============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 2 0.840 -4.816 -0.901 10.256 -99.200 -91.000 PHE 26 1.000 -6.126 2.703 2.682 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ab9A1 GLY 1 HA2 0.01 -0.04 0.17 -0.51 4.01 3.64 2ab9A1 GLY 1 HA3 0.02 -0.03 0.13 -0.51 4.01 3.62 2ab9A1 TYR 2 H 0.35 0.21 0.08 -0.55 8.29 8.37 2ab9A1 TYR 2 HA -0.03 0.01 0.52 -0.75 4.56 4.30 2ab9A1 TYR 2 HB2 -0.07 0.00 0.15 -0.04 3.06 3.10 2ab9A1 TYR 2 HB3 -0.07 -0.00 -0.02 -0.04 2.98 2.85 2ab9A1 TYR 2 HD2 -0.06 -0.04 0.05 -0.04 7.15 7.06 2ab9A1 TYR 2 HE2 -0.04 -0.04 -0.07 -0.04 6.85 6.65 2ab9A1 LYS 3 H -0.00 0.13 0.21 -0.55 8.42 8.20 2ab9A1 LYS 3 HA 0.02 0.05 0.59 -0.75 4.32 4.22 2ab9A1 LYS 3 HB2 -0.01 0.03 0.15 -0.04 1.87 1.99 2ab9A1 LYS 3 HB3 -0.00 -0.03 0.03 -0.04 1.79 1.75 2ab9A1 LYS 3 HG2 -0.01 -0.02 0.01 -0.04 1.46 1.40 2ab9A1 LYS 3 HG3 -0.02 0.12 0.09 -0.04 1.46 1.60 2ab9A1 LYS 3 HD2 -0.02 -0.01 0.02 -0.04 1.69 1.64 2ab9A1 LYS 3 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 2ab9A1 LYS 3 HE2 -0.01 0.09 -0.02 -0.04 2.99 3.01 2ab9A1 LYS 3 HE3 -0.01 -0.04 0.00 -0.04 2.99 2.90 2ab9A1 THR 4 H 0.01 0.14 0.18 -0.55 8.28 8.07 2ab9A1 THR 4 HA 0.01 0.09 0.40 -0.75 4.39 4.13 2ab9A1 THR 4 HB 0.00 -0.04 0.07 -0.04 4.32 4.32 2ab9A1 THR 4 HG23 0.00 -0.00 0.01 -0.04 1.22 1.18 2ab9A1 SER 5 H 0.00 -0.01 -0.09 -0.55 8.46 7.82 2ab9A1 SER 5 HA 0.00 0.03 0.51 -0.75 4.49 4.28 2ab9A1 SER 5 HB2 -0.00 0.02 0.02 -0.04 3.95 3.95 2ab9A1 SER 5 HB3 -0.00 0.04 0.04 -0.04 3.93 3.97 2ab9A1 ILE 6 H 0.00 0.06 0.15 -0.55 8.25 7.91 2ab9A1 ILE 6 HA -0.00 0.12 0.34 -0.75 4.18 3.88 2ab9A1 ILE 6 HB 0.00 0.05 0.09 -0.04 1.89 1.99 2ab9A1 ILE 6 HG12 -0.00 0.00 -0.05 -0.04 1.49 1.40 2ab9A1 ILE 6 HG13 -0.00 -0.08 -0.15 -0.04 1.21 0.93 2ab9A1 ILE 6 HG23 -0.00 -0.02 0.01 -0.04 0.93 0.89 2ab9A1 ILE 6 HD13 -0.00 0.01 -0.06 -0.04 0.88 0.79 2ab9A1 SER 7 H -0.01 0.19 0.06 -0.55 8.46 8.16 2ab9A1 SER 7 HA -0.01 0.12 0.65 -0.75 4.49 4.50 2ab9A1 SER 7 HB2 -0.02 0.01 0.18 -0.04 3.95 4.08 2ab9A1 SER 7 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.93 2ab9A1 THR 8 H -0.01 0.18 -0.08 -0.55 8.28 7.83 2ab9A1 THR 8 HA -0.01 0.23 0.41 -0.75 4.39 4.27 2ab9A1 THR 8 HB -0.00 0.05 0.09 -0.04 4.32 4.41 2ab9A1 THR 8 HG23 -0.00 -0.00 -0.39 -0.04 1.22 0.78 2ab9A1 ILE 9 H -0.01 0.63 0.26 -0.55 