============================================================================= 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 0.248 5.239 5.136 -99.200 -91.000 TYR 19 0.840 14.793 -3.351 -3.312 -99.200 -91.000 TRP 22 1.040 4.603 3.957 0.373 -99.200 -91.000 TRP6 22 1.020 3.729 3.530 2.523 -99.200 -91.000 TYR 23 0.840 4.633 -3.957 -1.549 -99.200 -91.000 PHE 27 1.000 -2.121 -8.565 1.883 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i8yA2 HIS 1 HA -1.92 -0.05 0.12 -0.75 4.63 2.03 1i8yA2 HIS 1 HB2 -0.20 0.02 0.00 -0.04 3.26 3.05 1i8yA2 HIS 1 HB3 -0.24 0.00 -0.12 -0.04 3.20 2.80 1i8yA2 HIS 1 HD2 -0.05 0.01 -0.07 -0.04 6.97 6.82 1i8yA2 HIS 1 HE1 0.13 0.09 0.09 -0.04 7.75 8.02 1i8yA2 CYS 2 H -0.78 0.16 0.02 -0.55 8.50 7.34 1i8yA2 CYS 2 HA -0.35 0.08 0.74 -0.75 4.58 4.29 1i8yA2 CYS 2 HB2 -0.26 0.03 0.26 -0.04 2.97 2.96 1i8yA2 CYS 2 HB3 -0.20 -0.11 0.07 -0.04 2.97 2.69 1i8yA2 ASP 3 H -0.26 0.39 0.01 -0.55 8.40 7.99 1i8yA2 ASP 3 HA -0.18 0.03 0.59 -0.75 4.63 4.31 1i8yA2 ASP 3 HB2 -0.36 0.06 -0.36 -0.04 2.71 2.02 1i8yA2 ASP 3 HB3 -0.16 0.06 -0.04 -0.04 2.70 2.53 1i8yA2 ALA 4 H -0.10 0.15 0.08 -0.55 8.40 7.98 1i8yA2 ALA 4 HA -0.06 0.04 0.29 -0.75 4.34 3.85 1i8yA2 ALA 4 HB3 -0.05 0.07 0.04 -0.04 1.41 1.42 1i8yA2 ALA 5 H -0.09 -0.14 -0.25 -0.55 8.40 7.36 1i8yA2 ALA 5 HA -0.06 0.14 0.48 -0.75 4.34 4.15 1i8yA2 ALA 5 HB3 -0.09 0.04 -0.06 -0.04 1.41 1.26 1i8yA2 THR 6 H -0.12 -0.11 0.03 -0.55 8.28 7.53 1i8yA2 THR 6 HA -0.06 0.29 0.92 -0.75 4.39 4.79 1i8yA2 THR 6 HB -0.14 -0.19 0.05 -0.04 4.32 4.00 1i8yA2 THR 6 HG23 -0.05 0.04 -0.15 -0.04 1.22 1.02 1i8yA2 ILE 7 H -0.13 -0.10 -0.00 -0.55 8.25 7.46 1i8yA2 ILE 7 HA -0.09 -0.02 0.33 -0.75 4.18 3.64 1i8yA2 ILE 7 HB -0.05 0.27 0.14 -0.04 1.89 2.21 1i8yA2 ILE 7 HG12 -0.08 -0.04 -0.06 -0.04 1.49 1.27 1i8yA2 ILE 7 HG13 -0.08 -0.30 -0.51 -0.04 1.21 0.29 1i8yA2 ILE 7 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.77 1i8yA2 ILE 7 HD13 -0.05 0.03 -0.12 -0.04 0.88 0.70 1i8yA2 CYS 8 H -0.06 0.03 0.06 -0.55 8.50 7.99 1i8yA2 CYS 8 HA -0.01 0.14 0.45 -0.75 4.58 4.42 1i8yA2 CYS 8 HB2 -0.01 -0.03 -0.01 -0.04 2.97 2.88 1i8yA2 CYS 8 HB3 0.01 0.08 -0.13 -0.04 2.97 2.89 1i8yA2 PRO 9 HA -0.01 0.01 0.32 -0.51 4.44 4.25 1i8yA2 PRO 9 HB2 -0.02 0.02 -0.12 -0.04 2.28 2.12 1i8yA2 PRO 9 HB3 -0.01 0.03 0.07 -0.04 2.02 2.06 1i8yA2 PRO 9 HG2 0.00 0.05 0.02 -0.04 2.03 2.06 1i8yA2 PRO 9 HG3 -0.00 0.06 0.07 -0.04 2.03 2.12 1i8yA2 PRO 9 HD2 0.01 0.03 0.08 -0.04 3.68 3.76 1i8yA2 PRO 9 HD3 