============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 19 0.840 3.798 -1.256 -11.935 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bonA9 GLY 1 HA2 -0.00 -0.06 0.16 -0.51 4.01 3.60 1bonA9 GLY 1 HA3 0.04 0.07 0.18 -0.51 4.01 3.80 1bonA9 ILE 2 H -0.21 0.30 0.13 -0.55 8.25 7.92 1bonA9 ILE 2 HA -0.14 0.21 0.63 -0.75 4.18 4.13 1bonA9 ILE 2 HB -1.88 0.08 0.10 -0.04 1.89 0.15 1bonA9 ILE 2 HG12 -0.20 -0.04 -0.25 -0.04 1.49 0.96 1bonA9 ILE 2 HG13 -0.20 -0.02 0.09 -0.04 1.21 1.04 1bonA9 ILE 2 HG23 -0.34 0.01 0.10 -0.04 0.93 0.66 1bonA9 ILE 2 HD13 -0.26 0.01 0.02 -0.04 0.88 0.60 1bonA9 VAL 3 H -0.08 0.15 -0.09 -0.55 8.24 7.66 1bonA9 VAL 3 HA -0.04 0.10 0.55 -0.75 4.13 3.99 1bonA9 VAL 3 HB -0.04 0.05 0.10 -0.04 2.12 2.19 1bonA9 VAL 3 HG13 -0.03 -0.04 0.05 -0.04 0.97 0.91 1bonA9 VAL 3 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.78 1bonA9 ASP 4 H -0.01 0.17 -0.25 -0.55 8.40 7.76 1bonA9 ASP 4 HA 0.01 0.11 0.47 -0.75 4.63 4.46 1bonA9 ASP 4 HB2 0.01 0.05 0.15 -0.04 2.71 2.88 1bonA9 ASP 4 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 1bonA9 GLU 5 H 0.01 -0.08 -1.51 -0.55 8.60 6.48 1bonA9 GLU 5 HA 0.04 0.19 0.87 -0.75 4.29 4.64 1bonA9 GLU 5 HB2 0.13 0.05 -0.07 -0.04 2.09 2.15 1bonA9 GLU 5 HB3 0.11 0.12 0.09 -0.04 1.99 2.27 1bonA9 GLU 5 HG2 0.17 -0.04 -0.00 -0.04 2.34 2.43 1bonA9 GLU 5 HG3 0.08 0.15 -0.01 -0.04 2.34 2.52 1bonA9 CYS 6 H 0.01 0.17 0.17 -0.55 8.50 8.31 1bonA9 CYS 6 HA 0.02 0.53 0.78 -0.75 4.58 5.16 1bonA9 CYS 6 HB2 -0.01 -0.06 0.13 -0.04 2.97 2.99 1bonA9 CYS 6 HB3 0.01 -0.06 0.02 -0.04 2.97 2.90 1bonA9 CYS 7 H -0.00 0.38 0.24 -0.55 8.50 8.57 1bonA9 CYS 7 HA 0.00 0.08 0.42 -0.75 4.58 4.33 1bonA9 CYS 7 HB2 -0.01 -0.08 0.14 -0.04 2.97 2.99 1bonA9 CYS 7 HB3 -0.00 0.06 0.04 -0.04 2.97 3.03 1bonA9 LEU 8 H 0.01 -0.04 -0.62 -0.55 8.37 7.17 1bonA9 LEU 8 HA 0.01 0.12 0.68 -0.75 4.35 4.41 1bonA9 LEU 8 HB2 0.01 -0.03 -0.37 -0.04 1.64 1.21 1bonA9 LEU 8 HB3 0.01 0.02 -0.12 -0.04 1.64 1.51 1bonA9 LEU 8 HG 0.01 0.02 -0.07 -0.04 1.64 1.55 1bonA9 LEU 8 HD13 0.00 0.02 -0.26 -0.04 0.93 0.66 1bonA9 LEU 8 HD23 0.01 0.03 0.02 -0.04 0.89 0.91 1bonA9 ARG 9 H 0.02 0.21 -0.31 -0.55 8.46 7.82 1bonA9 ARG 9 HA 0.01 0.08 0.67 -0.75 4.34 4.35 1bonA9 ARG 9 HB2 0.02 0.02 0.06 -0.04 1.90 1.96 1bonA9 ARG 9 HB3 0.01 -0.05 0.06 -0.04 1.80 1.77 1bonA9 ARG 9 HG2 0.01 -0.11 -0.48 -0.04 1.67 1.06 1bonA9 ARG 9 HG3 0.02 0.17 0.05 -0.04 1.67 1.88 1bonA9 ARG 9 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 1bonA9 ARG 9 HD3 0.02 0.01 0.01 -0.04 3.22 3.22 1bonA9 PRO 10 HA 0.01 0.00 0.39 -0.51 4.44 4.34 1bonA9 PRO 10 HB2 0.01 0.03 -0.02 -0.04 2.28 2.27 1bonA9 PRO 10 HB3 0.01 -0.08 0.17 -0.04 2.02 2.08 1bonA9 PRO 10 