 HB2 -0.01 0.01 0.04 -0.04 2.71 2.72 1i8yA1 ASP 10 HB3 -0.01 0.01 0.13 -0.04 2.70 2.79 1i8yA1 GLY 11 H -0.01 0.13 0.21 -0.55 8.43 8.21 1i8yA1 GLY 11 HA2 -0.00 -0.01 0.32 -0.51 4.01 3.81 1i8yA1 GLY 11 HA3 -0.00 0.09 0.49 -0.51 4.01 4.07 1i8yA1 THR 12 H -0.02 0.25 -0.05 -0.55 8.28 7.92 1i8yA1 THR 12 HA -0.06 0.22 0.83 -0.75 4.39 4.63 1i8yA1 THR 12 HB -0.08 -0.14 -0.34 -0.04 4.32 3.72 1i8yA1 THR 12 HG23 -0.04 -0.01 -0.64 -0.04 1.22 0.49 1i8yA1 THR 13 H -0.07 0.34 0.29 -0.55 8.28 8.28 1i8yA1 THR 13 HA 0.03 0.19 0.97 -0.75 4.39 4.83 1i8yA1 THR 13 HB 0.03 0.05 -0.04 -0.04 4.32 4.31 1i8yA1 THR 13 HG23 -0.04 -0.00 0.07 -0.04 1.22 1.21 1i8yA1 CYS 14 H 0.10 0.16 0.20 -0.55 8.50 8.40 1i8yA1 CYS 14 HA -0.06 0.50 1.14 -0.75 4.58 5.40 1i8yA1 CYS 14 HB2 0.17 0.01 -0.16 -0.04 2.97 2.95 1i8yA1 CYS 14 HB3 0.06 -0.05 -0.14 -0.04 2.97 2.81 1i8yA1 SER 15 H -0.30 0.43 0.32 -0.55 8.46 8.36 1i8yA1 SER 15 HA -0.01 0.13 0.87 -0.75 4.49 4.72 1i8yA1 SER 15 HB2 -0.10 0.03 0.03 -0.04 3.95 3.87 1i8yA1 SER 15 HB3 -0.24 -0.02 -0.02 -0.04 3.93 3.61 1i8yA1 LEU 16 H -0.45 0.12 0.16 -0.55 8.37 7.66 1i8yA1 LEU 16 HA -1.38 0.20 0.67 -0.75 4.35 3.09 1i8yA1 LEU 16 HB2 -1.91 -0.01 0.06 -0.04 1.64 -0.27 1i8yA1 LEU 16 HB3 -0.51 -0.01 0.11 -0.04 1.64 1.19 1i8yA1 LEU 16 HG -0.37 0.14 -0.23 -0.04 1.64 1.14 1i8yA1 LEU 16 HD13 -0.92 -0.04 -0.03 -0.04 0.93 -0.10 1i8yA1 LEU 16 HD23 -0.10 -0.00 -0.05 -0.04 0.89 0.69 1i8yA1 SER 17 H -0.39 0.35 0.40 -0.55 8.46 8.28 1i8yA1 SER 17 HA -0.01 0.26 0.78 -0.75 4.49 4.77 1i8yA1 SER 17 HB2 0.16 0.20 0.22 -0.04 3.95 4.48 1i8yA1 SER 17 HB3 0.08 -0.30 0.11 -0.04 3.93 3.79 1i8yA1 PRO 18 HA -0.05 0.12 0.37 -0.51 4.44 4.36 1i8yA1 PRO 18 HB2 -0.08 0.05 0.04 -0.04 2.28 2.25 1i8yA1 PRO 18 HB3 -0.03 0.05 0.13 -0.04 2.02 2.13 1i8yA1 PRO 18 HG2 0.20 0.03 0.03 -0.04 2.03 2.25 1i8yA1 PRO 18 HG3 0.06 0.07 0.08 -0.04 2.03 2.20 1i8yA1 PRO 18 HD2 0.10 0.07 0.25 -0.04 3.68 4.05 1i8yA1 PRO 18 HD3 0.03 0.21 0.21 -0.04 3.65 4.06 1i8yA1 TYR 19 H 0.16 -0.09 -0.65 -0.55 8.29 7.16 1i8yA1 TYR 19 HA -0.02 0.22 0.75 -0.75 4.56 4.75 1i8yA1 TYR 19 HB2 -0.03 -0.08 -0.00 -0.04 3.06 2.91 1i8yA1 TYR 19 HB3 -0.02 0.05 -0.06 -0.04 2.98 2.91 1i8yA1 TYR 19 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.02 1i8yA1 TYR 19 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1i8yA1 GLY 20 H 0.01 0.06 -0.10 -0.55 8.43 7.86 1i8yA1 GLY 20 HA2 -0.07 0.06 0.28 -0.51 4.01 3.77 1i8yA1 GLY 