0.01 0.16 0.16 -0.04 3.65 3.94 1i8yA2 ASP 10 H -0.02 0.07 0.14 -0.55 8.40 8.05 1i8yA2 ASP 10 HA -0.02 0.07 0.49 -0.75 4.63 4.41 1i8yA2 ASP 10 HB2 -0.02 0.00 0.06 -0.04 2.71 2.72 1i8yA2 ASP 10 HB3 -0.02 0.02 0.14 -0.04 2.70 2.80 1i8yA2 GLY 11 H -0.03 0.15 0.20 -0.55 8.43 8.20 1i8yA2 GLY 11 HA2 -0.03 -0.00 0.33 -0.51 4.01 3.79 1i8yA2 GLY 11 HA3 -0.04 0.10 0.54 -0.51 4.01 4.11 1i8yA2 THR 12 H -0.05 0.31 -0.20 -0.55 8.28 7.79 1i8yA2 THR 12 HA -0.20 0.18 0.79 -0.75 4.39 4.41 1i8yA2 THR 12 HB -0.12 -0.14 -0.33 -0.04 4.32 3.70 1i8yA2 THR 12 HG23 -0.06 0.04 -0.50 -0.04 1.22 0.65 1i8yA2 THR 13 H -0.19 0.24 0.19 -0.55 8.28 7.97 1i8yA2 THR 13 HA 0.04 0.19 0.96 -0.75 4.39 4.82 1i8yA2 THR 13 HB 0.04 0.03 -0.05 -0.04 4.32 4.30 1i8yA2 THR 13 HG23 0.08 0.01 0.02 -0.04 1.22 1.28 1i8yA2 CYS 14 H 0.17 0.17 0.16 -0.55 8.50 8.46 1i8yA2 CYS 14 HA 0.19 0.57 1.04 -0.75 4.58 5.63 1i8yA2 CYS 14 HB2 0.50 -0.02 -0.16 -0.04 2.97 3.25 1i8yA2 CYS 14 HB3 0.18 -0.01 -0.25 -0.04 2.97 2.85 1i8yA2 SER 15 H -0.06 0.38 0.29 -0.55 8.46 8.52 1i8yA2 SER 15 HA -0.06 0.17 0.97 -0.75 4.49 4.82 1i8yA2 SER 15 HB2 -0.14 0.01 -0.06 -0.04 3.95 3.72 1i8yA2 SER 15 HB3 -0.06 0.02 0.06 -0.04 3.93 3.91 1i8yA2 LEU 16 H -0.68 0.14 0.14 -0.55 8.37 7.43 1i8yA2 LEU 16 HA -1.38 0.20 0.67 -0.75 4.35 3.08 1i8yA2 LEU 16 HB2 -1.18 -0.03 0.12 -0.04 1.64 0.51 1i8yA2 LEU 16 HB3 -0.51 0.02 0.07 -0.04 1.64 1.18 1i8yA2 LEU 16 HG -1.64 -0.01 -0.11 -0.04 1.64 -0.16 1i8yA2 LEU 16 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.81 1i8yA2 LEU 16 HD23 -0.36 0.00 -0.08 -0.04 0.89 0.41 1i8yA2 SER 17 H -0.50 0.57 0.42 -0.55 8.46 8.41 1i8yA2 SER 17 HA -0.05 0.17 0.53 -0.75 4.49 4.39 1i8yA2 SER 17 HB2 0.25 0.08 0.15 -0.04 3.95 4.39 1i8yA2 SER 17 HB3 0.06 0.17 0.23 -0.04 3.93 4.36 1i8yA2 PRO 18 HA -0.06 0.12 0.34 -0.51 4.44 4.33 1i8yA2 PRO 18 HB2 -0.09 0.05 0.01 -0.04 2.28 2.21 1i8yA2 PRO 18 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 1i8yA2 PRO 18 HG2 0.17 0.01 0.04 -0.04 2.03 2.22 1i8yA2 PRO 18 HG3 0.04 0.06 0.08 -0.04 2.03 2.17 1i8yA2 PRO 18 HD2 0.12 0.05 0.25 -0.04 3.68 4.06 1i8yA2 PRO 18 HD3 0.02 0.19 0.20 -0.04 3.65 4.03 1i8yA2 TYR 19 H 0.19 -0.11 -0.71 -0.55 8.29 7.10 1i8yA2 TYR 19 HA -0.02 0.18 0.65 -0.75 4.56 4.62 1i8yA2 TYR 19 HB2 0.01 -0.10 0.03 -0.04 3.06 2.95 1i8yA2 TYR 19 HB3 0.00 0.05 -0.11 -0.04 2.98 2.89 1i8yA2 TYR 19 HD2 0.01 -0.02 -0.04 -0.04 7.15 7.05 1i8yA2 TYR 19 HE2 0.00 0.00 -0.03 -0.04 6.85 6.78 1i8yA2 GLY 20 H 0.04 -0.10 -0.01 -0.55 8.43 