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1bonA9 PRO 10 HG3 0.01 0.03 0.11 -0.04 2.03 2.13 1bonA9 PRO 10 HD2 0.01 0.11 0.22 -0.04 3.68 3.99 1bonA9 PRO 10 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1bonA9 CYS 11 H 0.02 -0.22 0.22 -0.55 8.50 7.98 1bonA9 CYS 11 HA 0.05 0.15 0.39 -0.75 4.58 4.42 1bonA9 CYS 11 HB2 0.03 0.06 -0.28 -0.04 2.97 2.74 1bonA9 CYS 11 HB3 0.04 -0.11 0.03 -0.04 2.97 2.89 1bonA9 SER 12 H 0.02 -0.14 0.17 -0.55 8.46 7.97 1bonA9 SER 12 HA 0.02 0.05 0.45 -0.75 4.49 4.24 1bonA9 SER 12 HB2 0.01 0.04 0.14 -0.04 3.95 4.10 1bonA9 SER 12 HB3 0.01 -0.04 -0.03 -0.04 3.93 3.83 1bonA9 VAL 13 H 0.02 0.17 0.22 -0.55 8.24 8.09 1bonA9 VAL 13 HA 0.02 0.06 0.50 -0.75 4.13 3.96 1bonA9 VAL 13 HB 0.01 0.03 0.19 -0.04 2.12 2.31 1bonA9 VAL 13 HG13 0.01 -0.02 -0.10 -0.04 0.97 0.82 1bonA9 VAL 13 HG23 0.01 0.02 0.08 -0.04 0.95 1.01 1bonA9 ASP 14 H 0.01 0.06 -0.37 -0.55 8.40 7.55 1bonA9 ASP 14 HA 0.00 0.03 0.33 -0.75 4.63 4.23 1bonA9 ASP 14 HB2 0.00 -0.04 0.03 -0.04 2.71 2.66 1bonA9 ASP 14 HB3 -0.01 0.06 0.04 -0.04 2.70 2.75 1bonA9 VAL 15 H 0.02 0.28 -1.09 -0.55 8.24 6.90 1bonA9 VAL 15 HA -0.03 0.19 0.85 -0.75 4.13 4.39 1bonA9 VAL 15 HB 0.05 0.13 -0.23 -0.04 2.12 2.03 1bonA9 VAL 15 HG13 0.08 0.02 -0.01 -0.04 0.97 1.02 1bonA9 VAL 15 HG23 0.01 -0.06 -0.30 -0.04 0.95 0.56 1bonA9 LEU 16 H 0.05 0.32 0.13 -0.55 8.37 8.32 1bonA9 LEU 16 HA 0.26 0.19 0.84 -0.75 4.35 4.88 1bonA9 LEU 16 HB2 0.05 -0.03 0.14 -0.04 1.64 1.76 1bonA9 LEU 16 HB3 0.06 0.01 0.08 -0.04 1.64 1.75 1bonA9 LEU 16 HG 0.06 0.20 -0.02 -0.04 1.64 1.85 1bonA9 LEU 16 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 1bonA9 LEU 16 HD23 0.10 0.00 -0.11 -0.04 0.89 0.85 1bonA9 LEU 17 H 0.04 0.69 0.26 -0.55 8.37 8.82 1bonA9 LEU 17 HA 0.03 0.11 0.51 -0.75 4.35 4.25 1bonA9 LEU 17 HB2 0.01 -0.01 0.08 -0.04 1.64 1.69 1bonA9 LEU 17 HB3 0.02 0.07 0.10 -0.04 1.64 1.79 1bonA9 LEU 17 HG -0.00 0.06 -0.23 -0.04 1.64 1.43 1bonA9 LEU 17 HD13 0.00 0.00 -0.10 -0.04 0.93 0.80 1bonA9 LEU 17 HD23 0.00 -0.03 -0.11 -0.04 0.89 0.72 1bonA9 SER 18 H 0.02 -0.03 -1.01 -0.55 8.46 6.89 1bonA9 SER 18 HA -0.04 0.13 0.39 -0.75 4.49 4.21 1bonA9 SER 18 HB2 -0.07 0.18 -0.09 -0.04 3.95 3.93 1bonA9 SER 18 HB3 -0.21 0.13 -0.11 -0.04 3.93 3.70 1bonA9 TYR 19 H 0.10 0.15 -0.35 -0.55 8.29 7.64 1bonA9 TYR 19 HA 0.00 0.09 0.45 -0.75 4.56 4.35 1bonA9 TYR 19 HB2 0.00 0.07 0.14 -0.04 3.06 3.22 1bonA9 TYR 19 HB3 0.00 -0.02 -0.01 -0.04 2.98 2.91 1bonA9 TYR 19 HD2 0.00 0.03 0.13 -0.04 7.15 7.27 1bonA9 TYR 19 HE2 0.00 0.01 -0.05 -0.04 6.85 6.77 1bonA9 CYS 20 H 0.09 0.14 -0.58 -0.55 8.50 7.60 1bonA9 CYS 20 HA 0.06 0.02 0.11 -0.75 4.58 4.01 1bonA9 CYS 20 HB2 0.03 0.22 -0.05 -0.04 2.97 3.13 1bonA9 CYS 20 HB3 0.02 -0.02 0.02 -0.04 2.97 2.94