20 HA3 0.03 0.22 0.87 -0.51 4.01 4.62 1i8yA1 VAL 21 H -0.09 -0.04 0.24 -0.55 8.24 7.80 1i8yA1 VAL 21 HA 0.10 0.26 0.94 -0.75 4.13 4.67 1i8yA1 VAL 21 HB 0.10 -0.04 -0.02 -0.04 2.12 2.11 1i8yA1 VAL 21 HG13 0.11 -0.00 -0.00 -0.04 0.97 1.04 1i8yA1 VAL 21 HG23 0.04 -0.02 -0.35 -0.04 0.95 0.58 1i8yA1 TRP 22 H 0.31 0.23 0.15 -0.55 7.97 8.12 1i8yA1 TRP 22 HA -0.00 0.28 0.98 -0.75 4.62 5.13 1i8yA1 TRP 22 HB2 0.03 0.02 0.09 -0.04 3.23 3.33 1i8yA1 TRP 22 HB3 -0.01 -0.01 -0.08 -0.04 3.23 3.08 1i8yA1 TRP 22 HD1 0.03 0.04 -0.13 -0.04 7.22 7.12 1i8yA1 TRP 22 HE1 0.02 0.04 -0.13 -0.04 10.20 10.10 1i8yA1 TRP 22 HE3 -0.05 -0.03 -0.30 -0.04 7.59 7.17 1i8yA1 TRP 22 HZ2 0.01 0.03 -0.07 -0.04 7.44 7.37 1i8yA1 TRP 22 HZ3 -0.02 0.04 -0.15 -0.04 7.13 6.96 1i8yA1 TRP 22 HH2 -0.01 0.03 -0.05 -0.04 7.19 7.13 1i8yA1 TYR 23 H -0.19 0.34 0.25 -0.55 8.29 8.14 1i8yA1 TYR 23 HA 0.09 0.16 0.80 -0.75 4.56 4.85 1i8yA1 TYR 23 HB2 0.02 0.07 0.02 -0.04 3.06 3.14 1i8yA1 TYR 23 HB3 0.04 0.05 -0.11 -0.04 2.98 2.91 1i8yA1 TYR 23 HD2 -0.00 -0.04 -0.30 -0.04 7.15 6.77 1i8yA1 TYR 23 HE2 -0.03 -0.03 -0.06 -0.04 6.85 6.69 1i8yA1 CYS 24 H 0.12 0.19 0.16 -0.55 8.50 8.43 1i8yA1 CYS 24 HA -0.04 0.47 1.03 -0.75 4.58 5.29 1i8yA1 CYS 24 HB2 -0.01 0.03 -0.14 -0.04 2.97 2.80 1i8yA1 CYS 24 HB3 -0.02 -0.03 -0.33 -0.04 2.97 2.55 1i8yA1 SER 25 H -0.14 0.42 0.31 -0.55 8.46 8.51 1i8yA1 SER 25 HA -0.30 0.27 0.87 -0.75 4.49 4.58 1i8yA1 SER 25 HB2 -2.05 0.04 0.01 -0.04 3.95 1.90 1i8yA1 SER 25 HB3 -0.32 0.09 -0.15 -0.04 3.93 3.51 1i8yA1 PRO 26 HA -0.08 0.32 0.54 -0.51 4.44 4.72 1i8yA1 PRO 26 HB2 0.07 0.02 0.13 -0.04 2.28 2.46 1i8yA1 PRO 26 HB3 0.00 0.12 0.09 -0.04 2.02 2.19 1i8yA1 PRO 26 HG2 0.07 0.04 0.05 -0.04 2.03 2.14 1i8yA1 PRO 26 HG3 -0.02 0.04 0.00 -0.04 2.03 2.01 1i8yA1 PRO 26 HD2 -0.23 0.12 0.11 -0.04 3.68 3.65 1i8yA1 PRO 26 HD3 -0.17 0.17 0.22 -0.04 3.65 3.82 1i8yA1 PHE 27 H -0.68 0.00 -0.93 -0.55 8.34 6.18 1i8yA1 PHE 27 HA 0.02 0.22 0.72 -0.75 4.62 4.82 1i8yA1 PHE 27 HB2 0.02 0.03 0.18 -0.04 3.15 3.34 1i8yA1 PHE 27 HB3 0.02 0.06 -0.06 -0.04 3.06 3.04 1i8yA1 PHE 27 HD2 0.03 0.08 -0.14 -0.04 7.28 7.21 1i8yA1 PHE 27 HE2 0.04 0.02 -0.04 -0.04 7.38 7.36 1i8yA1 PHE 27 HZ 0.05 0.01 -0.03 -0.04 7.32 7.31 1i8yA1 SER 28 H -0.07 0.22 -0.09 -0.55 8.46 7.98 1i8yA1 SER 28 HA -0.02 0.03 0.19 -0.75 4.49 3.94 1i8yA1 SER 28 HB2 0.08 0.18 0.04 -0.04 3.95 4.21 1i8yA1 SER 28 HB3 0.04 -0.01 0.03 -0.04 3.93 3.94