7.80 1i8yA2 GLY 20 HA2 -0.07 0.07 0.23 -0.51 4.01 3.74 1i8yA2 GLY 20 HA3 0.03 0.23 0.92 -0.51 4.01 4.68 1i8yA2 VAL 21 H -0.10 -0.04 0.25 -0.55 8.24 7.80 1i8yA2 VAL 21 HA 0.09 0.26 0.91 -0.75 4.13 4.64 1i8yA2 VAL 21 HB 0.07 0.05 -0.14 -0.04 2.12 2.06 1i8yA2 VAL 21 HG13 0.13 -0.02 -0.04 -0.04 0.97 0.99 1i8yA2 VAL 21 HG23 0.14 -0.04 -0.01 -0.04 0.95 1.01 1i8yA2 TRP 22 H 0.26 0.22 0.12 -0.55 7.97 8.02 1i8yA2 TRP 22 HA -0.26 0.34 0.95 -0.75 4.62 4.90 1i8yA2 TRP 22 HB2 -0.01 0.01 0.07 -0.04 3.23 3.26 1i8yA2 TRP 22 HB3 -0.03 -0.03 -0.13 -0.04 3.23 3.00 1i8yA2 TRP 22 HD1 -0.00 0.01 -0.15 -0.04 7.22 7.04 1i8yA2 TRP 22 HE1 0.00 0.06 -0.12 -0.04 10.20 10.09 1i8yA2 TRP 22 HE3 0.01 -0.06 -0.45 -0.04 7.59 7.05 1i8yA2 TRP 22 HZ2 -0.04 0.05 -0.04 -0.04 7.44 7.37 1i8yA2 TRP 22 HZ3 0.03 0.21 0.00 -0.04 7.13 7.33 1i8yA2 TRP 22 HH2 -0.31 0.01 0.00 -0.04 7.19 6.86 1i8yA2 TYR 23 H -0.54 0.34 0.25 -0.55 8.29 7.79 1i8yA2 TYR 23 HA 0.12 0.19 0.96 -0.75 4.56 5.08 1i8yA2 TYR 23 HB2 0.08 0.06 -0.03 -0.04 3.06 3.12 1i8yA2 TYR 23 HB3 0.06 0.02 -0.07 -0.04 2.98 2.96 1i8yA2 TYR 23 HD2 0.06 -0.00 -0.14 -0.04 7.15 7.04 1i8yA2 TYR 23 HE2 0.01 -0.05 0.00 -0.04 6.85 6.78 1i8yA2 CYS 24 H 0.20 0.20 0.15 -0.55 8.50 8.50 1i8yA2 CYS 24 HA 0.15 0.55 1.04 -0.75 4.58 5.58 1i8yA2 CYS 24 HB2 0.03 0.03 -0.17 -0.04 2.97 2.82 1i8yA2 CYS 24 HB3 0.06 -0.01 -0.37 -0.04 2.97 2.61 1i8yA2 SER 25 H -0.04 0.33 0.23 -0.55 8.46 8.43 1i8yA2 SER 25 HA -0.01 0.20 0.74 -0.75 4.49 4.66 1i8yA2 SER 25 HB2 0.26 -0.05 -0.21 -0.04 3.95 3.91 1i8yA2 SER 25 HB3 0.33 -0.03 -0.11 -0.04 3.93 4.09 1i8yA2 PRO 26 HA -0.29 0.23 0.63 -0.51 4.44 4.50 1i8yA2 PRO 26 HB2 -0.05 0.01 0.10 -0.04 2.28 2.30 1i8yA2 PRO 26 HB3 -0.08 0.09 -0.01 -0.04 2.02 1.98 1i8yA2 PRO 26 HG2 -0.01 0.00 0.17 -0.04 2.03 2.15 1i8yA2 PRO 26 HG3 -0.03 0.04 0.06 -0.04 2.03 2.07 1i8yA2 PRO 26 HD2 -0.00 0.08 0.17 -0.04 3.68 3.88 1i8yA2 PRO 26 HD3 -0.04 0.13 0.10 -0.04 3.65 3.80 1i8yA2 PHE 27 H -0.69 0.30 0.33 -0.55 8.34 7.73 1i8yA2 PHE 27 HA 0.02 0.18 0.80 -0.75 4.62 4.86 1i8yA2 PHE 27 HB2 0.02 -0.11 0.10 -0.04 3.15 3.11 1i8yA2 PHE 27 HB3 0.02 0.05 -0.10 -0.04 3.06 2.99 1i8yA2 PHE 27 HD2 0.03 -0.01 -0.28 -0.04 7.28 6.97 1i8yA2 PHE 27 HE2 0.07 -0.04 -0.01 -0.04 7.38 7.36 1i8yA2 PHE 27 HZ 0.09 -0.02 0.02 -0.04 7.32 7.37 1i8yA2 SER 28 H 0.23 0.14 0.06 -0.55 8.46 8.34 1i8yA2 SER 28 HA 0.11 0.04 0.21 -0.75 4.49 4.09 1i8yA2 SER 28 HB2 0.25 -0.04 -0.15 -0.04 3.95 3.97 1i8yA2 SER 28 HB3 0.21 0.19 0.06 -0.04 3.93 4.34