8.25 8.58 2ab9A1 ILE 9 HA -0.01 0.07 0.36 -0.75 4.18 3.85 2ab9A1 ILE 9 HB -0.02 -0.04 0.11 -0.04 1.89 1.91 2ab9A1 ILE 9 HG12 -0.02 0.26 0.09 -0.04 1.49 1.78 2ab9A1 ILE 9 HG13 -0.02 -0.01 0.05 -0.04 1.21 1.20 2ab9A1 ILE 9 HG23 -0.01 -0.00 0.01 -0.04 0.93 0.89 2ab9A1 ILE 9 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.74 2ab9A1 THR 10 H -0.01 -0.01 -0.14 -0.55 8.28 7.57 2ab9A1 THR 10 HA -0.01 0.18 0.60 -0.75 4.39 4.40 2ab9A1 THR 10 HB -0.01 -0.05 0.02 -0.04 4.32 4.23 2ab9A1 THR 10 HG23 -0.01 -0.00 -0.04 -0.04 1.22 1.13 2ab9A1 ILE 11 H -0.01 0.09 0.17 -0.55 8.25 7.94 2ab9A1 ILE 11 HA -0.00 0.22 0.90 -0.75 4.18 4.54 2ab9A1 ILE 11 HB -0.00 0.06 -0.00 -0.04 1.89 1.91 2ab9A1 ILE 11 HG12 -0.01 -0.06 0.01 -0.04 1.49 1.39 2ab9A1 ILE 11 HG13 -0.01 0.00 -0.17 -0.04 1.21 0.99 2ab9A1 ILE 11 HG23 -0.00 0.02 -0.21 -0.04 0.93 0.70 2ab9A1 ILE 11 HD13 -0.00 0.02 -0.09 -0.04 0.88 0.77 2ab9A1 GLU 12 H -0.00 0.19 0.12 -0.55 8.60 8.35 2ab9A1 GLU 12 HA -0.00 0.07 0.73 -0.75 4.29 4.33 2ab9A1 GLU 12 HB2 -0.00 0.01 0.04 -0.04 2.09 2.10 2ab9A1 GLU 12 HB3 -0.00 0.02 0.15 -0.04 1.99 2.12 2ab9A1 GLU 12 HG2 0.00 0.01 -0.15 -0.04 2.34 2.17 2ab9A1 GLU 12 HG3 -0.00 -0.01 -0.03 -0.04 2.34 2.26 2ab9A1 ASP 13 H -0.00 0.25 0.15 -0.55 8.40 8.25 2ab9A1 ASP 13 HA 0.00 0.06 0.41 -0.75 4.63 4.35 2ab9A1 ASP 13 HB2 0.00 0.13 -0.29 -0.04 2.71 2.51 2ab9A1 ASP 13 HB3 0.00 -0.01 -0.17 -0.04 2.70 2.48 2ab9A1 ASN 14 H 0.01 0.23 -0.05 -0.55 8.53 8.18 2ab9A1 ASN 14 HA 0.03 0.06 0.39 -0.75 4.76 4.48 2ab9A1 ASN 14 HB2 0.01 0.09 -0.17 -0.04 2.88 2.76 2ab9A1 ASN 14 HB3 0.01 -0.06 -0.07 -0.04 2.79 2.63 2ab9A1 ASN 14 HD21 0.01 -0.14 -0.10 -0.04 7.03 6.75 2ab9A1 ASN 14 HD22 0.02 0.53 -0.06 -0.04 7.74 8.18 2ab9A1 GLY 15 H 0.03 0.15 0.04 -0.55 8.43 8.10 2ab9A1 GLY 15 HA2 -0.05 0.04 0.27 -0.51 4.01 3.76 2ab9A1 GLY 15 HA3 -0.02 0.02 0.45 -0.51 4.01 3.95 2ab9A1 ARG 16 H 0.00 0.08 0.19 -0.55 8.46 8.18 2ab9A1 ARG 16 HA 0.01 0.00 0.31 -0.75 4.34 3.91 2ab9A1 ARG 16 HB2 0.01 0.20 -0.26 -0.04 1.90 1.81 2ab9A1 ARG 16 HB3 0.01 -0.16 0.18 -0.04 1.80 1.80 2ab9A1 ARG 16 HG2 0.01 -0.02 0.03 -0.04 1.67 1.65 2ab9A1 ARG 16 HG3 0.01 0.17 -0.06 -0.04 1.67 1.75 2ab9A1 ARG 16 HD2 0.01 -0.13 -0.14 -0.04 3.22 2.91 2ab9A1 ARG 16 HD3 0.01 0.02 -0.03 -0.04 3.22 3.18 2ab9A1 CYS 17 H 0.02 0.14 0.14 -0.55 8.50 8.25 2ab9A1 CYS 17 HA 0.03 0.19 0.98 -0.75 4.58 5.02 2ab9A1 CYS 17 HB2 0.02 0.01 0.00 -0.04 2.97 2.96 2ab9A1 CYS 17 HB3 0.03 0.01 -0.14 -0.04 2.97 2.82 2ab9A1 THR 18 H 0.04 0.49 0.23 -0.55 8.28 8.49 2ab9A1 THR 18 HA 0.03 0.02 0.40 -0.75 4.39 4.09 2ab9A1 THR 18 HB 0.04 -0.12 -0.06 -0.04 4.32 4.14 2ab9A1 THR 18 HG23 0.04 0.09 0.08 -0.04 1.22 1.39 2ab9A1 LYS 19 H 0.02 0.14 0.05 -0.55 8.42 8.09 2ab9A1 LYS 19 HA 0.02 0.21 0.85 -0.75 4.32 4.64 2ab9A1 LYS 19 HB2 0.01 -0.02 0.16 -0.04 1.87 1.98 2ab9A1 LYS 19 HB3 0.01 -0.01 0.18 -0.04 1.79 1.93 2ab9A1 LYS 19 HG2 0.02 0.07 -0.05 -0.04 1.46 1.45 2ab9A1 LYS 19 HG3 0.01 -0.04 0.01 -0.04 1.46 1.40 2ab9A1 LYS 19 HD2 0.01 0.16 -0.24 -0.04 1.69 1.58 2ab9A1 LYS 19 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.56 2ab9A1 LYS 19 HE2 0.01 -0.04 -0.00 -0.04 2.99 2.92 2ab9A1 LYS 19 HE3 0.01 -0.01 0.03 -0.04 2.99 2.98 2ab9A1 SER 20 H 0.02 0.30 -0.45 -0.55 8.46 7.79 2ab9A1 SER 20 HA 0.01 0.09 0.36 -0.75 4.49 4.20 2ab9A1 SER 20 HB2 0.02 0.14 -0.19 -0.04 3.95 3.88 2ab9A1 SER 20 HB3 0.02 0.05 -0.13 -0.04 3.93 3.83 2ab9A1 ILE 21 H 0.02 0.19 0.12 -0.55 8.25 8.03 2ab9A1 ILE 21 HA 0.02 0.12 0.87 -0.75 4.18 4.43 2ab9A1 ILE 21 HB 0.01 -0.01 0.05 -0.04 1.89 1.91 2ab9A1 ILE 21 HG12 0.01 -0.01 0.09 -0.04 1.49 1.55 2ab9A1 ILE 21 HG13 0.01 -0.01 0.02 -0.04 1.21 1.19 2ab9A1 ILE 21 HG23 0.02 0.01 0.12 -0.04 0.93 1.04 2ab9A1 ILE 21 HD13 0.02 0.01 -0.23 -0.04 0.88 0.64 2ab9A1 PRO 22 HA 0.02 0.06 0.46 -0.51 4.44 4.46 2ab9A1 PRO 22 HB2 0.02 0.07 -0.08 -0.04 2.28 2.25 2ab9A1 PRO 22 HB3 0.02 -0.00 0.07 -0.04 2.02 2.06 2ab9A1 PRO 22 HG2 0.05 0.08 0.05 -0.04 2.03 2.16 2ab9A1 PRO 22 HG3 0.03 0.01 0.02 -0.04 2.03 2.05 2ab9A1 PRO 22 HD2 0.05 0.17 0.24 -0.04 3.68 4.09 2ab9A1 PRO 22 HD3 0.04 0.06 0.30 -0.04 3.65 4.00 2ab9A1 PRO 23 HA 0.03 0.11 0.56 -0.51 4.44 4.63 2ab9A1 PRO 23 HB2 0.01 -0.05 0.23 -0.04 2.28 2.43 2ab9A1 PRO 23 HB3 0.02 0.06 0.14 -0.04 2.02 2.19 2ab9A1 PRO 23 HG2 0.01 -0.03 0.10 -0.04 2.03 2.07 2ab9A1 PRO 23 HG3 0.01 0.13 0.04 -0.04 2.03 2.18 2ab9A1 PRO 23 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2ab9A1 PRO 23 HD3 0.02 -0.03 0.29 -0.04 3.65 3.89 2ab9A1 ILE 24 H 0.04 0.37 0.43 -0.55 8.25 8.53 2ab9A1 ILE 24 HA 0.03 0.09 0.69 -0.75 4.18 4.24 2ab9A1 ILE 24 HB 0.02 0.07 -0.18 -0.04 1.89 1.77 2ab9A1 ILE 24 HG12 0.09 0.00 -0.35 -0.04 1.49 1.20 2ab9A1 ILE 24 HG13 0.02 -0.05 0.05 -0.04 1.21 1.18 2ab9A1 ILE 24 HG23 0.08 0.06 -0.06 -0.04 0.93 0.97 2ab9A1 ILE 24 HD13 -0.05 0.00 -0.08 -0.04 0.88 0.70 2ab9A1 CYS 25 H 0.05 0.16 0.10 -0.55 8.50 8.26 2ab9A1 CYS 25 HA 0.05 0.15 0.78 -0.75 4.58 4.81 2ab9A1 CYS 25 HB2 0.05 -0.02 0.20 -0.04 2.97 3.15 2ab9A1 CYS 25 HB3 0.04 0.03 0.06 -0.04 2.97 3.06 2ab9A1 PHE 26 H 0.11 0.67 -0.02 -0.55 8.34 8.56 2ab9A1 PHE 26 HA -0.04 0.13 0.64 -0.75 4.62 4.60 2ab9A1 PHE 26 HB2 -0.03 -0.01 -0.28 -0.04 3.15 2.78 2ab9A1 PHE 26 HB3 -0.04 0.00 -0.08 -0.04 3.06 2.89 2ab9A1 PHE 26 HD2 -0.06 0.02 -0.07 -0.04 7.28 7.12 2ab9A1 PHE 26 HE2 -0.06 -0.02 -0.05 -0.04 7.38 7.20 2ab9A1 PHE 26 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 2ab9A1 PRO 27 HA -0.22 0.09 0.38 -0.51 4.44 4.18 2ab9A1 PRO 27 HB2 -0.81 0.03 0.23 -0.04 2.28 1.69 2ab9A1 PRO 27 HB3 -0.24 -0.06 0.13 -0.04 2.02 1.81 2ab9A1 PRO 27 HG2 -1.01 0.04 0.09 -0.04 2.03 1.11 2ab9A1 PRO 27 HG3 -0.42 0.02 0.08 -0.04 2.03 1.68 2ab9A1 PRO 27 HD2 -1.43 0.10 0.17 -0.04 3.68 2.48 2ab9A1 PRO 27 HD3 -0.32 0.11 0.11 -0.04 3.65 3.51 2ab9A1 ASP 28 H -0.11 0.76 0.35 -0.55 8.40 8.85 2ab9A1 ASP 28 HA -0.15 0.05 0.60 -0.75 4.63 4.38 2ab9A1 ASP 28 HB2 -0.06 0.07 -0.17 -0.04 2.71 2.52 2ab9A1 ASP 28 HB3 0.20 -0.02 -0.13 -0.04 2.70 2.71 2ab9A1 GLY 29 H 0.11 0.23 0.14 -0.55 8.43 8.37 2ab9A1 GLY 29 HA2 0.06 0.18 0.63 -0.51 4.01 4.36 2ab9A1 GLY 29 HA3 0.07 -0.01 0.20 -0.51 4.01 3.76 2ab9A1 ARG 30 H 0.04 0.64 0.42 -0.55 8.46 9.01 2ab9A1 ARG 30 HA 0.04 0.12 0.76 -0.75 4.34 4.51 2ab9A1 ARG 30 HB2 0.02 0.05 0.15 -0.04 1.90 2.09 2ab9A1 ARG 30 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 2ab9A1 ARG 30 HG2 0.03 -0.02 0.00 -0.04 1.67 1.65 2ab9A1 ARG 30 HG3 0.02 -0.05 -0.06 -0.04 1.67 1.54 2ab9A1 ARG 30 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.17 2ab9A1 ARG 30 HD3 0.03 0.07 -0.03 -0.04 3.22 3.25 2ab9A1 PRO 31 HA 0.02 0.11 0.22 -0.51 4.44 4.28 2ab9A1 PRO 31 HB2 0.01 0.00 0.08 -0.04 2.28 2.33 2ab9A1 PRO 31 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 2ab9A1 PRO 31 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2ab9A1 PRO 31 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 2ab9A1 PRO 31 HD2 0.02 0.06 0.16 -0.04 3.68 3.89 2ab9A1 PRO 31 HD3 0.04 0.25 0.34 -0.04 3.65 4.23